[ { "gkdb_id": "AM-2394", "pdb_name": "AM-2394", "ec50_2.5": "", "ec50_5": "0.06", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =0.64 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Dransfield, P. J. et al. Novel Series of Potent Glucokinase Activators Leading to the Discovery of AM-2394. ACS Med. Chem. Lett. (2016)", "doi": "doi:10.1021\/acsmedchemlett.6b00140", "indexval": "11", "pubchem_id": "71603585", "chembl_id": "CHEMBL4454070", "zinc_id": "ZINC206929891", "bindingdb id": "BDBM50533159", "iupac name": "1-[5-[6-(2-hydroxy-2-methylpropoxy)pyridin-3-yl]-4-(5-methylpyridin-3-yl)oxypyridin-2-yl]-3-methylurea", "smiles": "CNC(=O)Nc1ncc(c(c1)Oc1cncc(c1)C)c1ccc(nc1)OCC(O)(C)C", "inchi": "InChI=1S\/C22H25N5O4\/c1-14-7-16(11-24-9-14)31-18-8-19(27-21(28)23-4)25-12-17(18)15-5-6-20(26-10-15)30-13-22(2,3)29\/h5-12,29H,13H2,1-4H3,(H2,23,25,27,28)", "inchi-key": "QUISANLDBDCMPD-UHFFFAOYSA-N", "molecularformula": "C22H25N5O4", "molecularweight": "423.47", "heavyatoms": "31", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.27", "rotatablebonds": "9", "h-bondacceptors": "7", "h-bonddonors": "3", "molarrefractivity": "116.36", "tpsa": "118.4", "ilogp": "2.47", "xlogp3": "1.81", "wlogp": "3.35", "mlogp": "0.96", "silicos-it_logp": "2.59", "consensus_logp": "2.24", "esol_logs": "-3.44", "esol_solubility_mg": "0.153", "esol_solubility_mol": "0.000362", "esol_class": "Soluble", "ali_logs": "-3.92", "ali_solubility_mg": "0.0512", "ali_solubility_mol": "0.000121", "ali_class": "Soluble", "silicos-it_logsw": "-7.18", "silicos-it_solubility_mg": "0.0000282", "silicos-it_solubility_mol": "6.67E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.6", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.9", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "8.673", "SASA": "784.686", "FOSA": "354.71", "FISA": "171.19", "PISA": "258.78", "WPSA": "0", "volume": "1370.95", "donorHB": "3", "accptHB": "6.75", "dip_2_V": "0.054871", "ACxDN_5_SA": "0.0148994", "glob": "0.760592", "QPpolrz": "46.046", "QPlogPC16": "14.903", "QPlogPoct": "23.932", "QPlogPw": "15.771", "QPlogPo_w": "3.206", "QPlogS": "-5.658", "CIQPlogS": "-5.432", "QPlogHERG": "-5.266", "QPPCaco": "145.057", "QPlogBB": "-1.892", "QPPMDCK": "103.767", "QPlogKp": "-2.995", "IP_eV": "9.129", "EA_eV": "0.723", "metab": "7", "QPlogKhsa": "0.223", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "84.404", "SAfluorine": "0", "SAamideO": "26.498", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.00094212" }, { "gkdb_id": "AMG-1694", "pdb_name": "AMG-1694", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.021", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "PDB ID: 4LY9", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Ashton, K. S. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 1. Discovery of a novel tool compound for in vivo proof-of-concept. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016735", "indexval": "1476", "pubchem_id": "66582747", "chembl_id": "CHEMBL3113979", "zinc_id": "ZINC000112973015", "bindingdb id": "BDBM50447292", "iupac name": "(2R)-1,1,1-trifluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol", "smiles": "C[C@H]1COCCN1C[C@H]1CN(CCN1c1ccc(cc1)[C@](C(F)(F)F)(O)C)S(=O)(=O)c1cccs1", "inchi": "InChI=1S\/C23H30F3N3O4S2\/c1-17-16-33-12-11-27(17)14-20-15-28(35(31,32)21-4-3-13-34-21)9-10-29(20)19-7-5-18(6-8-19)22(2,30)23(24,25)26\/h3-8,13,17,20,30H,9-12,14-16H2,1-2H3\/t17-,20-,22+\/m0\/s1", "inchi-key": "OJTJLEFGCNYTBQ-RBDMOPTHSA-N", "molecularformula": "C23H30F3N3O4S2", "molecularweight": "533.63", "heavyatoms": "35", "aromaticheavyatoms": "11", "stereocentres": "3", "fractioncsp3": "0.57", "rotatablebonds": "7", "h-bondacceptors": "9", "h-bonddonors": "1", "molarrefractivity": "138.83", "tpsa": "109.9", "ilogp": "3.78", "xlogp3": "3.29", "wlogp": "4.21", "mlogp": "1.5", "silicos-it_logp": "2.86", "consensus_logp": "3.13", "esol_logs": "-4.99", "esol_solubility_mg": "0.00544", "esol_solubility_mol": "0.0000102", "esol_class": "Moderately soluble", "ali_logs": "-5.27", "ali_solubility_mg": "0.00284", "ali_solubility_mol": "0.00000532", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.94", "silicos-it_solubility_mg": "0.00617", "silicos-it_solubility_mol": "0.0000116", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.22", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "4.79", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "1", "dipole": "8.343", "SASA": "746.202", "FOSA": "311.64", "FISA": "111.24", "PISA": "194.44", "WPSA": "128.87", "volume": "1421.75", "donorHB": "1", "accptHB": "9.2", "dip_2_V": "0.048955", "ACxDN_5_SA": "0.0123291", "glob": "0.819455", "QPpolrz": "48.749", "QPlogPC16": "13.387", "QPlogPoct": "23.817", "QPlogPw": "12.842", "QPlogPo_w": "3.76", "QPlogS": "-4.737", "CIQPlogS": "-6.167", "QPlogHERG": "-6.107", "QPPCaco": "217.727", "QPlogBB": "-0.188", "QPPMDCK": "535.275", "QPlogKp": "-4.371", "IP_eV": "9.419", "EA_eV": "1.253", "metab": "4", "QPlogKhsa": "0.38", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "77.845", "SAfluorine": "95.871", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "23", "noncon": "8", "Jm": "0.00041601" }, { "gkdb_id": "AMG-3969", "pdb_name": "AMG-3969", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.004", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "PDB ID: 4MQU", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "St. Jean, D. J. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016747", "indexval": "1477", "pubchem_id": "73053709", "chembl_id": "CHEMBL3114185", "zinc_id": "ZINC000003831006", "bindingdb id": "BDBM50447275", "iupac name": "2-[4-[(2S)-4-(6-aminopyridin-3-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "CC#C[C@H]1CN(CCN1c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C21H20F6N4O3S\/c1-2-3-16-13-30(35(33,34)17-8-9-18(28)29-12-17)10-11-31(16)15-6-4-14(5-7-15)19(32,20(22,23)24)21(25,26)27\/h4-9,12,16,32H,10-11,13H2,1H3,(H2,28,29)\/t16-\/m0\/s1", "inchi-key": "SIFKNECWLVONIH-INIZCTEOSA-N", "molecularformula": "C21H20F6N4O3S", "molecularweight": "522.46", "heavyatoms": "35", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.38", "rotatablebonds": "6", "h-bondacceptors": "11", "h-bonddonors": "2", "molarrefractivity": "121.3", "tpsa": "108.1", "ilogp": "2.62", "xlogp3": "3.1", "wlogp": "5.7", "mlogp": "1.95", "silicos-it_logp": "2.12", "consensus_logp": "3.1", "esol_logs": "-4.89", "esol_solubility_mg": "0.00673", "esol_solubility_mol": "0.0000129", "esol_class": "Moderately soluble", "ali_logs": "-5.04", "ali_solubility_mg": "0.00478", "ali_solubility_mol": "0.00000914", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.17", "silicos-it_solubility_mg": "0.00352", "silicos-it_solubility_mol": "0.00000673", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.29", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.08", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.218", "SASA": "752.567", "FOSA": "192.56", "FISA": "184.88", "PISA": "193.63", "WPSA": "181.48", "volume": "1345.70", "donorHB": "3", "accptHB": "7", "dip_2_V": "0.038718", "ACxDN_5_SA": "0.0161107", "glob": "0.783285", "QPpolrz": "45.698", "QPlogPC16": "13.009", "QPlogPoct": "24.759", "QPlogPw": "14.134", "QPlogPo_w": "4.12", "QPlogS": "-7.033", "CIQPlogS": "-7.692", "QPlogHERG": "-5.962", "QPPCaco": "174.834", "QPlogBB": "-1.362", "QPPMDCK": "741.114", "QPlogKp": "-3.669", "IP_eV": "9.164", "EA_eV": "0.671", "metab": "4", "QPlogKhsa": "0.542", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "78.249", "SAfluorine": "181.044", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "1.03811E-0" }, { "gkdb_id": "Astra Zeneca's GKA22", "pdb_name": "Astra_Zeneca_s_GKA22", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.09", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2005", "companyinstitution": "AstraZeneca (UK)", "primaryreference": "McKerrecher, D. et al. Discovery, synthesis and biological evaluation of novel glucokinase activators. Bioorganic Med. Chem. Lett. 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Design of a potent, soluble glucokinase activator with excellent in vivo efficacy. Bioorganic Med. Chem. Lett. 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Structural Basis for Allosteric Regulation of the Monomeric Allosteric Enzyme Human Glucokinase. 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Effects of a Novel Glucokinase Activator, HMS5552, on Glucose Metabolism in a Rat Model of Type 2 Diabetes Mellitus. J. Diabetes Res. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. (2009)", "doi": "doi:10.1016\/j.bmc.2009.04.040", "indexval": "245", "pubchem_id": "45270655", "chembl_id": "CHEMBL563381", "zinc_id": "ZINC000003987101", "bindingdb id": "BDBM50294854", "iupac name": "3-[(2R)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide", "smiles": "OC[C@H](Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc1nccs1)C", "inchi": "InChI=1S\/C20H20N2O6S2\/c1-13(12-23)27-16-9-14(19(24)22-20-21-7-8-29-20)10-17(11-16)28-15-3-5-18(6-4-15)30(2,25)26\/h3-11,13,23H,12H2,1-2H3,(H,21,22,24)\/t13-\/m1\/s1", "inchi-key": "WXZJALPRVRLDDJ-CYBMUJFWSA-N", "molecularformula": "C20H20N2O6S2", "molecularweight": "448.51", "heavyatoms": "30", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.2", "rotatablebonds": "9", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "113.21", "tpsa": "151.4", "ilogp": "2.36", "xlogp3": "2.61", "wlogp": "4.24", "mlogp": "1.32", "silicos-it_logp": "3.2", "consensus_logp": "2.75", "esol_logs": "-4.09", "esol_solubility_mg": "0.0364", "esol_solubility_mol": "0.0000812", "esol_class": "Moderately soluble", "ali_logs": "-5.44", "ali_solubility_mg": "0.00163", "ali_solubility_mol": "0.00000363", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.26", "silicos-it_solubility_mg": "0.000244", "silicos-it_solubility_mol": "0.000000545", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.18", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.62", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "12.083", "SASA": "728.274", "FOSA": "193.13", "FISA": "190.78", "PISA": "290.98", "WPSA": "53.372", "volume": "1286.69", "donorHB": "2", "accptHB": "10.95", "dip_2_V": "0.113468", "ACxDN_5_SA": "0.0212635", "glob": "0.785575", "QPpolrz": "42.34", "QPlogPC16": "14.485", "QPlogPoct": "24.73", "QPlogPw": "16.497", "QPlogPo_w": "1.924", "QPlogS": "-4.374", "CIQPlogS": "-4.973", "QPlogHERG": "-6.389", "QPPCaco": "153.722", "QPlogBB": "-1.909", "QPPMDCK": "128.139", "QPlogKp": "-3.146", "IP_eV": "9.324", "EA_eV": "1.038", "metab": "3", "QPlogKhsa": "-0.405", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "77.351", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.01352184" }, { "gkdb_id": "GKA10-7i", "pdb_name": "GKA10-7i", "ec50_2.5": "3.4", "ec50_5": "", "ec50_10": "1.2", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Iino, T. et al. Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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Structure-activity relationships of 3,5-disubstituted benzamides as glucokinase activators with potent in vivo efficacy. Bioorganic Med. Chem. 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L. et al. Glucokinase-activating ureas. Bioorganic Med. Chem. Lett. 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L. et al. Glucokinase-activating ureas. Bioorganic Med. Chem. Lett. (2005) ", "doi": "doi:10.1016\/j.bmcl.2004.12.083", "indexval": "24", "pubchem_id": "44389928", "chembl_id": "CHEMBL178307", "zinc_id": "ZINC000028130359", "bindingdb id": "BDBM50161678", "iupac name": "3-(5-chloro-1,3-thiazol-2-yl)-1-(cyclopentylmethyl)-1-(6-methoxypyridin-3-yl)urea", "smiles": "COc1ccc(cn1)N(C(=O)Nc1ncc(s1)Cl)CC1CCCC1", "inchi": "InChI=1S\/C16H19ClN4O2S\/c1-23-14-7-6-12(8-18-14)21(10-11-4-2-3-5-11)16(22)20-15-19-9-13(17)24-15\/h6-9,11H,2-5,10H2,1H3,(H,19,20,22)", "inchi-key": "BGAJFKBUJHAHGE-UHFFFAOYSA-N", "molecularformula": "C16H19ClN4O2S", "molecularweight": "366.87", "heavyatoms": "24", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.44", "rotatablebonds": "7", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "96.95", "tpsa": "95.59", "ilogp": "3.59", "xlogp3": "4.06", "wlogp": "4.24", "mlogp": "2.46", "silicos-it_logp": "3.27", "consensus_logp": "3.52", "esol_logs": "-4.55", "esol_solubility_mg": "0.0104", "esol_solubility_mol": "0.0000282", "esol_class": "Moderately soluble", "ali_logs": "-5.77", "ali_solubility_mg": "0.000621", "ali_solubility_mol": "0.00000169", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.03", "silicos-it_solubility_mg": "0.00342", "silicos-it_solubility_mol": "0.00000933", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.66", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.24", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "1", "dipole": "5.058", "SASA": "626.174", "FOSA": "294.78", "FISA": "50.367", "PISA": "160.19", "WPSA": "120.83", "volume": "1108.45", "donorHB": "1", "accptHB": "4.5", "dip_2_V": "0.023082", "ACxDN_5_SA": "0.0071865", "glob": "0.827208", "QPpolrz": "36.526", "QPlogPC16": "11.064", "QPlogPoct": "16.201", "QPlogPw": "8.919", "QPlogPo_w": "4.028", "QPlogS": "-5.12", "CIQPlogS": "-4.866", "QPlogHERG": "-3.718", "QPPCaco": "2318.05", "QPlogBB": "0.068", "QPPMDCK": "8250.22", "QPlogKp": "-1.403", "IP_eV": "9.074", "EA_eV": "1.016", "metab": "3", "QPlogKhsa": "0.225", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "19.24", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "5", "Jm": "0.11001012" }, { "gkdb_id": "GKA1-12", "pdb_name": "GKA1-12", "ec50_2.5": "", "ec50_5": "2", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Maximal activation of GK @ 5nM of Glc= 5", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2005", "companyinstitution": "OSI Pharmaceuticals (USA); Prosidion Limited (UK)", "primaryreference": "Castelhano, A. L. et al. Glucokinase-activating ureas. Bioorganic Med. Chem. Lett. (2005) ", "doi": "doi:10.1016\/j.bmcl.2004.12.083", "indexval": "25", "pubchem_id": "44389929", "chembl_id": "CHEMBL178308", "zinc_id": "ZINC000028130403", "bindingdb id": "BDBM50161672", "iupac name": "3-(5-bromo-1,3-thiazol-2-yl)-1-(cyclopentylmethyl)-1-(6-methoxypyridin-3-yl)urea", "smiles": "COc1ccc(cn1)N(C(=O)Nc1ncc(s1)Br)CC1CCCC1", "inchi": "InChI=1S\/C16H19BrN4O2S\/c1-23-14-7-6-12(8-18-14)21(10-11-4-2-3-5-11)16(22)20-15-19-9-13(17)24-15\/h6-9,11H,2-5,10H2,1H3,(H,19,20,22)", "inchi-key": "FPULTEMSSLVQMG-UHFFFAOYSA-N", "molecularformula": "C16H19BrN4O2S", "molecularweight": "411.32", "heavyatoms": "24", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.44", "rotatablebonds": "7", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "99.64", "tpsa": "95.59", "ilogp": "3.33", "xlogp3": "4.12", "wlogp": "4.35", "mlogp": "2.58", "silicos-it_logp": "3.31", "consensus_logp": "3.54", "esol_logs": "-4.86", "esol_solubility_mg": "0.00564", "esol_solubility_mol": "0.0000137", "esol_class": "Moderately soluble", "ali_logs": "-5.83", "ali_solubility_mg": "0.000603", "ali_solubility_mol": "0.00000147", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.23", "silicos-it_solubility_mg": "0.00242", "silicos-it_solubility_mol": "0.00000589", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.88", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.24", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "1", "dipole": "5.042", "SASA": "631.589", "FOSA": "294.78", "FISA": "50.369", "PISA": "160.07", "WPSA": "126.36", "volume": "1117.79", "donorHB": "1", "accptHB": "4.5", "dip_2_V": "0.022745", "ACxDN_5_SA": "0.0071249", "glob": "0.824719", "QPpolrz": "36.899", "QPlogPC16": "11.19", "QPlogPoct": "16.348", "QPlogPw": "8.933", "QPlogPo_w": "4.108", "QPlogS": "-5.24", "CIQPlogS": "-5.777", "QPlogHERG": "-3.757", "QPPCaco": "2317.77", "QPlogBB": "0.079", "QPPMDCK": "8845.63", "QPlogKp": "-1.404", "IP_eV": "9.201", "EA_eV": "1.218", "metab": "3", "QPlogKhsa": "0.249", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "19.244", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "5", "Jm": "0.09338033" }, { "gkdb_id": "GKA11-21a", "pdb_name": "GKA11-21a", "ec50_2.5": "0.53", "ec50_5": "", "ec50_10": "0.08", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Iino, T. et al. Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": " doi:10.1016\/j.bmcl.2009.08.064", "indexval": "255", "pubchem_id": "11718171", "chembl_id": "CHEMBL575067", "zinc_id": "ZINC000034641667", "bindingdb id": "BDBM50300586", "iupac name": "N-(1-methylpyrazol-3-yl)-6-(2-methylsulfonylphenoxy)quinazolin-4-amine", "smiles": "Cn1ccc(n1)Nc1ncnc2c1cc(cc2)Oc1ccccc1S(=O)(=O)C", "inchi": "InChI=1S\/C19H17N5O3S\/c1-24-10-9-18(23-24)22-19-14-11-13(7-8-15(14)20-12-21-19)27-16-5-3-4-6-17(16)28(2,25)26\/h3-12H,1-2H3,(H,20,21,22,23)", "inchi-key": "HNSNAZPWBJZUIR-UHFFFAOYSA-N", "molecularformula": "C19H17N5O3S", "molecularweight": "395.43", "heavyatoms": "28", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.11", "rotatablebonds": "5", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "105.74", "tpsa": "107.3", "ilogp": "1.96", "xlogp3": "2.83", "wlogp": "4.38", "mlogp": "2.07", "silicos-it_logp": "1.46", "consensus_logp": "2.54", "esol_logs": "-4.3", "esol_solubility_mg": "0.0198", "esol_solubility_mol": "0.0000502", "esol_class": "Moderately soluble", "ali_logs": "-4.74", "ali_solubility_mg": "0.00715", "ali_solubility_mol": "0.0000181", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.79", "silicos-it_solubility_mg": "0.0000637", "silicos-it_solubility_mol": "0.000000161", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.7", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.22", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "Yes", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.202", "SASA": "667.529", "FOSA": "151.87", "FISA": "152.18", "PISA": "363.19", "WPSA": "0.285", "volume": "1171.28", "donorHB": "1", "accptHB": "8.5", "dip_2_V": "0.032843", "ACxDN_5_SA": "0.0127335", "glob": "0.805011", "QPpolrz": "40.979", "QPlogPC16": "12.968", "QPlogPoct": "20.22", "QPlogPw": "13.565", "QPlogPo_w": "2.435", "QPlogS": "-4.475", "CIQPlogS": "-5.108", "QPlogHERG": "-6.419", "QPPCaco": "357.088", "QPlogBB": "-1.303", "QPPMDCK": "163.122", "QPlogKp": "-2.565", "IP_eV": "8.547", "EA_eV": "1.297", "metab": "1", "QPlogKhsa": "-0.1", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "86.894", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.03610832" }, { "gkdb_id": "GKA11-21b", "pdb_name": "GKA11-21b", "ec50_2.5": "0.3", "ec50_5": "", "ec50_10": "0.06", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Iino, T. et al. Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": " doi:10.1016\/j.bmcl.2009.08.064", "indexval": "257", "pubchem_id": "23160266", "chembl_id": "CHEMBL575087", "zinc_id": "ZINC000045289901", "bindingdb id": "BDBM50300588", "iupac name": "6-(2,6-difluorophenoxy)-N-(1-methylpyrazol-3-yl)quinazolin-4-amine", "smiles": "Cn1ccc(n1)Nc1ncnc2c1cc(cc2)Oc1c(F)cccc1F", "inchi": "InChI=1S\/C18H13F2N5O\/c1-25-8-7-16(24-25)23-18-12-9-11(5-6-15(12)21-10-22-18)26-17-13(19)3-2-4-14(17)20\/h2-10H,1H3,(H,21,22,23,24)", "inchi-key": "IASPBPPPOAHMMS-UHFFFAOYSA-N", "molecularformula": "C18H13F2N5O", "molecularweight": "353.33", "heavyatoms": "26", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.06", "rotatablebonds": "4", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "92.56", "tpsa": "64.86", "ilogp": "2.91", "xlogp3": "3.79", "wlogp": "5.02", "mlogp": "2.99", "silicos-it_logp": "2.96", "consensus_logp": "3.53", "esol_logs": "-4.75", "esol_solubility_mg": "0.00625", "esol_solubility_mol": "0.0000177", "esol_class": "Moderately soluble", "ali_logs": "-4.85", "ali_solubility_mg": "0.00504", "ali_solubility_mol": "0.0000143", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.07", "silicos-it_solubility_mg": "0.00003", "silicos-it_solubility_mol": "8.49E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.76", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "2.79", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "Yes", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "5.662", "SASA": "585.309", "FOSA": "93.717", "FISA": "58.281", "PISA": "388.62", "WPSA": "44.684", "volume": "1042.38", "donorHB": "1", "accptHB": "4.5", "dip_2_V": "0.030750", "ACxDN_5_SA": "0.0076882", "glob": "0.849439", "QPpolrz": "36.705", "QPlogPC16": "10.997", "QPlogPoct": "16.495", "QPlogPw": "9.198", "QPlogPo_w": "4.167", "QPlogS": "-4.863", "CIQPlogS": "-5.854", "QPlogHERG": "-5.822", "QPPCaco": "2774.71", "QPlogBB": "-0.106", "QPPMDCK": "2619.37", "QPlogKp": "-0.841", "IP_eV": "8.327", "EA_eV": "1.064", "metab": "1", "QPlogKhsa": "0.419", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "44.684", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.69905826" }, { "gkdb_id": "GKA11-21d", "pdb_name": "GKA11-21d", "ec50_2.5": "0.14", "ec50_5": "", "ec50_10": "0.04", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Iino, T. et al. Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": " doi:10.1016\/j.bmcl.2009.08.064", "indexval": "261", "pubchem_id": "23160260", "chembl_id": "CHEMBL573964", "zinc_id": "ZINC000045261924", "bindingdb id": "BDBM50300592", "iupac name": "6-(4-methyl-2-methylsulfonylphenoxy)-N-(1-methylpyrazol-3-yl)quinazolin-4-amine", "smiles": "Cc1ccc(c(c1)S(=O)(=O)C)Oc1ccc2c(c1)c(ncn2)Nc1ccn(n1)C", "inchi": "InChI=1S\/C20H19N5O3S\/c1-13-4-7-17(18(10-13)29(3,26)27)28-14-5-6-16-15(11-14)20(22-12-21-16)23-19-8-9-25(2)24-19\/h4-12H,1-3H3,(H,21,22,23,24)", "inchi-key": "UXSQYXDWUHUHEM-UHFFFAOYSA-N", "molecularformula": "C20H19N5O3S", "molecularweight": "409.46", "heavyatoms": "29", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.15", "rotatablebonds": "5", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "110.7", "tpsa": "107.3", "ilogp": "2.51", "xlogp3": "3.19", "wlogp": "4.69", "mlogp": "2.3", "silicos-it_logp": "1.97", "consensus_logp": "2.93", "esol_logs": "-4.59", "esol_solubility_mg": "0.0104", "esol_solubility_mol": "0.0000255", "esol_class": "Moderately soluble", "ali_logs": "-5.12", "ali_solubility_mg": "0.00313", "ali_solubility_mol": "0.00000765", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.17", "silicos-it_solubility_mg": "0.0000278", "silicos-it_solubility_mol": "6.79E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.53", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.28", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "Yes", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.317", "SASA": "698.95", "FOSA": "239.66", "FISA": "152.18", "PISA": "306.82", "WPSA": "0.285", "volume": "1230.12", "donorHB": "1", "accptHB": "8.5", "dip_2_V": "0.032436", "ACxDN_5_SA": "0.0121611", "glob": "0.794361", "QPpolrz": "42.795", "QPlogPC16": "13.155", "QPlogPoct": "20.73", "QPlogPw": "13.258", "QPlogPo_w": "2.728", "QPlogS": "-5.013", "CIQPlogS": "-5.388", "QPlogHERG": "-6.323", "QPPCaco": "357.088", "QPlogBB": "-1.345", "QPPMDCK": "163.122", "QPlogKp": "-2.763", "IP_eV": "8.531", "EA_eV": "1.277", "metab": "2", "QPlogKhsa": "0.046", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "88.606", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.00685446" }, { "gkdb_id": "GKA11-21h", "pdb_name": "GKA11-21h", "ec50_2.5": "0.07", "ec50_5": "", "ec50_10": "0.01", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Iino, T. et al. Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": " doi:10.1016\/j.bmcl.2009.08.064", "indexval": "262", "pubchem_id": "23160348", "chembl_id": "CHEMBL572840", "zinc_id": "ZINC000002384643", "bindingdb id": "BDBM50300593", "iupac name": "3-methyl-2-[4-[(1-methylpyrazol-3-yl)amino]quinazolin-6-yl]oxybenzonitrile", "smiles": "N#Cc1cccc(c1Oc1ccc2c(c1)c(ncn2)Nc1ccn(n1)C)C", "inchi": "InChI=1S\/C20H16N6O\/c1-13-4-3-5-14(11-21)19(13)27-15-6-7-17-16(10-15)20(23-12-22-17)24-18-8-9-26(2)25-18\/h3-10,12H,1-2H3,(H,22,23,24,25)", "inchi-key": "LXXVOFSEARSYCJ-UHFFFAOYSA-N", "molecularformula": "C20H16N6O", "molecularweight": "356.38", "heavyatoms": "27", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.1", "rotatablebonds": "4", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "102.33", "tpsa": "88.65", "ilogp": "2.72", "xlogp3": "3.67", "wlogp": "4.08", "mlogp": "2.08", "silicos-it_logp": "2.66", "consensus_logp": "3.04", "esol_logs": "-4.67", "esol_solubility_mg": "0.00756", "esol_solubility_mol": "0.0000212", "esol_class": "Moderately soluble", "ali_logs": "-5.22", "ali_solubility_mg": "0.00214", "ali_solubility_mol": "0.00000601", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.98", "silicos-it_solubility_mg": "0.000037", "silicos-it_solubility_mol": "0.000000104", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.87", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "2.96", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "Yes", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "9.824", "SASA": "627.195", "FOSA": "162.23", "FISA": "118.05", "PISA": "346.89", "WPSA": "0", "volume": "1123.95", "donorHB": "1", "accptHB": "6", "dip_2_V": "0.085875", "ACxDN_5_SA": "0.0095664", "glob": "0.833544", "QPpolrz": "38.929", "QPlogPC16": "12.159", "QPlogPoct": "18.781", "QPlogPw": "10.663", "QPlogPo_w": "3.419", "QPlogS": "-5.702", "CIQPlogS": "-6.324", "QPlogHERG": "-5.88", "QPPCaco": "752.236", "QPlogBB": "-0.871", "QPPMDCK": "363.667", "QPlogKp": "-1.993", "IP_eV": "8.434", "EA_eV": "1.055", "metab": "2", "QPlogKhsa": "0.294", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.00719568" }, { "gkdb_id": "GKA11-21i", "pdb_name": "GKA11-21i", "ec50_2.5": "2", "ec50_5": "", "ec50_10": "0.2", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Iino, T. et al. Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": " doi:10.1016\/j.bmcl.2009.08.064", "indexval": "263", "pubchem_id": "45483594", "chembl_id": "CHEMBL572841", "zinc_id": "ZINC000045288673", "bindingdb id": "BDBM50300594", "iupac name": "N-(1-methylpyrazol-3-yl)-6-pyridin-2-yloxyquinazolin-4-amine", "smiles": "Cn1ccc(n1)Nc1ncnc2c1cc(cc2)Oc1ccccn1", "inchi": "InChI=1S\/C17H14N6O\/c1-23-9-7-15(22-23)21-17-13-10-12(5-6-14(13)19-11-20-17)24-16-4-2-3-8-18-16\/h2-11H,1H3,(H,19,20,21,22)", "inchi-key": "PBJSTJDOBCOIKM-UHFFFAOYSA-N", "molecularformula": "C17H14N6O", "molecularweight": "318.33", "heavyatoms": "24", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.06", "rotatablebonds": "4", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "90.44", "tpsa": "77.75", "ilogp": "2.37", "xlogp3": "2.85", "wlogp": "3.29", "mlogp": "1.86", "silicos-it_logp": "1.58", "consensus_logp": "2.39", "esol_logs": "-3.99", "esol_solubility_mg": "0.0324", "esol_solubility_mol": "0.000102", "esol_class": "Soluble", "ali_logs": "-4.14", "ali_solubility_mg": "0.023", "ali_solubility_mol": "0.0000722", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.16", "silicos-it_solubility_mg": "0.000219", "silicos-it_solubility_mol": "0.000000689", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.22", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "2.89", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "Yes", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "4.22", "SASA": "595.203", "FOSA": "93.805", "FISA": "79.705", "PISA": "421.69", "WPSA": "0", "volume": "1018.90", "donorHB": "1", "accptHB": "5.5", "dip_2_V": "0.017476", "ACxDN_5_SA": "0.0092405", "glob": "0.822726", "QPpolrz": "36.081", "QPlogPC16": "11.386", "QPlogPoct": "16.472", "QPlogPw": "10.562", "QPlogPo_w": "3.299", "QPlogS": "-4.487", "CIQPlogS": "-4.759", "QPlogHERG": "-6.412", "QPPCaco": "1738.04", "QPlogBB": "-0.463", "QPPMDCK": "899.139", "QPlogKp": "-1.119", "IP_eV": "8.402", "EA_eV": "0.993", "metab": "2", "QPlogKhsa": "0.151", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.78811237" }, { "gkdb_id": "GKA11-21j", "pdb_name": "GKA11-21j", "ec50_2.5": "6.1", "ec50_5": "", "ec50_10": "0.8", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Iino, T. et al. Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": " doi:10.1016\/j.bmcl.2009.08.064", "indexval": "269", "pubchem_id": "45483589", "chembl_id": "CHEMBL577592", "zinc_id": "ZINC000045290994", "bindingdb id": "BDBM50300600", "iupac name": "N,N-dimethyl-2-[4-[(1-methylpyrazol-3-yl)amino]quinazolin-6-yl]oxypyridine-3-carboxamide", "smiles": "Cn1ccc(n1)Nc1ncnc2c1cc(cc2)Oc1ncccc1C(=O)N(C)C", "inchi": "InChI=1S\/C20H19N7O2\/c1-26(2)20(28)14-5-4-9-21-19(14)29-13-6-7-16-15(11-13)18(23-12-22-16)24-17-8-10-27(3)25-17\/h4-12H,1-3H3,(H,22,23,24,25)", "inchi-key": "MFZMDRCHHCCOMV-UHFFFAOYSA-N", "molecularformula": "C20H19N7O2", "molecularweight": "389.41", "heavyatoms": "29", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.15", "rotatablebonds": "6", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "108.34", "tpsa": "98.06", "ilogp": "2.66", "xlogp3": "2.31", "wlogp": "3", "mlogp": "1.59", "silicos-it_logp": "1.15", "consensus_logp": "2.14", "esol_logs": "-3.85", "esol_solubility_mg": "0.0551", "esol_solubility_mol": "0.000141", "esol_class": "Soluble", "ali_logs": "-4.01", "ali_solubility_mg": "0.0383", "ali_solubility_mol": "0.0000983", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.17", "silicos-it_solubility_mg": "0.000261", "silicos-it_solubility_mol": "0.000000671", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.04", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.17", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "Yes", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "9.222", "SASA": "671.577", "FOSA": "200.53", "FISA": "109.89", "PISA": "361.14", "WPSA": "0", "volume": "1220.36", "donorHB": "1", "accptHB": "8.5", "dip_2_V": "0.069691", "ACxDN_5_SA": "0.0126568", "glob": "0.822360", "QPpolrz": "42.923", "QPlogPC16": "13.104", "QPlogPoct": "21.277", "QPlogPw": "13.273", "QPlogPo_w": "3.041", "QPlogS": "-4.543", "CIQPlogS": "-4.989", "QPlogHERG": "-6.129", "QPPCaco": "898.947", "QPlogBB": "-0.821", "QPPMDCK": "440.902", "QPlogKp": "-1.793", "IP_eV": "8.521", "EA_eV": "1.05", "metab": "2", "QPlogKhsa": "0.039", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.17995778" }, { "gkdb_id": "GKA11-21p", "pdb_name": "GKA11-21p", "ec50_2.5": "1.5", "ec50_5": "", "ec50_10": "0.15", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Iino, T. et al. Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": " doi:10.1016\/j.bmcl.2009.08.064", "indexval": "270", "pubchem_id": "23160263", "chembl_id": "CHEMBL575278", "zinc_id": "ZINC000045300201", "bindingdb id": "BDBM50300601", "iupac name": "[2-[4-[(1-methylpyrazol-3-yl)amino]quinazolin-6-yl]oxypyridin-3-yl]methanol", "smiles": "OCc1cccnc1Oc1ccc2c(c1)c(ncn2)Nc1ccn(n1)C", "inchi": "InChI=1S\/C18H16N6O2\/c1-24-8-6-16(23-24)22-17-14-9-13(4-5-15(14)20-11-21-17)26-18-12(10-25)3-2-7-19-18\/h2-9,11,25H,10H2,1H3,(H,20,21,22,23)", "inchi-key": "UVCGNRRZRNVRSI-UHFFFAOYSA-N", "molecularformula": "C18H16N6O2", "molecularweight": "348.36", "heavyatoms": "26", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.11", "rotatablebonds": "5", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "96.57", "tpsa": "97.98", "ilogp": "2.22", "xlogp3": "1.97", "wlogp": "2.63", "mlogp": "1.3", "silicos-it_logp": "1.46", "consensus_logp": "1.92", "esol_logs": "-3.51", "esol_solubility_mg": "0.108", "esol_solubility_mol": "0.00031", "esol_class": "Soluble", "ali_logs": "-3.65", "ali_solubility_mg": "0.0774", "ali_solubility_mol": "0.000222", "ali_class": "Soluble", "silicos-it_logsw": "-5.97", "silicos-it_solubility_mg": "0.00037", "silicos-it_solubility_mol": "0.00000106", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.03", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "2.98", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "Yes", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.036", "SASA": "634.267", "FOSA": "135.35", "FISA": "138.96", "PISA": "359.94", "WPSA": "0", "volume": "1095.58", "donorHB": "2", "accptHB": "7.2", "dip_2_V": "0.014867", "ACxDN_5_SA": "0.0160537", "glob": "0.810321", "QPpolrz": "37.276", "QPlogPC16": "12.339", "QPlogPoct": "19.325", "QPlogPw": "13.337", "QPlogPo_w": "2.508", "QPlogS": "-4.291", "CIQPlogS": "-4.695", "QPlogHERG": "-6.318", "QPPCaco": "476.536", "QPlogBB": "-1.209", "QPPMDCK": "222.029", "QPlogKp": "-2.237", "IP_eV": "8.393", "EA_eV": "1.048", "metab": "3", "QPlogKhsa": "-0.055", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "89.565", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.10329174" }, { "gkdb_id": "GKA11-25a", "pdb_name": "GKA11-25a", "ec50_2.5": "0.19", "ec50_5": "", "ec50_10": "0.03", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Iino, T. et al. Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": " doi:10.1016\/j.bmcl.2009.08.064", "indexval": "271", "pubchem_id": "11690454", "chembl_id": "CHEMBL578638", "zinc_id": "ZINC000038253868", "bindingdb id": "BDBM50300602", "iupac name": "N-(1-ethylpyrazol-3-yl)-6-(2-fluoro-6-methylsulfonylphenoxy)quinazolin-4-amine", "smiles": "CCn1ccc(n1)Nc1ncnc2c1cc(cc2)Oc1c(F)cccc1S(=O)(=O)C", "inchi": "InChI=1S\/C20H18FN5O3S\/c1-3-26-10-9-18(25-26)24-20-14-11-13(7-8-16(14)22-12-23-20)29-19-15(21)5-4-6-17(19)30(2,27)28\/h4-12H,3H2,1-2H3,(H,22,23,24,25)", "inchi-key": "CKHWLHPHVXMPHI-UHFFFAOYSA-N", "molecularformula": "C20H18FN5O3S", "molecularweight": "427.45", "heavyatoms": "30", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.15", "rotatablebonds": "6", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "110.5", "tpsa": "107.3", "ilogp": "2.31", "xlogp3": "3.23", "wlogp": "5.43", "mlogp": "2.41", "silicos-it_logp": "2.27", "consensus_logp": "3.13", "esol_logs": "-4.65", "esol_solubility_mg": "0.00963", "esol_solubility_mol": "0.0000225", "esol_class": "Moderately soluble", "ali_logs": "-5.16", "ali_solubility_mg": "0.00297", "ali_solubility_mol": "0.00000695", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.45", "silicos-it_solubility_mg": "0.0000152", "silicos-it_solubility_mol": "3.56E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.61", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.33", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "Yes", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "6.89", "SASA": "702.202", "FOSA": "215.77", "FISA": "109.10", "PISA": "350.40", "WPSA": "26.926", "volume": "1249.80", "donorHB": "1", "accptHB": "8.5", "dip_2_V": "0.037988", "ACxDN_5_SA": "0.0121048", "glob": "0.799095", "QPpolrz": "43.357", "QPlogPC16": "13.16", "QPlogPoct": "20.984", "QPlogPw": "13.058", "QPlogPo_w": "3.304", "QPlogS": "-5.022", "CIQPlogS": "-5.749", "QPlogHERG": "-6.454", "QPPCaco": "914.706", "QPlogBB": "-0.871", "QPPMDCK": "630.959", "QPlogKp": "-1.72", "IP_eV": "8.175", "EA_eV": "1.076", "metab": "1", "QPlogKhsa": "0.058", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "26.926", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.07740494" }, { "gkdb_id": "GKA11-25b", "pdb_name": "GKA11-25b", "ec50_2.5": "0.12", "ec50_5": "", "ec50_10": "0.04", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Iino, T. et al. Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": " doi:10.1016\/j.bmcl.2009.08.064", "indexval": "273", "pubchem_id": "45483611", "chembl_id": "CHEMBL575904", "zinc_id": "ZINC000045298868", "bindingdb id": "BDBM50300604", "iupac name": "N-[6-(2-fluoro-6-methylsulfonylphenoxy)quinazolin-4-yl]-3-methyl-1,2,4-thiadiazol-5-amine", "smiles": "Cc1nsc(n1)Nc1ncnc2c1cc(cc2)Oc1c(F)cccc1S(=O)(=O)C", "inchi": "InChI=1S\/C18H14FN5O3S2\/c1-10-22-18(28-24-10)23-17-12-8-11(6-7-14(12)20-9-21-17)27-16-13(19)4-3-5-15(16)29(2,25)26\/h3-9H,1-2H3,(H,20,21,22,23,24)", "inchi-key": "KLYQDJNGFRQPRS-UHFFFAOYSA-N", "molecularformula": "C18H14FN5O3S2", "molecularweight": "431.46", "heavyatoms": "29", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.11", "rotatablebonds": "5", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "107.08", "tpsa": "143.5", "ilogp": "2.54", "xlogp3": "3.85", "wlogp": "5.37", "mlogp": "1.55", "silicos-it_logp": "3.49", "consensus_logp": "3.36", "esol_logs": "-5.15", "esol_solubility_mg": "0.00308", "esol_solubility_mol": "0.00000714", "esol_class": "Moderately soluble", "ali_logs": "-6.56", "ali_solubility_mg": "0.000118", "ali_solubility_mol": "0.000000274", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.55", "silicos-it_solubility_mg": "0.0000121", "silicos-it_solubility_mol": "2.81E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.2", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.36", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "Yes", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.116", "SASA": "672.57", "FOSA": "153.11", "FISA": "176.07", "PISA": "270.59", "WPSA": "72.786", "volume": "1183.19", "donorHB": "1", "accptHB": "9.5", "dip_2_V": "0.022123", "ACxDN_5_SA": "0.0141249", "glob": "0.804388", "QPpolrz": "40.571", "QPlogPC16": "12.701", "QPlogPoct": "20.799", "QPlogPw": "14.12", "QPlogPo_w": "2.09", "QPlogS": "-4.502", "CIQPlogS": "-5.422", "QPlogHERG": "-5.988", "QPPCaco": "211.94", "QPlogBB": "-1.373", "QPPMDCK": "231.627", "QPlogKp": "-3.331", "IP_eV": "9.133", "EA_eV": "1.73", "metab": "2", "QPlogKhsa": "-0.273", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "80.82", "SAfluorine": "30.238", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.00633749" }, { "gkdb_id": "GKA11-25d", "pdb_name": "GKA11-25d", "ec50_2.5": "0.18", "ec50_5": "", "ec50_10": "33", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Iino, T. et al. Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": " doi:10.1016\/j.bmcl.2009.08.064", "indexval": "275", "pubchem_id": "23160298", "chembl_id": "CHEMBL573065", "zinc_id": "ZINC000045287880", "bindingdb id": "BDBM50300606", "iupac name": "6-(2-fluoro-6-methylsulfonylphenoxy)-N-pyridazin-3-ylquinazolin-4-amine", "smiles": "Fc1cccc(c1Oc1ccc2c(c1)c(ncn2)Nc1cccnn1)S(=O)(=O)C", "inchi": "InChI=1S\/C19H14FN5O3S\/c1-29(26,27)16-5-2-4-14(20)18(16)28-12-7-8-15-13(10-12)19(22-11-21-15)24-17-6-3-9-23-25-17\/h2-11H,1H3,(H,21,22,24,25)", "inchi-key": "PMEZVUVZIHHTLI-UHFFFAOYSA-N", "molecularformula": "C19H14FN5O3S", "molecularweight": "411.41", "heavyatoms": "29", "aromaticheavyatoms": "22", "stereocentres": "0", "fractioncsp3": "0.05", "rotatablebonds": "5", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "104.24", "tpsa": "115.3", "ilogp": "2.34", "xlogp3": "2.54", "wlogp": "5", "mlogp": "2.15", "silicos-it_logp": "2.33", "consensus_logp": "2.87", "esol_logs": "-4.22", "esol_solubility_mg": "0.0247", "esol_solubility_mol": "0.0000599", "esol_class": "Moderately soluble", "ali_logs": "-4.61", "ali_solubility_mg": "0.0101", "ali_solubility_mol": "0.0000246", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.91", "silicos-it_solubility_mg": "0.00000503", "silicos-it_solubility_mol": "1.22E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.01", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.18", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "Yes", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.821", "SASA": "656.086", "FOSA": "78.659", "FISA": "157.15", "PISA": "393.23", "WPSA": "27.037", "volume": "1155.48", "donorHB": "1", "accptHB": "9.5", "dip_2_V": "0.052934", "ACxDN_5_SA": "0.0144798", "glob": "0.811671", "QPpolrz": "40.633", "QPlogPC16": "12.882", "QPlogPoct": "21.143", "QPlogPw": "14.77", "QPlogPo_w": "2.025", "QPlogS": "-4.025", "CIQPlogS": "-5.083", "QPlogHERG": "-6.455", "QPPCaco": "320.359", "QPlogBB": "-1.262", "QPPMDCK": "203.289", "QPlogKp": "-2.55", "IP_eV": "8.707", "EA_eV": "1.228", "metab": "4", "QPlogKhsa": "-0.338", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "83.651", "SAfluorine": "26.926", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "22", "noncon": "0", "Jm": "0.10922071" }, { "gkdb_id": "GKA11-25f", "pdb_name": "GKA11-25f", "ec50_2.5": "0.57", "ec50_5": "", "ec50_10": "0.07", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Iino, T. et al. Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": " doi:10.1016\/j.bmcl.2009.08.064", "indexval": "276", "pubchem_id": "11711284", "chembl_id": "CHEMBL576936", "zinc_id": "ZINC000034636124", "bindingdb id": "BDBM50300607", "iupac name": "6-(2-fluoro-6-methylsulfonylphenoxy)-N-pyrazin-2-ylquinazolin-4-amine", "smiles": "Fc1cccc(c1Oc1ccc2c(c1)c(ncn2)Nc1nccnc1)S(=O)(=O)C", "inchi": "InChI=1S\/C19H14FN5O3S\/c1-29(26,27)16-4-2-3-14(20)18(16)28-12-5-6-15-13(9-12)19(24-11-23-15)25-17-10-21-7-8-22-17\/h2-11H,1H3,(H,22,23,24,25)", "inchi-key": "IUEBYYLPBPERIC-UHFFFAOYSA-N", "molecularformula": "C19H14FN5O3S", "molecularweight": "411.41", "heavyatoms": "29", "aromaticheavyatoms": "22", "stereocentres": "0", "fractioncsp3": "0.05", "rotatablebonds": "5", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "104.24", "tpsa": "115.3", "ilogp": "2", "xlogp3": "2.48", "wlogp": "5", "mlogp": "1.34", "silicos-it_logp": "2.33", "consensus_logp": "2.63", "esol_logs": "-4.18", "esol_solubility_mg": "0.0269", "esol_solubility_mol": "0.0000654", "esol_class": "Moderately soluble", "ali_logs": "-4.55", "ali_solubility_mg": "0.0117", "ali_solubility_mol": "0.0000284", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.91", "silicos-it_solubility_mg": "0.00000503", "silicos-it_solubility_mol": "1.22E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.05", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.21", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "Yes", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "Yes", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.717", "SASA": "656.418", "FOSA": "78.659", "FISA": "150.65", "PISA": "400.06", "WPSA": "27.037", "volume": "1155.83", "donorHB": "1", "accptHB": "9.5", "dip_2_V": "0.051520", "ACxDN_5_SA": "0.0144725", "glob": "0.811426", "QPpolrz": "40.713", "QPlogPC16": "12.888", "QPlogPoct": "21.129", "QPlogPw": "14.773", "QPlogPo_w": "2.08", "QPlogS": "-4.031", "CIQPlogS": "-5.083", "QPlogHERG": "-6.491", "QPPCaco": "369.149", "QPlogBB": "-1.197", "QPPMDCK": "236.95", "QPlogKp": "-2.407", "IP_eV": "8.667", "EA_eV": "1.216", "metab": "5", "QPlogKhsa": "-0.337", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "85.074", "SAfluorine": "26.926", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "22", "noncon": "0", "Jm": "0.15011882" }, { "gkdb_id": "GKA11-25g", "pdb_name": "GKA11-25g", "ec50_2.5": "0.31", "ec50_5": "", "ec50_10": "0.04", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Iino, T. et al. Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": " doi:10.1016\/j.bmcl.2009.08.064", "indexval": "277", "pubchem_id": "23160316", "chembl_id": "CHEMBL575918", "zinc_id": "ZINC000045300269", "bindingdb id": "BDBM50300608", "iupac name": "6-(2-fluoro-6-methylsulfonylphenoxy)-N-(5-methylpyrazin-2-yl)quinazolin-4-amine", "smiles": "Cc1ncc(nc1)Nc1ncnc2c1cc(cc2)Oc1c(F)cccc1S(=O)(=O)C", "inchi": "InChI=1S\/C20H16FN5O3S\/c1-12-9-23-18(10-22-12)26-20-14-8-13(6-7-16(14)24-11-25-20)29-19-15(21)4-3-5-17(19)30(2,27)28\/h3-11H,1-2H3,(H,23,24,25,26)", "inchi-key": "ZUYWFBJBQWODEQ-UHFFFAOYSA-N", "molecularformula": "C20H16FN5O3S", "molecularweight": "425.44", "heavyatoms": "30", "aromaticheavyatoms": "22", "stereocentres": "0", "fractioncsp3": "0.1", "rotatablebonds": "5", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "109.21", "tpsa": "115.3", "ilogp": "2.18", "xlogp3": "2.88", "wlogp": "5.31", "mlogp": "1.56", "silicos-it_logp": "2.84", "consensus_logp": "2.95", "esol_logs": "-4.5", "esol_solubility_mg": "0.0133", "esol_solubility_mol": "0.0000313", "esol_class": "Moderately soluble", "ali_logs": "-4.96", "ali_solubility_mg": "0.00464", "ali_solubility_mol": "0.0000109", "ali_class": "Moderately soluble", "silicos-it_logsw": "-8.29", "silicos-it_solubility_mg": "0.00000219", "silicos-it_solubility_mol": "5.15E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.85", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.3", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "Yes", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "Yes", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "3.62", "SASA": "690.138", "FOSA": "149.15", "FISA": "157.89", "PISA": "352.56", "WPSA": "30.522", "volume": "1217.29", "donorHB": "1", "accptHB": "9", "dip_2_V": "0.010764", "ACxDN_5_SA": "0.0130409", "glob": "0.798898", "QPpolrz": "42.718", "QPlogPC16": "13.189", "QPlogPoct": "20.944", "QPlogPw": "14.089", "QPlogPo_w": "2.569", "QPlogS": "-4.804", "CIQPlogS": "-5.565", "QPlogHERG": "-6.467", "QPPCaco": "315.179", "QPlogBB": "-1.312", "QPPMDCK": "208.714", "QPlogKp": "-2.708", "IP_eV": "8.832", "EA_eV": "1.42", "metab": "4", "QPlogKhsa": "-0.087", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "86.706", "SAfluorine": "30.238", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "22", "noncon": "0", "Jm": "0.01310296" }, { "gkdb_id": "GKA11-25h", "pdb_name": "GKA11-25h", "ec50_2.5": "6.1", "ec50_5": "", "ec50_10": "0.95", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Iino, T. et al. Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": " doi:10.1016\/j.bmcl.2009.08.064", "indexval": "278", "pubchem_id": "23160285", "chembl_id": "CHEMBL578022", "zinc_id": "ZINC000045300150", "bindingdb id": "BDBM50300609", "iupac name": "N-(5-chloropyrazin-2-yl)-6-(2-fluoro-6-methylsulfonylphenoxy)quinazolin-4-amine", "smiles": "Clc1ncc(nc1)Nc1ncnc2c1cc(cc2)Oc1c(F)cccc1S(=O)(=O)C", "inchi": "InChI=1S\/C19H13ClFN5O3S\/c1-30(27,28)15-4-2-3-13(21)18(15)29-11-5-6-14-12(7-11)19(25-10-24-14)26-17-9-22-16(20)8-23-17\/h2-10H,1H3,(H,23,24,25,26)", "inchi-key": "IFNNKNURSXXLRT-UHFFFAOYSA-N", "molecularformula": "C19H13ClFN5O3S", "molecularweight": "445.85", "heavyatoms": "30", "aromaticheavyatoms": "22", "stereocentres": "0", "fractioncsp3": "0.05", "rotatablebonds": "5", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "109.25", "tpsa": "115.3", "ilogp": "2.3", "xlogp3": "3.44", "wlogp": "5.65", "mlogp": "1.83", "silicos-it_logp": "2.97", "consensus_logp": "3.24", "esol_logs": "-4.98", "esol_solubility_mg": "0.00462", "esol_solubility_mol": "0.0000104", "esol_class": "Moderately soluble", "ali_logs": "-5.54", "ali_solubility_mg": "0.00128", "ali_solubility_mol": "0.00000286", "ali_class": "Moderately soluble", "silicos-it_logsw": "-8.5", "silicos-it_solubility_mg": "0.00000142", "silicos-it_solubility_mol": "3.18E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.58", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.29", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "Yes", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "Yes", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.185", "SASA": "681.919", "FOSA": "78.659", "FISA": "146.62", "PISA": "355.31", "WPSA": "101.31", "volume": "1201.22", "donorHB": "1", "accptHB": "9", "dip_2_V": "0.070233", "ACxDN_5_SA": "0.013198", "glob": "0.801397", "QPpolrz": "42.102", "QPlogPC16": "13.514", "QPlogPoct": "21.85", "QPlogPw": "14.036", "QPlogPo_w": "2.822", "QPlogS": "-4.972", "CIQPlogS": "-5.975", "QPlogHERG": "-6.44", "QPPCaco": "403.146", "QPlogBB": "-1.011", "QPPMDCK": "665.162", "QPlogKp": "-2.49", "IP_eV": "8.717", "EA_eV": "1.277", "metab": "3", "QPlogKhsa": "-0.127", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "90.103", "SAfluorine": "26.926", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "22", "noncon": "0", "Jm": "0.01536871" }, { "gkdb_id": "GKA1-13", "pdb_name": "GKA1-13", "ec50_2.5": "", "ec50_5": "No activity (@30\u03bcM GKA)", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "No activation @ 30 \u03bcM of GKA", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2005", "companyinstitution": "OSI Pharmaceuticals (USA); Prosidion Limited (UK)", "primaryreference": "Castelhano, A. L. et al. Glucokinase-activating ureas. Bioorganic Med. Chem. Lett. (2005) ", "doi": "doi:10.1016\/j.bmcl.2004.12.083", "indexval": "26", "pubchem_id": "44389936", "chembl_id": "CHEMBL178420", "zinc_id": "ZINC000028130009", "bindingdb id": "", "iupac name": "1-(cyclopentylmethyl)-1-(6-methoxypyridin-3-yl)-3-(1,3,4-thiadiazol-2-yl)urea", "smiles": "COc1ccc(cn1)N(C(=O)Nc1nncs1)CC1CCCC1", "inchi": "InChI=1S\/C15H19N5O2S\/c1-22-13-7-6-12(8-16-13)20(9-11-4-2-3-5-11)15(21)18-14-19-17-10-23-14\/h6-8,10-11H,2-5,9H2,1H3,(H,18,19,21)", "inchi-key": "IFVPXYLPDJHLAP-UHFFFAOYSA-N", "molecularformula": "C15H19N5O2S", "molecularweight": "333.41", "heavyatoms": "23", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.47", "rotatablebonds": "7", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "89.74", "tpsa": "108.4", "ilogp": "2.4", "xlogp3": "2.51", "wlogp": "2.98", "mlogp": "1.71", "silicos-it_logp": "2.08", "consensus_logp": "2.34", "esol_logs": "-3.38", "esol_solubility_mg": "0.139", "esol_solubility_mol": "0.000417", "esol_class": "Soluble", "ali_logs": "-4.43", "ali_solubility_mg": "0.0123", "ali_solubility_mol": "0.0000368", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.07", "silicos-it_solubility_mg": "0.0287", "silicos-it_solubility_mol": "0.0000861", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.55", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "3.16", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "0", "dipole": "7.711", "SASA": "593.499", "FOSA": "294.78", "FISA": "89.65", "PISA": "158.70", "WPSA": "50.369", "volume": "1050.02", "donorHB": "1", "accptHB": "5", "dip_2_V": "0.056620", "ACxDN_5_SA": "0.0084246", "glob": "0.841804", "QPpolrz": "34.173", "QPlogPC16": "10.296", "QPlogPoct": "15.986", "QPlogPw": "9.566", "QPlogPo_w": "2.916", "QPlogS": "-4.055", "CIQPlogS": "-3.99", "QPlogHERG": "-3.474", "QPPCaco": "982.718", "QPlogBB": "-0.458", "QPPMDCK": "1342.17", "QPlogKp": "-2.133", "IP_eV": "9.572", "EA_eV": "1.065", "metab": "3", "QPlogKhsa": "-0.025", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "19.262", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "5", "Jm": "0.21665274" }, { "gkdb_id": "GKA11-4", "pdb_name": "GKA11-4", "ec50_2.5": "2.1", "ec50_5": "", "ec50_10": "0.21", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Iino, T. et al. Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": " doi:10.1016\/j.bmcl.2009.08.064", "indexval": "250", "pubchem_id": "11501028", "chembl_id": "CHEMBL575705", "zinc_id": "ZINC000045299273", "bindingdb id": "BDBM50300610", "iupac name": "N-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinazolin-4-yl]-1,3-thiazol-2-amine", "smiles": "Cn1cnnc1Sc1ccc2c(c1)c(ncn2)Nc1nccs1", "inchi": "InChI=1S\/C14H11N7S2\/c1-21-8-18-20-14(21)23-9-2-3-11-10(6-9)12(17-7-16-11)19-13-15-4-5-22-13\/h2-8H,1H3,(H,15,16,17,19)", "inchi-key": "NSAWKSYKZABCHW-UHFFFAOYSA-N", "molecularformula": "C14H11N7S2", "molecularweight": "341.41", "heavyatoms": "23", "aromaticheavyatoms": "20", "stereocentres": "0", "fractioncsp3": "0.07", "rotatablebonds": "4", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "90.16", "tpsa": "134.9", "ilogp": "1.94", "xlogp3": "2.69", "wlogp": "3.11", "mlogp": "1.55", "silicos-it_logp": "2.26", "consensus_logp": "2.31", "esol_logs": "-4.03", "esol_solubility_mg": "0.0318", "esol_solubility_mol": "0.0000931", "esol_class": "Moderately soluble", "ali_logs": "-5.18", "ali_solubility_mg": "0.00227", "ali_solubility_mol": "0.00000666", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.42", "silicos-it_solubility_mg": "0.00131", "silicos-it_solubility_mol": "0.00000385", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.47", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "2.9", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "Yes", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "6.896", "SASA": "579.799", "FOSA": "68.459", "FISA": "134.47", "PISA": "298.36", "WPSA": "78.502", "volume": "998.607", "donorHB": "1", "accptHB": "6", "dip_2_V": "0.047622", "ACxDN_5_SA": "0.0103484", "glob": "0.833330", "QPpolrz": "34.091", "QPlogPC16": "11.277", "QPlogPoct": "16.953", "QPlogPw": "10.578", "QPlogPo_w": "2.765", "QPlogS": "-4.343", "CIQPlogS": "-4.964", "QPlogHERG": "-5.652", "QPPCaco": "525.663", "QPlogBB": "-0.776", "QPPMDCK": "664.51", "QPlogKp": "-2.563", "IP_eV": "9.012", "EA_eV": "1.685", "metab": "2", "QPlogKhsa": "0.006", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "91.833", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "20", "noncon": "0", "Jm": "0.03836638" }, { "gkdb_id": "GKA1-14", "pdb_name": "GKA1-14", "ec50_2.5": "", "ec50_5": "29.1", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Maximal activation of GK @ 5nM of Glc= 3.1", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2005", "companyinstitution": "OSI Pharmaceuticals (USA); Prosidion Limited (UK)", "primaryreference": "Castelhano, A. L. et al. Glucokinase-activating ureas. Bioorganic Med. Chem. Lett. (2005) ", "doi": "doi:10.1016\/j.bmcl.2004.12.083", "indexval": "27", "pubchem_id": "136132253", "chembl_id": "", "zinc_id": "ZINC000028330934", "bindingdb id": "", "iupac name": "(3E)-1-(cyclopentylmethyl)-1-(6-methoxypyridin-3-yl)-3-(4-oxo-1,3-thiazolidin-2-ylidene)urea", "smiles": "COc1ccc(cn1)N(C(=O)NC1=NC(=O)CS1)CC1CCCC1", "inchi": "InChI=1S\/C16H20N4O3S\/c1-23-14-7-6-12(8-17-14)20(9-11-4-2-3-5-11)16(22)19-15-18-13(21)10-24-15\/h6-8,11H,2-5,9-10H2,1H3,(H,18,19,21,22)", "inchi-key": "IUDYMNSBBGHWPR-UHFFFAOYSA-N", "molecularformula": "C16H20N4O3S", "molecularweight": "348.42", "heavyatoms": "24", "aromaticheavyatoms": "6", "stereocentres": "0", "fractioncsp3": "0.5", "rotatablebonds": "7", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "97.36", "tpsa": "109.1", "ilogp": "2.62", "xlogp3": "2.56", "wlogp": "2.04", "mlogp": "1.73", "silicos-it_logp": "2.16", "consensus_logp": "2.22", "esol_logs": "-3.34", "esol_solubility_mg": "0.161", "esol_solubility_mol": "0.000461", "esol_class": "Soluble", "ali_logs": "-4.5", "ali_solubility_mg": "0.011", "ali_solubility_mol": "0.0000316", "ali_class": "Moderately soluble", "silicos-it_logsw": "-3.88", "silicos-it_solubility_mg": "0.0464", "silicos-it_solubility_mol": "0.000133", "silicos-it_class": "Soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.61", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "3.56", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-1", "dipole": "8.552", "SASA": "623.581", "FOSA": "358.65", "FISA": "115.61", "PISA": "101.23", "WPSA": "48.073", "volume": "1090.25", "donorHB": "1", "accptHB": "6.5", "dip_2_V": "0.067076", "ACxDN_5_SA": "0.0104237", "glob": "0.821532", "QPpolrz": "35.234", "QPlogPC16": "10.415", "QPlogPoct": "17.273", "QPlogPw": "10.956", "QPlogPo_w": "2.281", "QPlogS": "-4.005", "CIQPlogS": "-3.638", "QPlogHERG": "-3.528", "QPPCaco": "550.006", "QPlogBB": "-0.762", "QPPMDCK": "706.491", "QPlogKp": "-2.814", "IP_eV": "9.614", "EA_eV": "1.035", "metab": "3", "QPlogKhsa": "-0.222", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "89.349", "SAfluorine": "0", "SAamideO": "19.996", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "6", "Jm": "0.05294289" }, { "gkdb_id": "GKA11-5", "pdb_name": "GKA11-5", "ec50_2.5": "2.1", "ec50_5": "", "ec50_10": "0.92", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Iino, T. et al. Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": " doi:10.1016\/j.bmcl.2009.08.064", "indexval": "251", "pubchem_id": "11660390", "chembl_id": "CHEMBL575903", "zinc_id": "ZINC000038208654", "bindingdb id": "BDBM50300611", "iupac name": "4-methyl-N-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinazolin-4-yl]-1,3-thiazol-2-amine", "smiles": "Cc1csc(n1)Nc1ncnc2c1cc(cc2)Sc1nncn1C", "inchi": "InChI=1S\/C15H13N7S2\/c1-9-6-23-14(19-9)20-13-11-5-10(3-4-12(11)16-7-17-13)24-15-21-18-8-22(15)2\/h3-8H,1-2H3,(H,16,17,19,20)", "inchi-key": "DPRXXHHICPMXGX-UHFFFAOYSA-N", "molecularformula": "C15H13N7S2", "molecularweight": "355.44", "heavyatoms": "24", "aromaticheavyatoms": "20", "stereocentres": "0", "fractioncsp3": "0.13", "rotatablebonds": "4", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "95.13", "tpsa": "134.9", "ilogp": "2.43", "xlogp3": "3.09", "wlogp": "3.42", "mlogp": "1.8", "silicos-it_logp": "2.75", "consensus_logp": "2.7", "esol_logs": "-4.34", "esol_solubility_mg": "0.0161", "esol_solubility_mol": "0.0000454", "esol_class": "Moderately soluble", "ali_logs": "-5.59", "ali_solubility_mg": "0.00091", "ali_solubility_mol": "0.00000256", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.79", "silicos-it_solubility_mg": "0.000572", "silicos-it_solubility_mol": "0.00000161", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.27", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.02", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "Yes", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "7.475", "SASA": "614.693", "FOSA": "161.43", "FISA": "127.83", "PISA": "246.91", "WPSA": "78.502", "volume": "1060.98", "donorHB": "1", "accptHB": "6", "dip_2_V": "0.052664", "ACxDN_5_SA": "0.009761", "glob": "0.818423", "QPpolrz": "36.096", "QPlogPC16": "11.455", "QPlogPoct": "17.569", "QPlogPw": "10.267", "QPlogPo_w": "3.132", "QPlogS": "-4.989", "CIQPlogS": "-5.245", "QPlogHERG": "-5.648", "QPPCaco": "607.613", "QPlogBB": "-0.757", "QPPMDCK": "777.161", "QPlogKp": "-2.622", "IP_eV": "8.967", "EA_eV": "1.666", "metab": "3", "QPlogKhsa": "0.162", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "95.105", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "20", "noncon": "0", "Jm": "0.00870890" }, { "gkdb_id": "GKA1-15", "pdb_name": "GKA1-15", "ec50_2.5": "", "ec50_5": "1.8", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Maximal activation of GK @ 5nM of Glc= 5.6", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2005", "companyinstitution": "OSI Pharmaceuticals (USA); Prosidion Limited (UK)", "primaryreference": "Castelhano, A. L. et al. Glucokinase-activating ureas. Bioorganic Med. Chem. Lett. (2005) ", "doi": "doi:10.1016\/j.bmcl.2004.12.083", "indexval": "28", "pubchem_id": "44389908", "chembl_id": "CHEMBL360155", "zinc_id": "ZINC000028125274", "bindingdb id": "BDBM50161677", "iupac name": "3-(5-chloro-1,3-thiazol-2-yl)-1-(cyclopentylmethyl)-1-(4-sulfamoylphenyl)urea", "smiles": "O=C(N(c1ccc(cc1)S(=O)(=O)N)CC1CCCC1)Nc1ncc(s1)Cl", "inchi": "InChI=1S\/C16H19ClN4O3S2\/c17-14-9-19-15(25-14)20-16(22)21(10-11-3-1-2-4-11)12-5-7-13(8-6-12)26(18,23)24\/h5-9,11H,1-4,10H2,(H2,18,23,24)(H,19,20,22)", "inchi-key": "OIFFNJPKYAIXGC-UHFFFAOYSA-N", "molecularformula": "C16H19ClN4O3S2", "molecularweight": "414.93", "heavyatoms": "26", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.38", "rotatablebonds": "7", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "103.66", "tpsa": "142.0", "ilogp": "2.59", "xlogp3": "3.39", "wlogp": "4.56", "mlogp": "1.91", "silicos-it_logp": "1.91", "consensus_logp": "2.87", "esol_logs": "-4.4", "esol_solubility_mg": "0.0165", "esol_solubility_mol": "0.0000399", "esol_class": "Moderately soluble", "ali_logs": "-6.05", "ali_solubility_mg": "0.000369", "ali_solubility_mol": "0.000000889", "ali_class": "Poorly soluble", "silicos-it_logsw": "-4.8", "silicos-it_solubility_mg": "0.00655", "silicos-it_solubility_mol": "0.0000158", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.42", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.21", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "4.071", "SASA": "669.344", "FOSA": "200.75", "FISA": "182.32", "PISA": "163.61", "WPSA": "122.66", "volume": "1183.37", "donorHB": "3", "accptHB": "8", "dip_2_V": "0.014004", "ACxDN_5_SA": "0.0207015", "glob": "0.808346", "QPpolrz": "38.915", "QPlogPC16": "13.204", "QPlogPoct": "22.294", "QPlogPw": "16.1", "QPlogPo_w": "1.91", "QPlogS": "-4.498", "CIQPlogS": "-4.369", "QPlogHERG": "-4.039", "QPPCaco": "129.956", "QPlogBB": "-1.357", "QPPMDCK": "374.928", "QPlogKp": "-3.727", "IP_eV": "9.199", "EA_eV": "1.179", "metab": "1", "QPlogKhsa": "-0.32", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "75.963", "SAfluorine": "0", "SAamideO": "19.24", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "5", "Jm": "0.00246952" }, { "gkdb_id": "GKA11-6", "pdb_name": "GKA11-6", "ec50_2.5": "0.23", "ec50_5": "", "ec50_10": "0.08", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Iino, T. et al. Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": " doi:10.1016\/j.bmcl.2009.08.064", "indexval": "252", "pubchem_id": "45483613", "chembl_id": "CHEMBL573749", "zinc_id": "ZINC000045285569", "bindingdb id": "BDBM50300583", "iupac name": "4-methyl-N-[6-(2-methylsulfonylphenoxy)quinazolin-4-yl]-1,3-thiazol-2-amine", "smiles": "Cc1csc(n1)Nc1ncnc2c1cc(cc2)Oc1ccccc1S(=O)(=O)C", "inchi": "InChI=1S\/C19H16N4O3S2\/c1-12-10-27-19(22-12)23-18-14-9-13(7-8-15(14)20-11-21-18)26-16-5-3-4-6-17(16)28(2,24)25\/h3-11H,1-2H3,(H,20,21,22,23)", "inchi-key": "NTFJFTGZRKWDEO-UHFFFAOYSA-N", "molecularformula": "C19H16N4O3S2", "molecularweight": "412.49", "heavyatoms": "28", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.11", "rotatablebonds": "5", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "109.33", "tpsa": "130.6", "ilogp": "2.61", "xlogp3": "3.95", "wlogp": "5.41", "mlogp": "2.05", "silicos-it_logp": "3.62", "consensus_logp": "3.53", "esol_logs": "-5.11", "esol_solubility_mg": "0.0032", "esol_solubility_mol": "0.00000775", "esol_class": "Moderately soluble", "ali_logs": "-6.39", "ali_solubility_mg": "0.000166", "ali_solubility_mol": "0.000000403", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.66", "silicos-it_solubility_mg": "0.00000898", "silicos-it_solubility_mol": "2.18E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.01", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.26", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "Yes", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "3.887", "SASA": "691", "FOSA": "163.81", "FISA": "133.88", "PISA": "340.64", "WPSA": "52.657", "volume": "1206.08", "donorHB": "1", "accptHB": "8.5", "dip_2_V": "0.012524", "ACxDN_5_SA": "0.012301", "glob": "0.792998", "QPpolrz": "42.156", "QPlogPC16": "13.404", "QPlogPoct": "20.445", "QPlogPw": "13.362", "QPlogPo_w": "2.943", "QPlogS": "-5.105", "CIQPlogS": "-5.448", "QPlogHERG": "-6.506", "QPPCaco": "532.42", "QPlogBB": "-1.028", "QPPMDCK": "486.316", "QPlogKp": "-2.307", "IP_eV": "8.839", "EA_eV": "1.449", "metab": "3", "QPlogKhsa": "-0.018", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "92.972", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.01598852" }, { "gkdb_id": "GKA1-16", "pdb_name": "GKA1-16", "ec50_2.5": "", "ec50_5": "1.3", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Maximal activation of GK @ 5nM of Glc= 4.9", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2005", "companyinstitution": "OSI Pharmaceuticals (USA); Prosidion Limited (UK)", "primaryreference": "Castelhano, A. L. et al. Glucokinase-activating ureas. Bioorganic Med. Chem. Lett. (2005) ", "doi": "doi:10.1016\/j.bmcl.2004.12.083", "indexval": "29", "pubchem_id": "44389913", "chembl_id": "CHEMBL179038", "zinc_id": "ZINC000028120692", "bindingdb id": "BDBM50161686", "iupac name": "3-(5-chloro-1,3-thiazol-2-yl)-1-(cyclopentylmethyl)-1-[4-(trifluoromethyl)phenyl]urea", "smiles": "O=C(N(c1ccc(cc1)C(F)(F)F)CC1CCCC1)Nc1ncc(s1)Cl", "inchi": "InChI=1S\/C17H17ClF3N3OS\/c18-14-9-22-15(26-14)23-16(25)24(10-11-3-1-2-4-11)13-7-5-12(6-8-13)17(19,20)21\/h5-9,11H,1-4,10H2,(H,22,23,25)", "inchi-key": "YBEPAAUPLPQBNL-UHFFFAOYSA-N", "molecularformula": "C17H17ClF3N3OS", "molecularweight": "403.85", "heavyatoms": "26", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.41", "rotatablebonds": "7", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "97.67", "tpsa": "73.47", "ilogp": "3.43", "xlogp3": "5.71", "wlogp": "7.01", "mlogp": "4.28", "silicos-it_logp": "4.84", "consensus_logp": "5.05", "esol_logs": "-5.79", "esol_solubility_mg": "0.000652", "esol_solubility_mol": "0.00000161", "esol_class": "Moderately soluble", "ali_logs": "-7.02", "ali_solubility_mg": "0.0000386", "ali_solubility_mol": "9.56E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.13", "silicos-it_solubility_mg": "0.000299", "silicos-it_solubility_mol": "0.00000074", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-4.71", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.06", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "1", "dipole": "3.067", "SASA": "638.261", "FOSA": "195.78", "FISA": "50.931", "PISA": "164.4", "WPSA": "227.14", "volume": "1119.11", "donorHB": "1", "accptHB": "3.5", "dip_2_V": "0.008404", "ACxDN_5_SA": "0.0054836", "glob": "0.816738", "QPpolrz": "37.635", "QPlogPC16": "10.364", "QPlogPoct": "16.382", "QPlogPw": "8.064", "QPlogPo_w": "4.916", "QPlogS": "-6.413", "CIQPlogS": "-6.027", "QPlogHERG": "-3.907", "QPPCaco": "2399.65", "QPlogBB": "0.371", "QPPMDCK": "10000", "QPlogKp": "-1.495", "IP_eV": "9.144", "EA_eV": "1.007", "metab": "1", "QPlogKhsa": "0.492", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "116.699", "SAamideO": "16.68", "NandO": "4", "RuleOfThree": "1", "in34": "0", "in56": "16", "noncon": "5", "Jm": "0.00499098" }, { "gkdb_id": "GKA11-7", "pdb_name": "GKA11-7", "ec50_2.5": "0.15", "ec50_5": "", "ec50_10": "0.05", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Iino, T. et al. Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. 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L. et al. Glucokinase-activating ureas. Bioorganic Med. Chem. Lett. (2005) ", "doi": "doi:10.1016\/j.bmcl.2004.12.083", "indexval": "30", "pubchem_id": "44389942", "chembl_id": "CHEMBL361324", "zinc_id": "ZINC000002384643", "bindingdb id": "BDBM50161679", "iupac name": "3-(5-chloro-1,3-thiazol-2-yl)-1-(4-cyanophenyl)-1-(cyclopentylmethyl)urea", "smiles": "N#Cc1ccc(cc1)N(C(=O)Nc1ncc(s1)Cl)CC1CCCC1", "inchi": "InChI=1S\/C17H17ClN4OS\/c18-15-10-20-16(24-15)21-17(23)22(11-13-3-1-2-4-13)14-7-5-12(9-19)6-8-14\/h5-8,10,13H,1-4,11H2,(H,20,21,23)", "inchi-key": "YCKRUIZFQIMGFM-UHFFFAOYSA-N", "molecularformula": "C17H17ClN4OS", "molecularweight": "360.86", "heavyatoms": "24", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.35", "rotatablebonds": "6", "h-bondacceptors": "3", "h-bonddonors": "1", "molarrefractivity": "97.38", "tpsa": "97.26", "ilogp": "2.99", "xlogp3": "4.54", "wlogp": "4.71", "mlogp": "2.76", "silicos-it_logp": "3.8", "consensus_logp": "3.76", "esol_logs": "-4.88", "esol_solubility_mg": "0.00475", "esol_solubility_mol": "0.0000132", "esol_class": "Moderately soluble", "ali_logs": "-6.3", "ali_solubility_mg": "0.000179", "ali_solubility_mol": "0.000000496", "ali_class": "Poorly soluble", "silicos-it_logsw": "-5.37", "silicos-it_solubility_mg": "0.00156", "silicos-it_solubility_mol": "0.00000432", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.28", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.04", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "0", "dipole": "2.004", "SASA": "626.667", "FOSA": "194.81", "FISA": "123.05", "PISA": "198.36", "WPSA": "110.44", "volume": "1090.21", "donorHB": "1", "accptHB": "5", "dip_2_V": "0.003685", "ACxDN_5_SA": "0.0079787", "glob": "0.817467", "QPpolrz": "36.16", "QPlogPC16": "11.589", "QPlogPoct": "16.407", "QPlogPw": "9.973", "QPlogPo_w": "3.203", "QPlogS": "-5.986", "CIQPlogS": "-5.545", "QPlogHERG": "-4.057", "QPPCaco": "496.852", "QPlogBB": "-0.694", "QPPMDCK": "1301.72", "QPlogKp": "-2.609", "IP_eV": "9.171", "EA_eV": "1.039", "metab": "1", "QPlogKhsa": "0.073", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "93.958", "SAfluorine": "0", "SAamideO": "16.68", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "16", "noncon": "5", "Jm": "0.00091826" }, { "gkdb_id": "GKA11-8", "pdb_name": "GKA11-8", "ec50_2.5": "1.03", "ec50_5": "", "ec50_10": "0.1", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Iino, T. et al. Discovery and structure-activity relationships of a novel class of quinazoline glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": " doi:10.1016\/j.bmcl.2009.08.064", "indexval": "254", "pubchem_id": "45483615", "chembl_id": "CHEMBL573751", "zinc_id": "ZINC000045285573", "bindingdb id": "BDBM50300585", "iupac name": "N-[6-(4-fluorophenoxy)quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine", "smiles": "Fc1ccc(cc1)Oc1ccc2c(c1)c(ncn2)Nc1scc(n1)C", "inchi": "InChI=1S\/C18H13FN4OS\/c1-11-9-25-18(22-11)23-17-15-8-14(6-7-16(15)20-10-21-17)24-13-4-2-12(19)3-5-13\/h2-10H,1H3,(H,20,21,22,23)", "inchi-key": "GXRVZYKFJKLQIF-UHFFFAOYSA-N", "molecularformula": "C18H13FN4OS", "molecularweight": "352.39", "heavyatoms": "25", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.06", "rotatablebonds": "4", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "96.19", "tpsa": "88.17", "ilogp": "3.17", "xlogp3": "4.81", "wlogp": "5.49", "mlogp": "2.87", "silicos-it_logp": "4.7", "consensus_logp": "4.21", "esol_logs": "-5.41", "esol_solubility_mg": "0.00136", "esol_solubility_mol": "0.00000387", "esol_class": "Moderately soluble", "ali_logs": "-6.39", "ali_solubility_mg": "0.000142", "ali_solubility_mol": "0.000000404", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.68", "silicos-it_solubility_mg": "0.00000741", "silicos-it_solubility_mol": "0.000000021", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.03", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "2.87", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "Yes", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "1", "dipole": "2.238", "SASA": "605.253", "FOSA": "92.93", "FISA": "57.45", "PISA": "355.70", "WPSA": "99.167", "volume": "1054.55", "donorHB": "1", "accptHB": "4.5", "dip_2_V": "0.004749", "ACxDN_5_SA": "0.0074349", "glob": "0.827831", "QPpolrz": "36.878", "QPlogPC16": "11.187", "QPlogPoct": "16.339", "QPlogPw": "9.035", "QPlogPo_w": "4.411", "QPlogS": "-5.453", "CIQPlogS": "-5.835", "QPlogHERG": "-6.014", "QPPCaco": "2825.55", "QPlogBB": "0.007", "QPPMDCK": "5310.98", "QPlogKp": "-0.941", "IP_eV": "8.853", "EA_eV": "1.409", "metab": "3", "QPlogKhsa": "0.443", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "46.795", "SAamideO": "0", "NandO": "5", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.14210292" }, { "gkdb_id": "GKA1-18", "pdb_name": "GKA1-18", "ec50_2.5": "", "ec50_5": "No activity (@30\u03bcM GKA)", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "No activation @ 30 \u03bcM of GKA", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2005", "companyinstitution": "OSI Pharmaceuticals (USA); Prosidion Limited (UK)", "primaryreference": "Castelhano, A. L. et al. Glucokinase-activating ureas. Bioorganic Med. Chem. Lett. (2005) ", "doi": "doi:10.1016\/j.bmcl.2004.12.083", "indexval": "31", "pubchem_id": "44389947", "chembl_id": "CHEMBL427504", "zinc_id": "ZINC000028134106", "bindingdb id": "", "iupac name": "3-(5-chloro-1,3-thiazol-2-yl)-1-(cyclopentylmethyl)-1-(4-morpholin-4-ylphenyl)urea", "smiles": "O=C(N(c1ccc(cc1)N1CCOCC1)CC1CCCC1)Nc1ncc(s1)Cl", "inchi": "InChI=1S\/C20H25ClN4O2S\/c21-18-13-22-19(28-18)23-20(26)25(14-15-3-1-2-4-15)17-7-5-16(6-8-17)24-9-11-27-12-10-24\/h5-8,13,15H,1-4,9-12,14H2,(H,22,23,26)", "inchi-key": "DFZMWONSRZUPSB-UHFFFAOYSA-N", "molecularformula": "C20H25ClN4O2S", "molecularweight": "420.96", "heavyatoms": "28", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.5", "rotatablebonds": "7", "h-bondacceptors": "3", "h-bonddonors": "1", "molarrefractivity": "118.39", "tpsa": "85.94", "ilogp": "3.65", "xlogp3": "4.57", "wlogp": "4.29", "mlogp": "2.97", "silicos-it_logp": "3.69", "consensus_logp": "3.84", "esol_logs": "-5.16", "esol_solubility_mg": "0.00293", "esol_solubility_mol": "0.00000695", "esol_class": "Moderately soluble", "ali_logs": "-6.1", "ali_solubility_mg": "0.000336", "ali_solubility_mol": "0.000000798", "ali_class": "Poorly soluble", "silicos-it_logsw": "-5.42", "silicos-it_solubility_mg": "0.00162", "silicos-it_solubility_mol": "0.00000385", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.62", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.46", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "1", "dipole": "5.352", "SASA": "712.121", "FOSA": "392.26", "FISA": "39.971", "PISA": "160.57", "WPSA": "119.31", "volume": "1282.01", "donorHB": "1", "accptHB": "6.2", "dip_2_V": "0.022345", "ACxDN_5_SA": "0.0087064", "glob": "0.801442", "QPpolrz": "44.117", "QPlogPC16": "12.649", "QPlogPoct": "19.689", "QPlogPw": "10.574", "QPlogPo_w": "4.467", "QPlogS": "-6.335", "CIQPlogS": "-5.387", "QPlogHERG": "-4.136", "QPPCaco": "3194.03", "QPlogBB": "0.2", "QPPMDCK": "10000", "QPlogKp": "-1.306", "IP_eV": "9.078", "EA_eV": "1.028", "metab": "2", "QPlogKhsa": "0.383", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "14.135", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "22", "noncon": "9", "Jm": "0.00960415" }, { "gkdb_id": "GKA1-19", "pdb_name": "GKA1-19", "ec50_2.5": "", "ec50_5": "No activity (@30\u03bcM GKA)", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "No activation @ 30 \u03bcM of GKA", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2005", "companyinstitution": "OSI Pharmaceuticals (USA); Prosidion Limited (UK)", "primaryreference": "Castelhano, A. L. et al. Glucokinase-activating ureas. Bioorganic Med. Chem. Lett. (2005) ", "doi": "doi:10.1016\/j.bmcl.2004.12.083", "indexval": "32", "pubchem_id": "44389877", "chembl_id": "CHEMBL359511", "zinc_id": "ZINC000028135862", "bindingdb id": "", "iupac name": "3-(5-chloro-1,3-thiazol-2-yl)-1-(cyclopentylmethyl)-1-(4-phenoxyphenyl)urea", "smiles": "O=C(N(c1ccc(cc1)Oc1ccccc1)CC1CCCC1)Nc1ncc(s1)Cl", "inchi": "InChI=1S\/C22H22ClN3O2S\/c23-20-14-24-21(29-20)25-22(27)26(15-16-6-4-5-7-16)17-10-12-19(13-11-17)28-18-8-2-1-3-9-18\/h1-3,8-14,16H,4-7,15H2,(H,24,25,27)", "inchi-key": "CDDQLKTZRYNTIM-UHFFFAOYSA-N", "molecularformula": "C22H22ClN3O2S", "molecularweight": "427.95", "heavyatoms": "29", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.27", "rotatablebonds": "8", "h-bondacceptors": "3", "h-bonddonors": "1", "molarrefractivity": "119.18", "tpsa": "82.7", "ilogp": "4.03", "xlogp3": "6.35", "wlogp": "6.63", "mlogp": "4.26", "silicos-it_logp": "4.88", "consensus_logp": "5.23", "esol_logs": "-6.4", "esol_solubility_mg": "0.000171", "esol_solubility_mol": "0.000000399", "esol_class": "Poorly soluble", "ali_logs": "-7.88", "ali_solubility_mg": "0.00000568", "ali_solubility_mol": "1.33E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.48", "silicos-it_solubility_mg": "0.0000142", "silicos-it_solubility_mol": "3.31E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-4.4", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.38", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "0", "dipole": "4.647", "SASA": "709.637", "FOSA": "200.75", "FISA": "47.162", "PISA": "351.28", "WPSA": "110.44", "volume": "1289.93", "donorHB": "1", "accptHB": "4", "dip_2_V": "0.016738", "ACxDN_5_SA": "0.0056367", "glob": "0.807559", "QPpolrz": "44.971", "QPlogPC16": "14.041", "QPlogPoct": "18.987", "QPlogPw": "9.43", "QPlogPo_w": "5.593", "QPlogS": "-6.712", "CIQPlogS": "-6.683", "QPlogHERG": "-4.947", "QPPCaco": "2645.18", "QPlogBB": "-0.009", "QPPMDCK": "7805.30", "QPlogKp": "-0.575", "IP_eV": "9.051", "EA_eV": "0.928", "metab": "1", "QPlogKhsa": "0.776", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "15.855", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "22", "noncon": "5", "Jm": "0.02208539" }, { "gkdb_id": "GKA1-20", "pdb_name": "GKA1-20", "ec50_2.5": "", "ec50_5": "0.4", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Maximal activation of GK @ 5nM of Glc= 2.2", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2005", "companyinstitution": "OSI Pharmaceuticals (USA); Prosidion Limited (UK)", "primaryreference": "Castelhano, A. L. et al. Glucokinase-activating ureas. Bioorganic Med. Chem. Lett. (2005) ", "doi": "doi:10.1016\/j.bmcl.2004.12.083", "indexval": "33", "pubchem_id": "44389882", "chembl_id": "CHEMBL181943", "zinc_id": "ZINC000028135132", "bindingdb id": "BDBM50161692", "iupac name": "1-(3-chloro-4-methylphenyl)-3-(5-chloro-1,3-thiazol-2-yl)-1-(cyclopentylmethyl)urea", "smiles": "O=C(N(c1ccc(c(c1)Cl)C)CC1CCCC1)Nc1ncc(s1)Cl", "inchi": "InChI=1S\/C17H19Cl2N3OS\/c1-11-6-7-13(8-14(11)18)22(10-12-4-2-3-5-12)17(23)21-16-20-9-15(19)24-16\/h6-9,12H,2-5,10H2,1H3,(H,20,21,23)", "inchi-key": "LFWCLZZNWIRTLS-UHFFFAOYSA-N", "molecularformula": "C17H19Cl2N3OS", "molecularweight": "384.32", "heavyatoms": "24", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.41", "rotatablebonds": "6", "h-bondacceptors": "2", "h-bonddonors": "1", "molarrefractivity": "102.64", "tpsa": "73.47", "ilogp": "3.55", "xlogp3": "5.81", "wlogp": "5.8", "mlogp": "4.16", "silicos-it_logp": "4.92", "consensus_logp": "4.85", "esol_logs": "-5.83", "esol_solubility_mg": "0.000573", "esol_solubility_mol": "0.00000149", "esol_class": "Moderately soluble", "ali_logs": "-7.12", "ali_solubility_mg": "0.0000289", "ali_solubility_mol": "7.53E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.26", "silicos-it_solubility_mg": "0.000209", "silicos-it_solubility_mol": "0.000000543", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-4.52", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.04", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "1", "dipole": "5.848", "SASA": "637.005", "FOSA": "274.04", "FISA": "50.703", "PISA": "141.97", "WPSA": "170.28", "volume": "1120.30", "donorHB": "1", "accptHB": "3.5", "dip_2_V": "0.030523", "ACxDN_5_SA": "0.0054945", "glob": "0.818929", "QPpolrz": "37.468", "QPlogPC16": "11.395", "QPlogPoct": "16.316", "QPlogPw": "7.887", "QPlogPo_w": "4.683", "QPlogS": "-6.142", "CIQPlogS": "-5.623", "QPlogHERG": "-3.765", "QPPCaco": "2411.66", "QPlogBB": "0.236", "QPPMDCK": "10000", "QPlogKp": "-1.57", "IP_eV": "9.033", "EA_eV": "0.911", "metab": "2", "QPlogKhsa": "0.496", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "16.68", "NandO": "4", "RuleOfThree": "1", "in34": "0", "in56": "16", "noncon": "5", "Jm": "0.00745521" }, { "gkdb_id": "GKA1-21", "pdb_name": "GKA1-21", "ec50_2.5": "", "ec50_5": "0.7", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Maximal activation of GK @ 5nM of Glc= 4.5", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2005", "companyinstitution": "OSI Pharmaceuticals (USA); Prosidion Limited (UK)", "primaryreference": "Castelhano, A. L. et al. Glucokinase-activating ureas. Bioorganic Med. Chem. Lett. (2005) ", "doi": "doi:10.1016\/j.bmcl.2004.12.083", "indexval": "34", "pubchem_id": "44389894", "chembl_id": "CHEMBL541979", "zinc_id": "ZINC000028127651", "bindingdb id": "BDBM50161695", "iupac name": "1-(4-bromo-3-fluorophenyl)-3-(5-chloro-1,3-thiazol-2-yl)-1-(cyclopentylmethyl)urea", "smiles": "O=C(N(c1ccc(c(c1)F)Br)CC1CCCC1)Nc1ncc(s1)Cl", "inchi": "InChI=1S\/C16H16BrClFN3OS\/c17-12-6-5-11(7-13(12)19)22(9-10-3-1-2-4-10)16(23)21-15-20-8-14(18)24-15\/h5-8,10H,1-4,9H2,(H,20,21,23)", "inchi-key": "HRGVCRHMRCEHHT-UHFFFAOYSA-N", "molecularformula": "C16H16BrClFN3OS", "molecularweight": "432.74", "heavyatoms": "24", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.38", "rotatablebonds": "6", "h-bondacceptors": "3", "h-bonddonors": "1", "molarrefractivity": "100.33", "tpsa": "73.47", "ilogp": "3.57", "xlogp3": "5.61", "wlogp": "6.16", "mlogp": "4.43", "silicos-it_logp": "4.88", "consensus_logp": "4.93", "esol_logs": "-6", "esol_solubility_mg": "0.000432", "esol_solubility_mol": "0.000000999", "esol_class": "Poorly soluble", "ali_logs": "-6.92", "ali_solubility_mg": "0.0000526", "ali_solubility_mol": "0.000000121", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.35", "silicos-it_solubility_mg": "0.000193", "silicos-it_solubility_mol": "0.000000447", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-4.96", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.11", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "1", "dipole": "4.158", "SASA": "633.199", "FOSA": "204.36", "FISA": "47.478", "PISA": "145.46", "WPSA": "235.88", "volume": "1102.22", "donorHB": "1", "accptHB": "3.5", "dip_2_V": "0.015684", "ACxDN_5_SA": "0.0055275", "glob": "0.814966", "QPpolrz": "36.778", "QPlogPC16": "11.133", "QPlogPoct": "16.167", "QPlogPw": "8.399", "QPlogPo_w": "4.843", "QPlogS": "-6.137", "CIQPlogS": "-6.626", "QPlogHERG": "-3.845", "QPPCaco": "2287.87", "QPlogBB": "0.425", "QPPMDCK": "10000", "QPlogKp": "-1.498", "IP_eV": "9.173", "EA_eV": "1.091", "metab": "1", "QPlogKhsa": "0.445", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "40.667", "SAamideO": "23.396", "NandO": "4", "RuleOfThree": "1", "in34": "0", "in56": "16", "noncon": "5", "Jm": "0.01002028" }, { "gkdb_id": "GKA1-22", "pdb_name": "GKA1-22", "ec50_2.5": "", "ec50_5": "1.4", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Maximal activation of GK @ 5nM of Glc= 3.3", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2005", "companyinstitution": "OSI Pharmaceuticals (USA); Prosidion Limited (UK)", "primaryreference": "Castelhano, A. L. et al. Glucokinase-activating ureas. Bioorganic Med. Chem. Lett. (2005) ", "doi": "doi:10.1016\/j.bmcl.2004.12.083", "indexval": "35", "pubchem_id": "44389900", "chembl_id": "CHEMBL360582", "zinc_id": "ZINC000028122998", "bindingdb id": "BDBM50161682", "iupac name": "3-(5-chloro-1,3-thiazol-2-yl)-1-(cyclopentylmethyl)-1-(3-methoxyphenyl)urea", "smiles": "COc1cccc(c1)N(C(=O)Nc1ncc(s1)Cl)CC1CCCC1", "inchi": "InChI=1S\/C17H20ClN3O2S\/c1-23-14-8-4-7-13(9-14)21(11-12-5-2-3-6-12)17(22)20-16-19-10-15(18)24-16\/h4,7-10,12H,2-3,5-6,11H2,1H3,(H,19,20,22)", "inchi-key": "YTVMPBRHRLFYEL-UHFFFAOYSA-N", "molecularformula": "C17H20ClN3O2S", "molecularweight": "365.88", "heavyatoms": "24", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.41", "rotatablebonds": "7", "h-bondacceptors": "3", "h-bonddonors": "1", "molarrefractivity": "99.16", "tpsa": "82.7", "ilogp": "3.23", "xlogp3": "4.79", "wlogp": "4.84", "mlogp": "3.1", "silicos-it_logp": "3.82", "consensus_logp": "3.96", "esol_logs": "-5", "esol_solubility_mg": "0.00363", "esol_solubility_mol": "0.00000992", "esol_class": "Moderately soluble", "ali_logs": "-6.26", "ali_solubility_mg": "0.000202", "ali_solubility_mol": "0.000000551", "ali_class": "Poorly soluble", "silicos-it_logsw": "-5.4", "silicos-it_solubility_mg": "0.00145", "silicos-it_solubility_mol": "0.00000395", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.13", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.16", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "1", "dipole": "4.863", "SASA": "607.807", "FOSA": "262.21", "FISA": "49.834", "PISA": "185.32", "WPSA": "110.44", "volume": "1086.28", "donorHB": "1", "accptHB": "4.25", "dip_2_V": "0.021772", "ACxDN_5_SA": "0.0069924", "glob": "0.840803", "QPpolrz": "35.878", "QPlogPC16": "10.97", "QPlogPoct": "15.851", "QPlogPw": "8.602", "QPlogPo_w": "3.99", "QPlogS": "-4.923", "CIQPlogS": "-4.945", "QPlogHERG": "-3.617", "QPPCaco": "2457.86", "QPlogBB": "0.063", "QPPMDCK": "7328.36", "QPlogKp": "-1.305", "IP_eV": "9.023", "EA_eV": "0.906", "metab": "3", "QPlogKhsa": "0.219", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "16.68", "NandO": "5", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "5", "Jm": "0.21664206" }, { "gkdb_id": "GKA12-25", "pdb_name": "GKA12-25", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (\u03bcM) @6.5 mM Glucose\n= 0.48", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.04.107", "indexval": "280", "pubchem_id": "54587333", "chembl_id": "CHEMBL1783741", "zinc_id": "ZINC000071296096", "bindingdb id": "BDBM50346013", "iupac name": "(2S)-2-(5-chloro-4-methylsulfonyl-2-oxopyridin-1-yl)-3-cyclopentyl-N-(5-methylpyridin-2-yl)propanamide", "smiles": "O=C([C@@H](n1cc(Cl)c(cc1=O)S(=O)(=O)C)CC1CCCC1)Nc1ccc(cn1)C", "inchi": "InChI=1S\/C20H24ClN3O4S\/c1-13-7-8-18(22-11-13)23-20(26)16(9-14-5-3-4-6-14)24-12-15(21)17(10-19(24)25)29(2,27)28\/h7-8,10-12,14,16H,3-6,9H2,1-2H3,(H,22,23,26)\/t16-\/m0\/s1", "inchi-key": "VTOVFAJFDHFMSW-INIZCTEOSA-N", "molecularformula": "C20H24ClN3O4S", "molecularweight": "437.94", "heavyatoms": "29", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.45", "rotatablebonds": "7", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "113.39", "tpsa": "106.5", "ilogp": "2.85", "xlogp3": "2.81", "wlogp": "4.26", "mlogp": "2.45", "silicos-it_logp": "3.01", "consensus_logp": "3.08", "esol_logs": "-4.17", "esol_solubility_mg": "0.0296", "esol_solubility_mol": "0.0000676", "esol_class": "Moderately soluble", "ali_logs": "-4.7", "ali_solubility_mg": "0.00866", "ali_solubility_mol": "0.0000198", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.07", "silicos-it_solubility_mg": "0.000377", "silicos-it_solubility_mol": "0.000000861", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.98", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.82", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.058", "SASA": "726.084", "FOSA": "364.13", "FISA": "140.97", "PISA": "168.35", "WPSA": "52.622", "volume": "1292.88", "donorHB": "1", "accptHB": "10.5", "dip_2_V": "0.012739", "ACxDN_5_SA": "0.0144611", "glob": "0.790468", "QPpolrz": "43.342", "QPlogPC16": "13.08", "QPlogPoct": "21.678", "QPlogPw": "14.072", "QPlogPo_w": "2.38", "QPlogS": "-4.775", "CIQPlogS": "-4.58", "QPlogHERG": "-5.725", "QPPCaco": "456.061", "QPlogBB": "-1.173", "QPPMDCK": "411.202", "QPlogKp": "-2.949", "IP_eV": "9.29", "EA_eV": "1.256", "metab": "4", "QPlogKhsa": "-0.25", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "88.473", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "5", "Jm": "0.00827261" }, { "gkdb_id": "GKA12-26", "pdb_name": "GKA12-26", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (\u03bcM) @6.5 mM Glucose\n= 0.50", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.04.107", "indexval": "281", "pubchem_id": "54584389", "chembl_id": "CHEMBL1783737", "zinc_id": "ZINC000207161223", "bindingdb id": "BDBM50346012", "iupac name": "(2S)-3-cyclopentyl-2-(4-ethylsulfonyl-2-oxopyridin-1-yl)-N-(5-methylpyridin-2-yl)propanamide", "smiles": "CCS(=O)(=O)c1ccn(c(=O)c1)[C@H](C(=O)Nc1ccc(cn1)C)CC1CCCC1", "inchi": "InChI=1S\/C21H27N3O4S\/c1-3-29(27,28)17-10-11-24(20(25)13-17)18(12-16-6-4-5-7-16)21(26)23-19-9-8-15(2)14-22-19\/h8-11,13-14,16,18H,3-7,12H2,1-2H3,(H,22,23,26)\/t18-\/m0\/s1", "inchi-key": "FUBDZUFNVMAUNX-SFHVURJKSA-N", "molecularformula": "C21H27N3O4S", "molecularweight": "417.52", "heavyatoms": "29", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.48", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "113.19", "tpsa": "106.5", "ilogp": "3.02", "xlogp3": "2.83", "wlogp": "4", "mlogp": "2.18", "silicos-it_logp": "2.75", "consensus_logp": "2.96", "esol_logs": "-3.99", "esol_solubility_mg": "0.0428", "esol_solubility_mol": "0.000102", "esol_class": "Soluble", "ali_logs": "-4.72", "ali_solubility_mg": "0.00787", "ali_solubility_mol": "0.0000189", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.87", "silicos-it_solubility_mg": "0.000559", "silicos-it_solubility_mol": "0.00000134", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.84", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.88", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.404", "SASA": "741.209", "FOSA": "406.18", "FISA": "139.18", "PISA": "195.08", "WPSA": "0.757", "volume": "1319.81", "donorHB": "1", "accptHB": "10.5", "dip_2_V": "0.031076", "ACxDN_5_SA": "0.0141661", "glob": "0.785053", "QPpolrz": "44.033", "QPlogPC16": "13.166", "QPlogPoct": "21.898", "QPlogPw": "14.04", "QPlogPo_w": "2.389", "QPlogS": "-4.643", "CIQPlogS": "-4.176", "QPlogHERG": "-5.94", "QPPCaco": "474.282", "QPlogBB": "-1.362", "QPPMDCK": "223.014", "QPlogKp": "-2.725", "IP_eV": "9.265", "EA_eV": "1.028", "metab": "4", "QPlogKhsa": "-0.227", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "88.827", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "5", "Jm": "0.01786098" }, { "gkdb_id": "GKA12-27", "pdb_name": "GKA12-27", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (\u03bcM) @6.5 mM Glucose\n= 0.23", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.04.107", "indexval": "282", "pubchem_id": "54580432", "chembl_id": "CHEMBL1783738", "zinc_id": "ZINC000071281958", "bindingdb id": "BDBM50346006", "iupac name": "(2S)-3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-(2-oxo-4-propan-2-ylsulfonylpyridin-1-yl)propanamide", "smiles": "O=C([C@@H](n1ccc(cc1=O)S(=O)(=O)C(C)C)CC1CCCC1)Nc1ccc(cn1)C", "inchi": "InChI=1S\/C22H29N3O4S\/c1-15(2)30(28,29)18-10-11-25(21(26)13-18)19(12-17-6-4-5-7-17)22(27)24-20-9-8-16(3)14-23-20\/h8-11,13-15,17,19H,4-7,12H2,1-3H3,(H,23,24,27)\/t19-\/m0\/s1", "inchi-key": "XUWRROPUMUCUIS-IBGZPJMESA-N", "molecularformula": "C22H29N3O4S", "molecularweight": "431.55", "heavyatoms": "30", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.5", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "117.99", "tpsa": "106.5", "ilogp": "3.08", "xlogp3": "3.27", "wlogp": "4.38", "mlogp": "2.4", "silicos-it_logp": "2.98", "consensus_logp": "3.22", "esol_logs": "-4.34", "esol_solubility_mg": "0.0196", "esol_solubility_mol": "0.0000453", "esol_class": "Moderately soluble", "ali_logs": "-5.18", "ali_solubility_mg": "0.00284", "ali_solubility_mol": "0.00000659", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.89", "silicos-it_solubility_mg": "0.000555", "silicos-it_solubility_mol": "0.00000129", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.61", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.49", "SASA": "748.315", "FOSA": "431.26", "FISA": "146.45", "PISA": "169.97", "WPSA": "0.625", "volume": "1356.56", "donorHB": "1", "accptHB": "10.5", "dip_2_V": "0.031053", "ACxDN_5_SA": "0.0140315", "glob": "0.791968", "QPpolrz": "45.264", "QPlogPC16": "13.358", "QPlogPoct": "22.367", "QPlogPw": "13.935", "QPlogPo_w": "2.542", "QPlogS": "-4.764", "CIQPlogS": "-4.453", "QPlogHERG": "-5.709", "QPPCaco": "404.641", "QPlogBB": "-1.414", "QPPMDCK": "187.526", "QPlogKp": "-2.948", "IP_eV": "9.315", "EA_eV": "1.069", "metab": "4", "QPlogKhsa": "-0.126", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "88.492", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "5", "Jm": "0.00837744" }, { "gkdb_id": "GKA12-28", "pdb_name": "GKA12-28", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (\u03bcM) @6.5 mM Glucose\n= 0.11", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.04.107", "indexval": "283", "pubchem_id": "54584390", "chembl_id": "CHEMBL1783739", "zinc_id": "ZINC000071281768", "bindingdb id": "BDBM50346001", "iupac name": "(2S)-3-cyclopentyl-2-(4-cyclopropylsulfonyl-2-oxopyridin-1-yl)-N-(5-methylpyridin-2-yl)propanamide", "smiles": "O=C([C@@H](n1ccc(cc1=O)S(=O)(=O)C1CC1)CC1CCCC1)Nc1ccc(cn1)C", "inchi": "InChI=1S\/C22H27N3O4S\/c1-15-6-9-20(23-14-15)24-22(27)19(12-16-4-2-3-5-16)25-11-10-18(13-21(25)26)30(28,29)17-7-8-17\/h6,9-11,13-14,16-17,19H,2-5,7-8,12H2,1H3,(H,23,24,27)\/t19-\/m0\/s1", "inchi-key": "MVULCJLELFVNQE-IBGZPJMESA-N", "molecularformula": "C22H27N3O4S", "molecularweight": "429.53", "heavyatoms": "30", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.5", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "115.88", "tpsa": "106.5", "ilogp": "2.95", "xlogp3": "3.02", "wlogp": "4.08", "mlogp": "2.4", "silicos-it_logp": "2.81", "consensus_logp": "3.05", "esol_logs": "-4.17", "esol_solubility_mg": "0.0288", "esol_solubility_mol": "0.000067", "esol_class": "Moderately soluble", "ali_logs": "-4.92", "ali_solubility_mg": "0.00514", "ali_solubility_mol": "0.000012", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.67", "silicos-it_solubility_mg": "0.000918", "silicos-it_solubility_mol": "0.00000214", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.78", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.97", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "9.273", "SASA": "757.282", "FOSA": "424.34", "FISA": "141.17", "PISA": "191.62", "WPSA": "0.141", "volume": "1348.58", "donorHB": "1", "accptHB": "10.5", "dip_2_V": "0.063757", "ACxDN_5_SA": "0.0138654", "glob": "0.779519", "QPpolrz": "45.152", "QPlogPC16": "13.448", "QPlogPoct": "22.721", "QPlogPw": "14.068", "QPlogPo_w": "2.543", "QPlogS": "-4.915", "CIQPlogS": "-4.219", "QPlogHERG": "-6.013", "QPPCaco": "454.108", "QPlogBB": "-1.407", "QPPMDCK": "211.131", "QPlogKp": "-2.774", "IP_eV": "9.142", "EA_eV": "0.883", "metab": "4", "QPlogKhsa": "-0.156", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "89.393", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "3", "in56": "17", "noncon": "8", "Jm": "0.00877998" }, { "gkdb_id": "GKA12-29", "pdb_name": "GKA12-29", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (\u03bcM) @6.5 mM Glucose\n= 0.06", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.04.107", "indexval": "284", "pubchem_id": "54580433", "chembl_id": "CHEMBL1783740", "zinc_id": "ZINC000071282242", "bindingdb id": "BDBM50346000", "iupac name": "(2S)-2-(4-cyclobutylsulfonyl-2-oxopyridin-1-yl)-3-cyclopentyl-N-(5-methylpyridin-2-yl)propanamide", "smiles": "O=C([C@@H](n1ccc(cc1=O)S(=O)(=O)C1CCC1)CC1CCCC1)Nc1ccc(cn1)C", "inchi": "InChI=1S\/C23H29N3O4S\/c1-16-9-10-21(24-15-16)25-23(28)20(13-17-5-2-3-6-17)26-12-11-19(14-22(26)27)31(29,30)18-7-4-8-18\/h9-12,14-15,17-18,20H,2-8,13H2,1H3,(H,24,25,28)\/t20-\/m0\/s1", "inchi-key": "VKOUHRQWSXWTAY-FQEVSTJZSA-N", "molecularformula": "C23H29N3O4S", "molecularweight": "443.56", "heavyatoms": "31", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.52", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "120.69", "tpsa": "106.5", "ilogp": "3.39", "xlogp3": "3.38", "wlogp": "4.53", "mlogp": "2.62", "silicos-it_logp": "3.04", "consensus_logp": "3.39", "esol_logs": "-4.48", "esol_solubility_mg": "0.0148", "esol_solubility_mol": "0.0000333", "esol_class": "Moderately soluble", "ali_logs": "-5.3", "ali_solubility_mg": "0.00225", "ali_solubility_mol": "0.00000507", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.93", "silicos-it_solubility_mg": "0.000515", "silicos-it_solubility_mol": "0.00000116", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.61", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.17", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.743", "SASA": "750.447", "FOSA": "430.20", "FISA": "139.13", "PISA": "179.87", "WPSA": "1.235", "volume": "1367.24", "donorHB": "1", "accptHB": "10.5", "dip_2_V": "0.043845", "ACxDN_5_SA": "0.0139917", "glob": "0.793858", "QPpolrz": "45.786", "QPlogPC16": "13.473", "QPlogPoct": "22.72", "QPlogPw": "13.958", "QPlogPo_w": "2.675", "QPlogS": "-4.803", "CIQPlogS": "-4.433", "QPlogHERG": "-5.725", "QPPCaco": "474.761", "QPlogBB": "-1.327", "QPPMDCK": "224.607", "QPlogKp": "-2.778", "IP_eV": "9.384", "EA_eV": "1.156", "metab": "4", "QPlogKhsa": "-0.097", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "90.51", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "4", "in56": "17", "noncon": "9", "Jm": "0.01163417" }, { "gkdb_id": "GKA1-23", "pdb_name": "GKA1-23", "ec50_2.5": "", "ec50_5": "0.3", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Maximal activation of GK @ 5nM of Glc= 5.3", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2005", "companyinstitution": "OSI Pharmaceuticals (USA); Prosidion Limited (UK)", "primaryreference": "Castelhano, A. L. et al. Glucokinase-activating ureas. Bioorganic Med. Chem. Lett. 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A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.04.107", "indexval": "285", "pubchem_id": "54582448", "chembl_id": "CHEMBL1783742", "zinc_id": "ZINC000071294271", "bindingdb id": "BDBM50346011", "iupac name": "(2S)-3-cyclopentyl-2-(5-methyl-4-methylsulfonyl-2-oxopyridin-1-yl)-N-(5-methylpyridin-2-yl)propanamide", "smiles": "O=C([C@@H](n1cc(C)c(cc1=O)S(=O)(=O)C)CC1CCCC1)Nc1ccc(cn1)C", "inchi": "InChI=1S\/C21H27N3O4S\/c1-14-8-9-19(22-12-14)23-21(26)17(10-16-6-4-5-7-16)24-13-15(2)18(11-20(24)25)29(3,27)28\/h8-9,11-13,16-17H,4-7,10H2,1-3H3,(H,22,23,26)\/t17-\/m0\/s1", "inchi-key": "DRFVPMZKAXNPMO-KRWDZBQOSA-N", "molecularformula": "C21H27N3O4S", "molecularweight": "417.52", "heavyatoms": "29", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.48", "rotatablebonds": "7", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "113.35", "tpsa": "106.5", "ilogp": "2.93", "xlogp3": "2.38", "wlogp": "3.91", "mlogp": "2.18", "silicos-it_logp": "2.88", "consensus_logp": "2.86", "esol_logs": "-3.77", "esol_solubility_mg": "0.0705", "esol_solubility_mol": "0.000169", "esol_class": "Soluble", "ali_logs": "-4.26", "ali_solubility_mg": "0.0231", "ali_solubility_mol": "0.0000553", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.86", "silicos-it_solubility_mg": "0.000582", "silicos-it_solubility_mol": "0.00000139", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.16", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.93", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "2.551", "SASA": "724.284", "FOSA": "420.52", "FISA": "140.57", "PISA": "163.19", "WPSA": "0", "volume": "1299.67", "donorHB": "1", "accptHB": "10.5", "dip_2_V": "0.005006", "ACxDN_5_SA": "0.0144971", "glob": "0.795204", "QPpolrz": "43.565", "QPlogPC16": "12.719", "QPlogPoct": "21.402", "QPlogPw": "14.012", "QPlogPo_w": "2.222", "QPlogS": "-4.515", "CIQPlogS": "-4.176", "QPlogHERG": "-5.624", "QPPCaco": "460.088", "QPlogBB": "-1.28", "QPPMDCK": "213.757", "QPlogKp": "-2.959", "IP_eV": "9.197", "EA_eV": "1.112", "metab": "5", "QPlogKhsa": "-0.228", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "87.616", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "5", "Jm": "0.01399683" }, { "gkdb_id": "GKA12-31", "pdb_name": "GKA12-31", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (\u03bcM) @6.5 mM Glucose\n= 0.26", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.04.107", "indexval": "286", "pubchem_id": "76152153", "chembl_id": "", "zinc_id": "ZINC000207032750", "bindingdb id": "", "iupac name": "2-(5-chloro-2-oxo-4-propan-2-ylsulfonylpyridin-1-yl)-3-cyclopentyl-N-(5-methylpyridin-2-yl)propanamide", "smiles": "O=C(C(n1cc(Cl)c(cc1=O)S(=O)(=O)C(C)C)CC1CCCC1)Nc1ccc(cn1)C", "inchi": "InChI=1S\/C22H28ClN3O4S\/c1-14(2)31(29,30)19-11-21(27)26(13-17(19)23)18(10-16-6-4-5-7-16)22(28)25-20-9-8-15(3)12-24-20\/h8-9,11-14,16,18H,4-7,10H2,1-3H3,(H,24,25,28)", "inchi-key": "HUZSPMYJQXMODY-UHFFFAOYSA-N", "molecularformula": "C22H28ClN3O4S", "molecularweight": "465.99", "heavyatoms": "31", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.5", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "123", "tpsa": "106.5", "ilogp": "3.5", "xlogp3": "3.61", "wlogp": "5.04", "mlogp": "2.88", "silicos-it_logp": "3.63", "consensus_logp": "3.73", "esol_logs": "-4.76", "esol_solubility_mg": "0.00806", "esol_solubility_mol": "0.0000173", "esol_class": "Moderately soluble", "ali_logs": "-5.53", "ali_solubility_mg": "0.00136", "ali_solubility_mol": "0.00000292", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.47", "silicos-it_solubility_mg": "0.000157", "silicos-it_solubility_mol": "0.000000337", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.58", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.07", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.416", "SASA": "761.272", "FOSA": "436.89", "FISA": "135.93", "PISA": "138.90", "WPSA": "49.539", "volume": "1384.22", "donorHB": "1", "accptHB": "10.5", "dip_2_V": "0.014086", "ACxDN_5_SA": "0.0137927", "glob": "0.789036", "QPpolrz": "46.075", "QPlogPC16": "13.68", "QPlogPoct": "22.554", "QPlogPw": "13.701", "QPlogPo_w": "2.935", "QPlogS": "-5.199", "CIQPlogS": "-5.141", "QPlogHERG": "-5.608", "QPPCaco": "509.088", "QPlogBB": "-1.193", "QPPMDCK": "445.453", "QPlogKp": "-2.863", "IP_eV": "9.269", "EA_eV": "1.272", "metab": "4", "QPlogKhsa": "-0.056", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "92.577", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "5", "Jm": "0.00403600" }, { "gkdb_id": "GKA12-32", "pdb_name": "GKA12-32", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (\u03bcM) @6.5 mM Glucose\n= 0.16", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.04.107", "indexval": "287", "pubchem_id": "54583427", "chembl_id": "CHEMBL1783744", "zinc_id": "ZINC000071282405", "bindingdb id": "BDBM50346004", "iupac name": "(2S)-3-cyclopentyl-2-(5-methyl-2-oxo-4-propan-2-ylsulfonylpyridin-1-yl)-N-(5-methylpyridin-2-yl)propanamide", "smiles": "O=C([C@@H](n1cc(C)c(cc1=O)S(=O)(=O)C(C)C)CC1CCCC1)Nc1ccc(cn1)C", "inchi": "InChI=1S\/C23H31N3O4S\/c1-15(2)31(29,30)20-12-22(27)26(14-17(20)4)19(11-18-7-5-6-8-18)23(28)25-21-10-9-16(3)13-24-21\/h9-10,12-15,18-19H,5-8,11H2,1-4H3,(H,24,25,28)\/t19-\/m0\/s1", "inchi-key": "KGYRTIPUVFJHMZ-IBGZPJMESA-N", "molecularformula": "C23H31N3O4S", "molecularweight": "445.57", "heavyatoms": "31", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.52", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "122.96", "tpsa": "106.5", "ilogp": "3.44", "xlogp3": "3.18", "wlogp": "4.69", "mlogp": "2.62", "silicos-it_logp": "3.52", "consensus_logp": "3.49", "esol_logs": "-4.36", "esol_solubility_mg": "0.0193", "esol_solubility_mol": "0.0000432", "esol_class": "Moderately soluble", "ali_logs": "-5.09", "ali_solubility_mg": "0.00364", "ali_solubility_mol": "0.00000817", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.26", "silicos-it_solubility_mg": "0.000242", "silicos-it_solubility_mol": "0.000000543", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.76", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.2", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.86", "SASA": "759.005", "FOSA": "476.19", "FISA": "142.45", "PISA": "140.35", "WPSA": "0", "volume": "1386.41", "donorHB": "1", "accptHB": "10.5", "dip_2_V": "0.033939", "ACxDN_5_SA": "0.0138339", "glob": "0.792225", "QPpolrz": "46.176", "QPlogPC16": "13.394", "QPlogPoct": "22.666", "QPlogPw": "13.732", "QPlogPo_w": "2.719", "QPlogS": "-4.944", "CIQPlogS": "-4.733", "QPlogHERG": "-5.563", "QPPCaco": "441.531", "QPlogBB": "-1.372", "QPPMDCK": "204.454", "QPlogKp": "-2.979", "IP_eV": "9.225", "EA_eV": "1.098", "metab": "5", "QPlogKhsa": "-0.048", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "90.204", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "5", "Jm": "0.00532372" }, { "gkdb_id": "GKA12-33", "pdb_name": "GKA12-33", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (\u03bcM) @6.5 mM Glucose\n= 0.07", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.04.107", "indexval": "288", "pubchem_id": "54584391", "chembl_id": "CHEMBL1783745", "zinc_id": "ZINC000071295419", "bindingdb id": "BDBM50346002", "iupac name": "(2S)-2-(3-chloro-2-oxo-4-propan-2-ylsulfonylpyridin-1-yl)-3-cyclopentyl-N-(5-methylpyridin-2-yl)propanamide", "smiles": "O=C([C@@H](n1ccc(c(c1=O)Cl)S(=O)(=O)C(C)C)CC1CCCC1)Nc1ccc(cn1)C", "inchi": "InChI=1S\/C22H28ClN3O4S\/c1-14(2)31(29,30)18-10-11-26(22(28)20(18)23)17(12-16-6-4-5-7-16)21(27)25-19-9-8-15(3)13-24-19\/h8-11,13-14,16-17H,4-7,12H2,1-3H3,(H,24,25,27)\/t17-\/m0\/s1", "inchi-key": "MCKJIGKTGMEANK-KRWDZBQOSA-N", "molecularformula": "C22H28ClN3O4S", "molecularweight": "465.99", "heavyatoms": "31", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.5", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "123", "tpsa": "106.5", "ilogp": "3.29", "xlogp3": "4.1", "wlogp": "5.04", "mlogp": "2.88", "silicos-it_logp": "3.63", "consensus_logp": "3.79", "esol_logs": "-5.07", "esol_solubility_mg": "0.00396", "esol_solubility_mol": "0.0000085", "esol_class": "Moderately soluble", "ali_logs": "-6.04", "ali_solubility_mg": "0.000423", "ali_solubility_mol": "0.000000907", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.47", "silicos-it_solubility_mg": "0.000157", "silicos-it_solubility_mol": "0.000000337", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.23", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.06", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.838", "SASA": "753.346", "FOSA": "424.71", "FISA": "135.43", "PISA": "148.58", "WPSA": "44.608", "volume": "1371.75", "donorHB": "1", "accptHB": "10.5", "dip_2_V": "0.017063", "ACxDN_5_SA": "0.0139378", "glob": "0.792541", "QPpolrz": "45.668", "QPlogPC16": "13.579", "QPlogPoct": "22.453", "QPlogPw": "13.743", "QPlogPo_w": "2.856", "QPlogS": "-5.042", "CIQPlogS": "-5.141", "QPlogHERG": "-5.597", "QPPCaco": "514.679", "QPlogBB": "-1.186", "QPPMDCK": "423.563", "QPlogKp": "-2.82", "IP_eV": "9.361", "EA_eV": "1.321", "metab": "3", "QPlogKhsa": "-0.086", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "92.2", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "5", "Jm": "0.00640399" }, { "gkdb_id": "GKA12-34", "pdb_name": "GKA12-34", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (\u03bcM) @6.5 mM Glucose\n= 0.51", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.04.107", "indexval": "289", "pubchem_id": "54585342", "chembl_id": "CHEMBL1783727", "zinc_id": "ZINC000071295413", "bindingdb id": "BDBM50346014", "iupac name": "(2S)-4-methyl-N-(5-methylpyridin-2-yl)-2-(2-oxo-4-propan-2-ylsulfonylpyridin-1-yl)pentanamide", "smiles": "CC(C[C@H](n1ccc(cc1=O)S(=O)(=O)C(C)C)C(=O)Nc1ccc(cn1)C)C", "inchi": "InChI=1S\/C20H27N3O4S\/c1-13(2)10-17(20(25)22-18-7-6-15(5)12-21-18)23-9-8-16(11-19(23)24)28(26,27)14(3)4\/h6-9,11-14,17H,10H2,1-5H3,(H,21,22,25)\/t17-\/m0\/s1", "inchi-key": "OLGWAOITYSCNSL-KRWDZBQOSA-N", "molecularformula": "C20H27N3O4S", "molecularweight": "405.51", "heavyatoms": "28", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.45", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "110.49", "tpsa": "106.5", "ilogp": "2.37", "xlogp3": "2.4", "wlogp": "3.85", "mlogp": "1.96", "silicos-it_logp": "2.66", "consensus_logp": "2.65", "esol_logs": "-3.66", "esol_solubility_mg": "0.0897", "esol_solubility_mol": "0.000221", "esol_class": "Soluble", "ali_logs": "-4.28", "ali_solubility_mg": "0.0214", "ali_solubility_mol": "0.0000527", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.58", "silicos-it_solubility_mg": "0.00106", "silicos-it_solubility_mol": "0.00000262", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.07", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.82", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "2.367", "SASA": "710.475", "FOSA": "386.93", "FISA": "134.92", "PISA": "187.83", "WPSA": "0.776", "volume": "1275.50", "donorHB": "1", "accptHB": "10.5", "dip_2_V": "0.004392", "ACxDN_5_SA": "0.0147788", "glob": "0.800580", "QPpolrz": "42.191", "QPlogPC16": "12.616", "QPlogPoct": "20.911", "QPlogPw": "13.888", "QPlogPo_w": "2.148", "QPlogS": "-4.122", "CIQPlogS": "-3.963", "QPlogHERG": "-5.655", "QPPCaco": "520.451", "QPlogBB": "-1.26", "QPPMDCK": "246.626", "QPlogKp": "-2.672", "IP_eV": "9.334", "EA_eV": "1.167", "metab": "4", "QPlogKhsa": "-0.329", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "88.139", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "0", "Jm": "0.06503776" }, { "gkdb_id": "GKA12-35", "pdb_name": "GKA12-35", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (\u03bcM) @6.5 mM Glucose\n= 0.67", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.04.107", "indexval": "290", "pubchem_id": "54582449", "chembl_id": "CHEMBL1783746", "zinc_id": "ZINC000207096153", "bindingdb id": "BDBM50346019", "iupac name": "(2S)-3-cyclobutyl-N-(5-methylpyridin-2-yl)-2-(2-oxo-4-propan-2-ylsulfonylpyridin-1-yl)propanamide", "smiles": "O=C([C@@H](n1ccc(cc1=O)S(=O)(=O)C(C)C)CC1CCC1)Nc1ccc(cn1)C", "inchi": "InChI=1S\/C21H27N3O4S\/c1-14(2)29(27,28)17-9-10-24(20(25)12-17)18(11-16-5-4-6-16)21(26)23-19-8-7-15(3)13-22-19\/h7-10,12-14,16,18H,4-6,11H2,1-3H3,(H,22,23,26)\/t18-\/m0\/s1", "inchi-key": "VXGBSWYLBGFQHU-SFHVURJKSA-N", "molecularformula": "C21H27N3O4S", "molecularweight": "417.52", "heavyatoms": "29", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.48", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "113.19", "tpsa": "106.5", "ilogp": "3.07", "xlogp3": "2.72", "wlogp": "3.99", "mlogp": "2.18", "silicos-it_logp": "2.74", "consensus_logp": "2.94", "esol_logs": "-3.92", "esol_solubility_mg": "0.0501", "esol_solubility_mol": "0.00012", "esol_class": "Soluble", "ali_logs": "-4.61", "ali_solubility_mg": "0.0102", "ali_solubility_mol": "0.0000245", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.62", "silicos-it_solubility_mg": "0.00099", "silicos-it_solubility_mol": "0.00000237", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.92", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.91", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "2.786", "SASA": "736.237", "FOSA": "416.24", "FISA": "129.62", "PISA": "189.56", "WPSA": "0.812", "volume": "1316.60", "donorHB": "1", "accptHB": "10.5", "dip_2_V": "0.005896", "ACxDN_5_SA": "0.0142617", "glob": "0.789072", "QPpolrz": "43.852", "QPlogPC16": "13.014", "QPlogPoct": "21.45", "QPlogPw": "13.925", "QPlogPo_w": "2.432", "QPlogS": "-4.559", "CIQPlogS": "-3.941", "QPlogHERG": "-5.849", "QPPCaco": "584.405", "QPlogBB": "-1.244", "QPPMDCK": "279.668", "QPlogKp": "-2.569", "IP_eV": "9.292", "EA_eV": "1.126", "metab": "4", "QPlogKhsa": "-0.232", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "90.703", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "4", "in56": "12", "noncon": "4", "Jm": "0.03112368" }, { "gkdb_id": "GKA12-36", "pdb_name": "GKA12-36", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (\u03bcM) @6.5 mM Glucose\n= 0.24", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.04.107", "indexval": "291", "pubchem_id": "54585344", "chembl_id": "CHEMBL1783747", "zinc_id": "ZINC000071280925", "bindingdb id": "BDBM50346007", "iupac name": "(2S)-3-cyclohexyl-N-(5-methylpyridin-2-yl)-2-(2-oxo-4-propan-2-ylsulfonylpyridin-1-yl)propanamide", "smiles": "O=C([C@@H](n1ccc(cc1=O)S(=O)(=O)C(C)C)CC1CCCCC1)Nc1ccc(cn1)C", "inchi": "InChI=1S\/C23H31N3O4S\/c1-16(2)31(29,30)19-11-12-26(22(27)14-19)20(13-18-7-5-4-6-8-18)23(28)25-21-10-9-17(3)15-24-21\/h9-12,14-16,18,20H,4-8,13H2,1-3H3,(H,24,25,28)\/t20-\/m0\/s1", "inchi-key": "CMVJPDGJFABMKS-FQEVSTJZSA-N", "molecularformula": "C23H31N3O4S", "molecularweight": "445.57", "heavyatoms": "31", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.52", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "122.8", "tpsa": "106.5", "ilogp": "3.48", "xlogp3": "3.81", "wlogp": "4.77", "mlogp": "2.62", "silicos-it_logp": "3.23", "consensus_logp": "3.58", "esol_logs": "-4.76", "esol_solubility_mg": "0.00772", "esol_solubility_mol": "0.0000173", "esol_class": "Moderately soluble", "ali_logs": "-5.74", "ali_solubility_mg": "0.000808", "ali_solubility_mol": "0.00000181", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.16", "silicos-it_solubility_mg": "0.00031", "silicos-it_solubility_mol": "0.000000697", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.31", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.11", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.17", "SASA": "742.755", "FOSA": "432.00", "FISA": "144.75", "PISA": "164.74", "WPSA": "1.249", "volume": "1372.67", "donorHB": "1", "accptHB": "10.5", "dip_2_V": "0.037454", "ACxDN_5_SA": "0.0141366", "glob": "0.804200", "QPpolrz": "45.859", "QPlogPC16": "13.418", "QPlogPoct": "22.711", "QPlogPw": "13.875", "QPlogPo_w": "2.66", "QPlogS": "-4.672", "CIQPlogS": "-4.728", "QPlogHERG": "-5.486", "QPPCaco": "419.985", "QPlogBB": "-1.347", "QPPMDCK": "196.767", "QPlogKp": "-2.935", "IP_eV": "9.334", "EA_eV": "1.079", "metab": "4", "QPlogKhsa": "-0.075", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "89.471", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "6", "Jm": "0.01101947" }, { "gkdb_id": "GKA12-37", "pdb_name": "GKA12-37", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (\u03bcM) @6.5 mM Glucose\n= 0.16", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.04.107", "indexval": "292", "pubchem_id": "54582450", "chembl_id": "CHEMBL1783748", "zinc_id": "ZINC000071281082", "bindingdb id": "BDBM50346005", "iupac name": "(2S)-3-(4,4-difluorocyclohexyl)-N-(5-methylpyridin-2-yl)-2-(2-oxo-4-propan-2-ylsulfonylpyridin-1-yl)propanamide", "smiles": "O=C([C@@H](n1ccc(cc1=O)S(=O)(=O)C(C)C)CC1CCC(CC1)(F)F)Nc1ccc(cn1)C", "inchi": "InChI=1S\/C23H29F2N3O4S\/c1-15(2)33(31,32)18-8-11-28(21(29)13-18)19(12-17-6-9-23(24,25)10-7-17)22(30)27-20-5-4-16(3)14-26-20\/h4-5,8,11,13-15,17,19H,6-7,9-10,12H2,1-3H3,(H,26,27,30)\/t19-\/m0\/s1", "inchi-key": "CKPHRGNLPYRZKJ-IBGZPJMESA-N", "molecularformula": "C23H29F2N3O4S", "molecularweight": "481.56", "heavyatoms": "33", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.52", "rotatablebonds": "8", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "122.94", "tpsa": "106.5", "ilogp": "3", "xlogp3": "3.2", "wlogp": "5.86", "mlogp": "2.83", "silicos-it_logp": "3.66", "consensus_logp": "3.71", "esol_logs": "-4.58", "esol_solubility_mg": "0.0126", "esol_solubility_mol": "0.0000261", "esol_class": "Moderately soluble", "ali_logs": "-5.11", "ali_solubility_mg": "0.00375", "ali_solubility_mol": "0.00000779", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.67", "silicos-it_solubility_mg": "0.000104", "silicos-it_solubility_mol": "0.000000216", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.97", "lipinski_violations": "0", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.15", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "3.482", "SASA": "778.387", "FOSA": "392.10", "FISA": "129.98", "PISA": "184.93", "WPSA": "71.358", "volume": "1429.18", "donorHB": "1", "accptHB": "10.5", "dip_2_V": "0.008482", "ACxDN_5_SA": "0.0134894", "glob": "0.788307", "QPpolrz": "48.314", "QPlogPC16": "13.582", "QPlogPoct": "23.426", "QPlogPw": "14.022", "QPlogPo_w": "3.393", "QPlogS": "-5.588", "CIQPlogS": "-5.449", "QPlogHERG": "-5.839", "QPPCaco": "579.737", "QPlogBB": "-1.078", "QPPMDCK": "675.042", "QPlogKp": "-2.592", "IP_eV": "9.361", "EA_eV": "1.117", "metab": "4", "QPlogKhsa": "0.061", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "96.27", "SAfluorine": "70.545", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "6", "Jm": "0.00318373" }, { "gkdb_id": "GKA12-38", "pdb_name": "GKA12-38", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (\u03bcM) @6.5 mM Glucose\n= 1.5", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.04.107", "indexval": "293", "pubchem_id": "54582451", "chembl_id": "CHEMBL1783749", "zinc_id": "ZINC000207096255", "bindingdb id": "BDBM50346027", "iupac name": "(2S)-2-(4-ethylsulfonyl-2-oxopyridin-1-yl)-N-(5-methylpyridin-2-yl)-3-(oxan-4-yl)propanamide", "smiles": "CCS(=O)(=O)c1ccn(c(=O)c1)[C@H](C(=O)Nc1ccc(cn1)C)CC1CCOCC1", "inchi": "InChI=1S\/C21H27N3O5S\/c1-3-30(27,28)17-6-9-24(20(25)13-17)18(12-16-7-10-29-11-8-16)21(26)23-19-5-4-15(2)14-22-19\/h4-6,9,13-14,16,18H,3,7-8,10-12H2,1-2H3,(H,22,23,26)\/t18-\/m0\/s1", "inchi-key": "ZOHCYUHMSMYXBB-SFHVURJKSA-N", "molecularformula": "C21H27N3O5S", "molecularweight": "433.52", "heavyatoms": "30", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.48", "rotatablebonds": "8", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "114.27", "tpsa": "115.7", "ilogp": "2.69", "xlogp3": "1.23", "wlogp": "3.23", "mlogp": "1.39", "silicos-it_logp": "2.36", "consensus_logp": "2.18", "esol_logs": "-3.07", "esol_solubility_mg": "0.368", "esol_solubility_mol": "0.00085", "esol_class": "Soluble", "ali_logs": "-3.26", "ali_solubility_mg": "0.239", "ali_solubility_mol": "0.000552", "ali_class": "Soluble", "silicos-it_logsw": "-5.6", "silicos-it_solubility_mg": "0.00109", "silicos-it_solubility_mol": "0.00000252", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.07", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.89", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.179", "SASA": "725.761", "FOSA": "397.43", "FISA": "137.86", "PISA": "189.58", "WPSA": "0.878", "volume": "1322.16", "donorHB": "1", "accptHB": "12.2", "dip_2_V": "0.050597", "ACxDN_5_SA": "0.0168099", "glob": "0.802716", "QPpolrz": "44.075", "QPlogPC16": "13.08", "QPlogPoct": "23.164", "QPlogPw": "15.631", "QPlogPo_w": "1.696", "QPlogS": "-3.725", "CIQPlogS": "-3.86", "QPlogHERG": "-5.628", "QPPCaco": "488.12", "QPlogBB": "-1.283", "QPPMDCK": "230.407", "QPlogKp": "-2.72", "IP_eV": "9.349", "EA_eV": "1.103", "metab": "5", "QPlogKhsa": "-0.56", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "84.998", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "5", "Jm": "0.15529569" }, { "gkdb_id": "GKA12-39", "pdb_name": "GKA12-39", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (\u03bcM) @6.5 mM Glucose\n= 3.3", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.04.107", "indexval": "294", "pubchem_id": "54586308", "chembl_id": "CHEMBL1783750", "zinc_id": "ZINC000071295685", "bindingdb id": "BDBM50346029", "iupac name": "(2S)-N-(5-methylpyridin-2-yl)-2-(2-oxo-4-propan-2-ylsulfonylpyridin-1-yl)-3-phenylpropanamide", "smiles": "O=C([C@@H](n1ccc(cc1=O)S(=O)(=O)C(C)C)Cc1ccccc1)Nc1ccc(cn1)C", "inchi": "InChI=1S\/C23H25N3O4S\/c1-16(2)31(29,30)19-11-12-26(22(27)14-19)20(13-18-7-5-4-6-8-18)23(28)25-21-10-9-17(3)15-24-21\/h4-12,14-16,20H,13H2,1-3H3,(H,24,25,28)\/t20-\/m0\/s1", "inchi-key": "DQYQJMJXVJQDGG-FQEVSTJZSA-N", "molecularformula": "C23H25N3O4S", "molecularweight": "439.53", "heavyatoms": "31", "aromaticheavyatoms": "18", "stereocentres": "1", "fractioncsp3": "0.26", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "120.56", "tpsa": "106.5", "ilogp": "2.84", "xlogp3": "2.67", "wlogp": "4.05", "mlogp": "2.4", "silicos-it_logp": "3.12", "consensus_logp": "3.02", "esol_logs": "-4.15", "esol_solubility_mg": "0.0312", "esol_solubility_mol": "0.000071", "esol_class": "Moderately soluble", "ali_logs": "-4.56", "ali_solubility_mg": "0.0121", "ali_solubility_mol": "0.0000276", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.24", "silicos-it_solubility_mg": "0.0000251", "silicos-it_solubility_mol": "5.71E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.09", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.79", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.84", "SASA": "739.088", "FOSA": "254.33", "FISA": "133.07", "PISA": "350.90", "WPSA": "0.776", "volume": "1345.52", "donorHB": "1", "accptHB": "10.5", "dip_2_V": "0.034767", "ACxDN_5_SA": "0.0142067", "glob": "0.797499", "QPpolrz": "46.55", "QPlogPC16": "14.417", "QPlogPoct": "23.118", "QPlogPw": "15.053", "QPlogPo_w": "2.783", "QPlogS": "-4.607", "CIQPlogS": "-4.996", "QPlogHERG": "-6.482", "QPPCaco": "541.909", "QPlogBB": "-1.251", "QPPMDCK": "257.635", "QPlogKp": "-2.064", "IP_eV": "9.256", "EA_eV": "1.022", "metab": "5", "QPlogKhsa": "-0.15", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "92.172", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.09368560" }, { "gkdb_id": "GKA1-24", "pdb_name": "GKA1-24", "ec50_2.5": "", "ec50_5": "1", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Maximal activation of GK @ 5nM of Glc= 8", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2005", "companyinstitution": "OSI Pharmaceuticals (USA); Prosidion Limited (UK)", "primaryreference": "Castelhano, A. L. et al. Glucokinase-activating ureas. Bioorganic Med. Chem. Lett. (2005) ", "doi": "doi:10.1016\/j.bmcl.2004.12.083", "indexval": "37", "pubchem_id": "44389932", "chembl_id": "CHEMBL178370", "zinc_id": "ZINC000028131218", "bindingdb id": "BDBM50161670", "iupac name": "3-[(5-chloro-1,3-thiazol-2-yl)carbamoyl-(cyclopentylmethyl)amino]benzamide", "smiles": "O=C(N(c1cccc(c1)C(=O)N)CC1CCCC1)Nc1ncc(s1)Cl", "inchi": "InChI=1S\/C17H19ClN4O2S\/c18-14-9-20-16(25-14)21-17(24)22(10-11-4-1-2-5-11)13-7-3-6-12(8-13)15(19)23\/h3,6-9,11H,1-2,4-5,10H2,(H2,19,23)(H,20,21,24)", "inchi-key": "VYUDJKSROHWXHU-UHFFFAOYSA-N", "molecularformula": "C17H19ClN4O2S", "molecularweight": "378.88", "heavyatoms": "25", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.35", "rotatablebonds": "7", "h-bondacceptors": "3", "h-bonddonors": "2", "molarrefractivity": "100.76", "tpsa": "116.5", "ilogp": "2.97", "xlogp3": "3.7", "wlogp": "3.93", "mlogp": "2.62", "silicos-it_logp": "2.98", "consensus_logp": "3.24", "esol_logs": "-4.38", "esol_solubility_mg": "0.0157", "esol_solubility_mol": "0.0000413", "esol_class": "Moderately soluble", "ali_logs": "-5.84", "ali_solubility_mg": "0.00055", "ali_solubility_mol": "0.00000145", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.86", "silicos-it_solubility_mg": "0.00528", "silicos-it_solubility_mol": "0.0000139", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.98", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.06", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-1", "dipole": "3.895", "SASA": "628.333", "FOSA": "189.63", "FISA": "154.12", "PISA": "174.13", "WPSA": "110.44", "volume": "1108.60", "donorHB": "3", "accptHB": "6", "dip_2_V": "0.013685", "ACxDN_5_SA": "0.0165395", "glob": "0.824439", "QPpolrz": "36.665", "QPlogPC16": "12.274", "QPlogPoct": "20.314", "QPlogPw": "13.938", "QPlogPo_w": "2.373", "QPlogS": "-4.546", "CIQPlogS": "-4.385", "QPlogHERG": "-3.829", "QPPCaco": "252.078", "QPlogBB": "-0.979", "QPPMDCK": "625.158", "QPlogKp": "-3.267", "IP_eV": "9.113", "EA_eV": "0.979", "metab": "3", "QPlogKhsa": "-0.14", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "83.82", "SAfluorine": "0", "SAamideO": "16.68", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "5", "Jm": "0.00582802" }, { "gkdb_id": "GKA12-40", "pdb_name": "GKA12-40", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (\u03bcM) @6.5 mM Glucose\n= 0.60", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.04.107", "indexval": "295", "pubchem_id": "54585345", "chembl_id": "CHEMBL1783751", "zinc_id": "ZINC000207189641", "bindingdb id": "BDBM50346017", "iupac name": "(2S)-3-cyclopentyl-2-(2-oxo-4-propan-2-ylsulfonylpyridin-1-yl)-N-pyridin-2-ylpropanamide", "smiles": "O=C([C@@H](n1ccc(cc1=O)S(=O)(=O)C(C)C)CC1CCCC1)Nc1ccccn1", "inchi": "InChI=1S\/C21H27N3O4S\/c1-15(2)29(27,28)17-10-12-24(20(25)14-17)18(13-16-7-3-4-8-16)21(26)23-19-9-5-6-11-22-19\/h5-6,9-12,14-16,18H,3-4,7-8,13H2,1-2H3,(H,22,23,26)\/t18-\/m0\/s1", "inchi-key": "KJRHORYIQZIXHO-SFHVURJKSA-N", "molecularformula": "C21H27N3O4S", "molecularweight": "417.52", "heavyatoms": "29", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.48", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "113.03", "tpsa": "106.5", "ilogp": "2.86", "xlogp3": "2.9", "wlogp": "4.08", "mlogp": "2.18", "silicos-it_logp": "2.45", "consensus_logp": "2.89", "esol_logs": "-4.03", "esol_solubility_mg": "0.0386", "esol_solubility_mol": "0.0000925", "esol_class": "Moderately soluble", "ali_logs": "-4.8", "ali_solubility_mg": "0.00666", "ali_solubility_mol": "0.0000159", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.52", "silicos-it_solubility_mg": "0.00127", "silicos-it_solubility_mol": "0.00000304", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.79", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.93", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.962", "SASA": "716.621", "FOSA": "343.02", "FISA": "146.45", "PISA": "226.51", "WPSA": "0.625", "volume": "1297.32", "donorHB": "1", "accptHB": "10.5", "dip_2_V": "0.027395", "ACxDN_5_SA": "0.0146521", "glob": "0.802740", "QPpolrz": "43.434", "QPlogPC16": "13.168", "QPlogPoct": "21.797", "QPlogPw": "14.244", "QPlogPo_w": "2.249", "QPlogS": "-4.226", "CIQPlogS": "-4.176", "QPlogHERG": "-5.804", "QPPCaco": "404.641", "QPlogBB": "-1.372", "QPPMDCK": "187.526", "QPlogKp": "-2.749", "IP_eV": "9.331", "EA_eV": "1.083", "metab": "4", "QPlogKhsa": "-0.271", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "86.778", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "5", "Jm": "0.04431137" }, { "gkdb_id": "GKA12-41", "pdb_name": "GKA12-41", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (\u03bcM) @6.5 mM Glucose\n= 0.33", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.04.107", "indexval": "296", "pubchem_id": "54581443", "chembl_id": "CHEMBL1783752", "zinc_id": "ZINC000207065514", "bindingdb id": "BDBM50346010", "iupac name": "(2S)-3-cyclopentyl-2-(2-oxo-4-propan-2-ylsulfonylpyridin-1-yl)-N-[5-(trifluoromethyl)pyridin-2-yl]propanamide", "smiles": "O=C([C@@H](n1ccc(cc1=O)S(=O)(=O)C(C)C)CC1CCCC1)Nc1ccc(cn1)C(F)(F)F", "inchi": "InChI=1S\/C22H26F3N3O4S\/c1-14(2)33(31,32)17-9-10-28(20(29)12-17)18(11-15-5-3-4-6-15)21(30)27-19-8-7-16(13-26-19)22(23,24)25\/h7-10,12-15,18H,3-6,11H2,1-2H3,(H,26,27,30)\/t18-\/m0\/s1", "inchi-key": "HCUPYDBBLCRYPK-SFHVURJKSA-N", "molecularformula": "C22H26F3N3O4S", "molecularweight": "485.52", "heavyatoms": "33", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.5", "rotatablebonds": "9", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "118.03", "tpsa": "106.5", "ilogp": "3.28", "xlogp3": "3.79", "wlogp": "6.25", "mlogp": "2.99", "silicos-it_logp": "3.57", "consensus_logp": "3.98", "esol_logs": "-4.91", "esol_solubility_mg": "0.00593", "esol_solubility_mol": "0.0000122", "esol_class": "Moderately soluble", "ali_logs": "-5.72", "ali_solubility_mg": "0.000923", "ali_solubility_mol": "0.0000019", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.33", "silicos-it_solubility_mg": "0.000224", "silicos-it_solubility_mol": "0.000000462", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.57", "lipinski_violations": "0", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.1", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.676", "SASA": "764.756", "FOSA": "339.68", "FISA": "138.25", "PISA": "169.2", "WPSA": "117.60", "volume": "1376.93", "donorHB": "1", "accptHB": "10.5", "dip_2_V": "0.023393", "ACxDN_5_SA": "0.0137299", "glob": "0.782680", "QPpolrz": "46.072", "QPlogPC16": "12.776", "QPlogPoct": "23.046", "QPlogPw": "13.955", "QPlogPo_w": "3.164", "QPlogS": "-5.555", "CIQPlogS": "-5.533", "QPlogHERG": "-5.855", "QPPCaco": "483.939", "QPlogBB": "-1.074", "QPPMDCK": "995.19", "QPlogKp": "-2.8", "IP_eV": "9.535", "EA_eV": "1.253", "metab": "3", "QPlogKhsa": "-0.08", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "93.523", "SAfluorine": "116.361", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "5", "Jm": "0.00214432" }, { "gkdb_id": "GKA12-42", "pdb_name": "GKA12-42", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (\u03bcM) @6.5 mM Glucose\n= 0.14", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.04.107", "indexval": "297", "pubchem_id": "54580435", "chembl_id": "CHEMBL1783753", "zinc_id": "ZINC000071296024", "bindingdb id": "BDBM50346003", "iupac name": "(2S)-2-(5-chloro-4-methylsulfonyl-2-oxopyridin-1-yl)-N-(5-chloropyridin-2-yl)-3-cyclopentylpropanamide", "smiles": "O=C([C@@H](n1cc(Cl)c(cc1=O)S(=O)(=O)C)CC1CCCC1)Nc1ccc(cn1)Cl", "inchi": "InChI=1S\/C19H21Cl2N3O4S\/c1-29(27,28)16-9-18(25)24(11-14(16)21)15(8-12-4-2-3-5-12)19(26)23-17-7-6-13(20)10-22-17\/h6-7,9-12,15H,2-5,8H2,1H3,(H,22,23,26)\/t15-\/m0\/s1", "inchi-key": "GRSOLMTXMGKLRL-HNNXBMFYSA-N", "molecularformula": "C19H21Cl2N3O4S", "molecularweight": "458.36", "heavyatoms": "29", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.42", "rotatablebonds": "7", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "113.43", "tpsa": "106.5", "ilogp": "2.87", "xlogp3": "3.08", "wlogp": "4.6", "mlogp": "2.72", "silicos-it_logp": "3.13", "consensus_logp": "3.28", "esol_logs": "-4.47", "esol_solubility_mg": "0.0157", "esol_solubility_mol": "0.0000342", "esol_class": "Moderately soluble", "ali_logs": "-4.98", "ali_solubility_mg": "0.00476", "ali_solubility_mol": "0.0000104", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.27", "silicos-it_solubility_mg": "0.000244", "silicos-it_solubility_mol": "0.000000532", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.91", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.77", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "5.344", "SASA": "718.412", "FOSA": "275.89", "FISA": "140.52", "PISA": "177.55", "WPSA": "124.44", "volume": "1277.79", "donorHB": "1", "accptHB": "10.5", "dip_2_V": "0.022351", "ACxDN_5_SA": "0.0146156", "glob": "0.792683", "QPpolrz": "42.827", "QPlogPC16": "13.497", "QPlogPoct": "22.004", "QPlogPw": "14.139", "QPlogPo_w": "2.577", "QPlogS": "-4.958", "CIQPlogS": "-4.988", "QPlogHERG": "-5.733", "QPPCaco": "460.602", "QPlogBB": "-0.984", "QPPMDCK": "1028.35", "QPlogKp": "-2.908", "IP_eV": "9.346", "EA_eV": "1.307", "metab": "3", "QPlogKhsa": "-0.287", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "89.7", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "5", "Jm": "0.00623849" }, { "gkdb_id": "GKA12-43", "pdb_name": "GKA12-43", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (\u03bcM) @6.5 mM Glucose\n= 1.3", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.04.107", "indexval": "298", "pubchem_id": "54583428", "chembl_id": "CHEMBL1783754", "zinc_id": "ZINC000071281121", "bindingdb id": "BDBM50346024", "iupac name": "(2S)-3-cyclopentyl-2-(4-cyclopropylsulfonyl-2-oxopyridin-1-yl)-N-pyrazin-2-ylpropanamide", "smiles": "O=C([C@@H](n1ccc(cc1=O)S(=O)(=O)C1CC1)CC1CCCC1)Nc1cnccn1", "inchi": "InChI=1S\/C20H24N4O4S\/c25-19-12-16(29(27,28)15-5-6-15)7-10-24(19)17(11-14-3-1-2-4-14)20(26)23-18-13-21-8-9-22-18\/h7-10,12-15,17H,1-6,11H2,(H,22,23,26)\/t17-\/m0\/s1", "inchi-key": "RHOIHUXZSCISTE-KRWDZBQOSA-N", "molecularformula": "C20H24N4O4S", "molecularweight": "416.49", "heavyatoms": "29", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.5", "rotatablebonds": "8", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "108.71", "tpsa": "119.4", "ilogp": "2.58", "xlogp3": "1.59", "wlogp": "3.16", "mlogp": "1.17", "silicos-it_logp": "1.72", "consensus_logp": "2.05", "esol_logs": "-3.2", "esol_solubility_mg": "0.261", "esol_solubility_mol": "0.000628", "esol_class": "Soluble", "ali_logs": "-3.71", "ali_solubility_mg": "0.0815", "ali_solubility_mol": "0.000196", "ali_class": "Soluble", "silicos-it_logsw": "-4.92", "silicos-it_solubility_mg": "0.00498", "silicos-it_solubility_mol": "0.000012", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.71", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "Yes", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "8.555", "SASA": "719.113", "FOSA": "336.10", "FISA": "170.43", "PISA": "212.43", "WPSA": "0.141", "volume": "1277.26", "donorHB": "1", "accptHB": "12", "dip_2_V": "0.057305", "ACxDN_5_SA": "0.0166872", "glob": "0.791690", "QPpolrz": "42.496", "QPlogPC16": "13.076", "QPlogPoct": "22.727", "QPlogPw": "15.794", "QPlogPo_w": "1.294", "QPlogS": "-3.689", "CIQPlogS": "-3.354", "QPlogHERG": "-5.916", "QPPCaco": "239.695", "QPlogBB": "-1.671", "QPPMDCK": "105.83", "QPlogKp": "-3.24", "IP_eV": "9.246", "EA_eV": "0.976", "metab": "6", "QPlogKhsa": "-0.642", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "77.114", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "3", "in56": "17", "noncon": "8", "Jm": "0.04905787" }, { "gkdb_id": "GKA12-44", "pdb_name": "GKA12-44", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (\u03bcM) @6.5 mM Glucose\n= 0.59", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.04.107", "indexval": "299", "pubchem_id": "54585346", "chembl_id": "CHEMBL1783755", "zinc_id": "ZINC000207189688", "bindingdb id": "BDBM50346016", "iupac name": "(2S)-2-(4-cyclobutylsulfonyl-2-oxopyridin-1-yl)-3-cyclopentyl-N-pyrazin-2-ylpropanamide", "smiles": "O=C([C@@H](n1ccc(cc1=O)S(=O)(=O)C1CCC1)CC1CCCC1)Nc1cnccn1", "inchi": "InChI=1S\/C21H26N4O4S\/c26-20-13-17(30(28,29)16-6-3-7-16)8-11-25(20)18(12-15-4-1-2-5-15)21(27)24-19-14-22-9-10-23-19\/h8-11,13-16,18H,1-7,12H2,(H,23,24,27)\/t18-\/m0\/s1", "inchi-key": "UHDZSSMOLOUCNL-SFHVURJKSA-N", "molecularformula": "C21H26N4O4S", "molecularweight": "430.52", "heavyatoms": "30", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.52", "rotatablebonds": "8", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "113.52", "tpsa": "119.4", "ilogp": "2.73", "xlogp3": "1.94", "wlogp": "3.61", "mlogp": "1.39", "silicos-it_logp": "1.95", "consensus_logp": "2.33", "esol_logs": "-3.5", "esol_solubility_mg": "0.136", "esol_solubility_mol": "0.000317", "esol_class": "Soluble", "ali_logs": "-4.07", "ali_solubility_mg": "0.0365", "ali_solubility_mol": "0.0000848", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.19", "silicos-it_solubility_mg": "0.00279", "silicos-it_solubility_mol": "0.00000649", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.55", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.19", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "Yes", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.132", "SASA": "712.299", "FOSA": "341.96", "FISA": "168.39", "PISA": "200.70", "WPSA": "1.235", "volume": "1295.92", "donorHB": "1", "accptHB": "12", "dip_2_V": "0.020322", "ACxDN_5_SA": "0.0168469", "glob": "0.807030", "QPpolrz": "43.131", "QPlogPC16": "13.121", "QPlogPoct": "22.492", "QPlogPw": "15.685", "QPlogPo_w": "1.427", "QPlogS": "-3.58", "CIQPlogS": "-3.564", "QPlogHERG": "-5.612", "QPPCaco": "250.632", "QPlogBB": "-1.579", "QPPMDCK": "112.602", "QPlogKp": "-3.244", "IP_eV": "9.508", "EA_eV": "1.244", "metab": "6", "QPlogKhsa": "-0.581", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "78.242", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "4", "in56": "17", "noncon": "9", "Jm": "0.06454488" }, { "gkdb_id": "GKA12-45", "pdb_name": "GKA12-45", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (\u03bcM) @6.5 mM Glucose\n= 0.70", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.04.107", "indexval": "300", "pubchem_id": "54581444", "chembl_id": "CHEMBL1783756", "zinc_id": "ZINC000071294477", "bindingdb id": "BDBM50346021", "iupac name": "(2S)-2-(5-chloro-2-oxo-4-propan-2-ylsulfonylpyridin-1-yl)-3-cyclopentyl-N-(5-methylpyrazin-2-yl)propanamide", "smiles": "O=C([C@@H](n1cc(Cl)c(cc1=O)S(=O)(=O)C(C)C)CC1CCCC1)Nc1cnc(cn1)C", "inchi": "InChI=1S\/C21H27ClN4O4S\/c1-13(2)31(29,30)18-9-20(27)26(12-16(18)22)17(8-15-6-4-5-7-15)21(28)25-19-11-23-14(3)10-24-19\/h9-13,15,17H,4-8H2,1-3H3,(H,24,25,28)\/t17-\/m0\/s1", "inchi-key": "AFBMFXXDOHDSTI-KRWDZBQOSA-N", "molecularformula": "C21H27ClN4O4S", "molecularweight": "466.98", "heavyatoms": "31", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.52", "rotatablebonds": "8", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "120.8", "tpsa": "119.4", "ilogp": "3.02", "xlogp3": "2.58", "wlogp": "4.43", "mlogp": "1.88", "silicos-it_logp": "3.07", "consensus_logp": "3", "esol_logs": "-4.12", "esol_solubility_mg": "0.0355", "esol_solubility_mol": "0.000076", "esol_class": "Moderately soluble", "ali_logs": "-4.74", "ali_solubility_mg": "0.00858", "ali_solubility_mol": "0.0000184", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.1", "silicos-it_solubility_mg": "0.000372", "silicos-it_solubility_mol": "0.000000796", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.32", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.2", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "Yes", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.618", "SASA": "757.202", "FOSA": "439.77", "FISA": "158.02", "PISA": "109.86", "WPSA": "49.539", "volume": "1373.62", "donorHB": "1", "accptHB": "11.5", "dip_2_V": "0.015524", "ACxDN_5_SA": "0.0151875", "glob": "0.789222", "QPpolrz": "45.373", "QPlogPC16": "13.531", "QPlogPoct": "22.927", "QPlogPw": "14.629", "QPlogPo_w": "2.254", "QPlogS": "-4.738", "CIQPlogS": "-4.749", "QPlogHERG": "-5.467", "QPPCaco": "314.34", "QPlogBB": "-1.428", "QPPMDCK": "264.529", "QPlogKp": "-3.373", "IP_eV": "9.335", "EA_eV": "1.337", "metab": "5", "QPlogKhsa": "-0.294", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "84.842", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "5", "Jm": "0.00362178" }, { "gkdb_id": "GKA12-46", "pdb_name": "GKA12-46", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (\u03bcM) @6.5 mM Glucose\n= 3.5", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. 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A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. 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A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. 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A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.04.107", "indexval": "304", "pubchem_id": "54587334", "chembl_id": "CHEMBL1783759", "zinc_id": "ZINC000071294651", "bindingdb id": "BDBM50346028", "iupac name": "(2S)-3-cyclopentyl-2-(4-cyclopropylsulfonyl-2-oxopyridin-1-yl)-N-(1-methylpyrazol-3-yl)propanamide", "smiles": "O=C([C@@H](n1ccc(cc1=O)S(=O)(=O)C1CC1)CC1CCCC1)Nc1ccn(n1)C", "inchi": "InChI=1S\/C20H26N4O4S\/c1-23-10-9-18(22-23)21-20(26)17(12-14-4-2-3-5-14)24-11-8-16(13-19(24)25)29(27,28)15-6-7-15\/h8-11,13-15,17H,2-7,12H2,1H3,(H,21,22,26)\/t17-\/m0\/s1", "inchi-key": "GQPQBINIEKARKC-KRWDZBQOSA-N", "molecularformula": "C20H26N4O4S", "molecularweight": "418.51", "heavyatoms": "29", "aromaticheavyatoms": "11", "stereocentres": "1", "fractioncsp3": "0.55", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "110.17", "tpsa": "111.4", "ilogp": "2.98", "xlogp3": "2.04", "wlogp": "3.11", "mlogp": "2.02", "silicos-it_logp": "1.27", "consensus_logp": "2.28", "esol_logs": "-3.47", "esol_solubility_mg": "0.141", "esol_solubility_mol": "0.000337", "esol_class": "Soluble", "ali_logs": "-4.01", "ali_solubility_mg": "0.0411", "ali_solubility_mol": "0.0000981", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.07", "silicos-it_solubility_mg": "0.036", "silicos-it_solubility_mol": "0.0000861", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.4", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.93", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "3.146", "SASA": "726.006", "FOSA": "428.54", "FISA": "152.84", "PISA": "144.46", "WPSA": "0.142", "volume": "1295.66", "donorHB": "1", "accptHB": "11", "dip_2_V": "0.007638", "ACxDN_5_SA": "0.0151514", "glob": "0.791687", "QPpolrz": "42.584", "QPlogPC16": "12.648", "QPlogPoct": "21.345", "QPlogPw": "14.244", "QPlogPo_w": "1.875", "QPlogS": "-4.189", "CIQPlogS": "-3.738", "QPlogHERG": "-5.592", "QPPCaco": "351.924", "QPlogBB": "-1.484", "QPPMDCK": "160.285", "QPlogKp": "-3.155", "IP_eV": "9.171", "EA_eV": "1.074", "metab": "2", "QPlogKhsa": "-0.388", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "83.501", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "3", "in56": "16", "noncon": "8", "Jm": "0.01891657" }, { "gkdb_id": "GKA1-25", "pdb_name": "GKA1-25", "ec50_2.5": "", "ec50_5": "7.7", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Maximal activation of GK @ 5nM of Glc= 6.4", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2005", "companyinstitution": "OSI Pharmaceuticals (USA); Prosidion Limited (UK)", "primaryreference": "Castelhano, A. L. et al. Glucokinase-activating ureas. Bioorganic Med. Chem. Lett. (2005) ", "doi": "doi:10.1016\/j.bmcl.2004.12.083", "indexval": "38", "pubchem_id": "44389933", "chembl_id": "CHEMBL178162", "zinc_id": "ZINC000002384643", "bindingdb id": "BDBM50161681", "iupac name": "3-(5-chloro-1,3-thiazol-2-yl)-1-(6-cyanopyridin-3-yl)-1-(cyclopentylmethyl)urea", "smiles": "N#Cc1ccc(cn1)N(C(=O)Nc1ncc(s1)Cl)CC1CCCC1", "inchi": "InChI=1S\/C16H16ClN5OS\/c17-14-9-20-15(24-14)21-16(23)22(10-11-3-1-2-4-11)13-6-5-12(7-18)19-8-13\/h5-6,8-9,11H,1-4,10H2,(H,20,21,23)", "inchi-key": "TXBOMEWXQSGBPW-UHFFFAOYSA-N", "molecularformula": "C16H16ClN5OS", "molecularweight": "361.85", "heavyatoms": "24", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.38", "rotatablebonds": "6", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "95.18", "tpsa": "110.1", "ilogp": "2.74", "xlogp3": "3.8", "wlogp": "4.1", "mlogp": "1.71", "silicos-it_logp": "3.25", "consensus_logp": "3.12", "esol_logs": "-4.42", "esol_solubility_mg": "0.0137", "esol_solubility_mol": "0.000038", "esol_class": "Moderately soluble", "ali_logs": "-5.81", "ali_solubility_mg": "0.000564", "ali_solubility_mol": "0.00000156", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.99", "silicos-it_solubility_mg": "0.00369", "silicos-it_solubility_mol": "0.0000102", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.81", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.19", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-1", "dipole": "3.174", "SASA": "621.134", "FOSA": "195.58", "FISA": "147.19", "PISA": "167.91", "WPSA": "110.44", "volume": "1078.42", "donorHB": "1", "accptHB": "6", "dip_2_V": "0.009340", "ACxDN_5_SA": "0.0096598", "glob": "0.818790", "QPpolrz": "35.398", "QPlogPC16": "11.431", "QPlogPoct": "16.829", "QPlogPw": "10.902", "QPlogPo_w": "2.511", "QPlogS": "-5.525", "CIQPlogS": "-5.169", "QPlogHERG": "-3.891", "QPPCaco": "293.292", "QPlogBB": "-0.931", "QPPMDCK": "736.333", "QPlogKp": "-3.161", "IP_eV": "9.262", "EA_eV": "1.337", "metab": "2", "QPlogKhsa": "-0.156", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "85.808", "SAfluorine": "0", "SAamideO": "16.68", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "5", "Jm": "0.00074541" }, { "gkdb_id": "GKA12-50", "pdb_name": "GKA12-50", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (\u03bcM) @6.5 mM Glucose\n= 0.26", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.04.107", "indexval": "305", "pubchem_id": "54585347", "chembl_id": "CHEMBL1783760", "zinc_id": "ZINC000207189735", "bindingdb id": "BDBM50346009", "iupac name": "(2S)-2-(4-cyclobutylsulfonyl-2-oxopyridin-1-yl)-3-cyclopentyl-N-(1-methylpyrazol-3-yl)propanamide", "smiles": "O=C([C@@H](n1ccc(cc1=O)S(=O)(=O)C1CCC1)CC1CCCC1)Nc1ccn(n1)C", "inchi": "InChI=1S\/C21H28N4O4S\/c1-24-11-10-19(23-24)22-21(27)18(13-15-5-2-3-6-15)25-12-9-17(14-20(25)26)30(28,29)16-7-4-8-16\/h9-12,14-16,18H,2-8,13H2,1H3,(H,22,23,27)\/t18-\/m0\/s1", "inchi-key": "UWSICVKBJUIDIU-SFHVURJKSA-N", "molecularformula": "C21H28N4O4S", "molecularweight": "432.54", "heavyatoms": "30", "aromaticheavyatoms": "11", "stereocentres": "1", "fractioncsp3": "0.57", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "114.97", "tpsa": "111.4", "ilogp": "2.87", "xlogp3": "2.39", "wlogp": "3.56", "mlogp": "2.24", "silicos-it_logp": "1.51", "consensus_logp": "2.51", "esol_logs": "-3.77", "esol_solubility_mg": "0.0733", "esol_solubility_mol": "0.00017", "esol_class": "Soluble", "ali_logs": "-4.37", "ali_solubility_mg": "0.0184", "ali_solubility_mol": "0.0000425", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.33", "silicos-it_solubility_mg": "0.0202", "silicos-it_solubility_mol": "0.0000467", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.24", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.12", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.583", "SASA": "742.485", "FOSA": "452.85", "FISA": "148.01", "PISA": "141.61", "WPSA": "0", "volume": "1342.35", "donorHB": "1", "accptHB": "11", "dip_2_V": "0.032283", "ACxDN_5_SA": "0.0148151", "glob": "0.792602", "QPpolrz": "44.425", "QPlogPC16": "13.029", "QPlogPoct": "22.317", "QPlogPw": "14.231", "QPlogPo_w": "2.194", "QPlogS": "-4.467", "CIQPlogS": "-3.95", "QPlogHERG": "-5.563", "QPPCaco": "391.115", "QPlogBB": "-1.429", "QPPMDCK": "179.341", "QPlogKp": "-3.076", "IP_eV": "9.198", "EA_eV": "0.949", "metab": "2", "QPlogKhsa": "-0.267", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "86.191", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "4", "in56": "16", "noncon": "9", "Jm": "0.01236502" }, { "gkdb_id": "GKA12-51", "pdb_name": "GKA12-51", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (\u03bcM) @6.5 mM Glucose\n= 1.3", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.04.107", "indexval": "306", "pubchem_id": "54581445", "chembl_id": "CHEMBL1783761", "zinc_id": "ZINC000071281017", "bindingdb id": "BDBM50346025", "iupac name": "(2S)-3-cyclopentyl-2-(2-oxo-4-propan-2-ylsulfonylpyridin-1-yl)-N-(1,3-thiazol-2-yl)propanamide", "smiles": "O=C([C@@H](n1ccc(cc1=O)S(=O)(=O)C(C)C)CC1CCCC1)Nc1nccs1", "inchi": "InChI=1S\/C19H25N3O4S2\/c1-13(2)28(25,26)15-7-9-22(17(23)12-15)16(11-14-5-3-4-6-14)18(24)21-19-20-8-10-27-19\/h7-10,12-14,16H,3-6,11H2,1-2H3,(H,20,21,24)\/t16-\/m0\/s1", "inchi-key": "AZWLGSPAQCDWQI-INIZCTEOSA-N", "molecularformula": "C19H25N3O4S2", "molecularweight": "423.55", "heavyatoms": "28", "aromaticheavyatoms": "11", "stereocentres": "1", "fractioncsp3": "0.53", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "110.91", "tpsa": "134.7", "ilogp": "2.82", "xlogp3": "3", "wlogp": "4.14", "mlogp": "1.77", "silicos-it_logp": "3.08", "consensus_logp": "2.96", "esol_logs": "-4.12", "esol_solubility_mg": "0.0322", "esol_solubility_mol": "0.0000761", "esol_class": "Moderately soluble", "ali_logs": "-5.49", "ali_solubility_mg": "0.00136", "ali_solubility_mol": "0.00000321", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.78", "silicos-it_solubility_mg": "0.00701", "silicos-it_solubility_mol": "0.0000166", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.75", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.08", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.002", "SASA": "701.241", "FOSA": "343.27", "FISA": "150.97", "PISA": "169.78", "WPSA": "37.207", "volume": "1267.49", "donorHB": "1", "accptHB": "11", "dip_2_V": "0.019741", "ACxDN_5_SA": "0.0156865", "glob": "0.807721", "QPpolrz": "41.698", "QPlogPC16": "12.767", "QPlogPoct": "21.478", "QPlogPw": "14.357", "QPlogPo_w": "1.899", "QPlogS": "-3.935", "CIQPlogS": "-4.032", "QPlogHERG": "-5.453", "QPPCaco": "366.587", "QPlogBB": "-1.31", "QPPMDCK": "267.36", "QPlogKp": "-3.032", "IP_eV": "9.395", "EA_eV": "1.14", "metab": "3", "QPlogKhsa": "-0.446", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "83.959", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "5", "Jm": "0.04570193" }, { "gkdb_id": "GKA1-26", "pdb_name": "GKA1-26", "ec50_2.5": "", "ec50_5": "6.6", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Maximal activation of GK @ 5nM of Glc= 3.3", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2005", "companyinstitution": "OSI Pharmaceuticals (USA); Prosidion Limited (UK)", "primaryreference": "Castelhano, A. L. et al. Glucokinase-activating ureas. Bioorganic Med. Chem. Lett. (2005) ", "doi": "doi:10.1016\/j.bmcl.2004.12.083", "indexval": "39", "pubchem_id": "44389937", "chembl_id": "CHEMBL178392", "zinc_id": "ZINC000028130568", "bindingdb id": "BDBM50161688", "iupac name": "3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylsulfonylphenyl)-1-(thiophen-2-ylmethyl)urea", "smiles": "O=C(N(c1ccc(cc1)S(=O)(=O)C)Cc1cccs1)Nc1ncc(s1)Cl", "inchi": "InChI=1S\/C16H14ClN3O3S3\/c1-26(22,23)13-6-4-11(5-7-13)20(10-12-3-2-8-24-12)16(21)19-15-18-9-14(17)25-15\/h2-9H,10H2,1H3,(H,18,19,21)", "inchi-key": "MGLWWYZPJXNNMY-UHFFFAOYSA-N", "molecularformula": "C16H14ClN3O3S3", "molecularweight": "427.95", "heavyatoms": "26", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.12", "rotatablebonds": "7", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "106.2", "tpsa": "144.2", "ilogp": "2.79", "xlogp3": "3.44", "wlogp": "5.24", "mlogp": "2.52", "silicos-it_logp": "3.91", "consensus_logp": "3.58", "esol_logs": "-4.65", "esol_solubility_mg": "0.0095", "esol_solubility_mol": "0.0000222", "esol_class": "Moderately soluble", "ali_logs": "-6.15", "ali_solubility_mg": "0.000303", "ali_solubility_mol": "0.000000708", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.16", "silicos-it_solubility_mg": "0.000293", "silicos-it_solubility_mol": "0.000000685", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.47", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.1", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "0", "dipole": "4.017", "SASA": "671.122", "FOSA": "115.53", "FISA": "122.43", "PISA": "277.95", "WPSA": "155.19", "volume": "1179.42", "donorHB": "1", "accptHB": "7.5", "dip_2_V": "0.013680", "ACxDN_5_SA": "0.0111753", "glob": "0.804410", "QPpolrz": "40.491", "QPlogPC16": "13.329", "QPlogPoct": "19.729", "QPlogPw": "13.26", "QPlogPo_w": "2.978", "QPlogS": "-4.96", "CIQPlogS": "-5.224", "QPlogHERG": "-4.648", "QPPCaco": "483.505", "QPlogBB": "-0.618", "QPPMDCK": "2323.04", "QPlogKp": "-2.317", "IP_eV": "9.274", "EA_eV": "1.196", "metab": "3", "QPlogKhsa": "-0.198", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "92.426", "SAfluorine": "0", "SAamideO": "18.906", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "0", "Jm": "0.02262079" }, { "gkdb_id": "GKA12-7", "pdb_name": "GKA12-7", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (\u03bcM) @6.5 mM Glucose\n= 0.56", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Pyridones as glucokinase activators: Identification of a unique metabolic liability of the 4-sulfonyl-2-pyridone heterocycle. Bioorganic Med. Chem. Lett. 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L. et al. Glucokinase-activating ureas. Bioorganic Med. Chem. Lett. 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L. et al. Glucokinase-activating ureas. Bioorganic Med. Chem. Lett. 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L. et al. Glucokinase-activating ureas. Bioorganic Med. Chem. Lett. (2005) ", "doi": "doi:10.1016\/j.bmcl.2004.12.083", "indexval": "42", "pubchem_id": "44389875", "chembl_id": "CHEMBL180600", "zinc_id": "ZINC000028135843", "bindingdb id": "BDBM50161671", "iupac name": "3-(5-bromo-1,3-thiazol-2-yl)-1-(4-methylsulfonylphenyl)-1-(1,3-thiazol-2-ylmethyl)urea", "smiles": "O=C(N(c1ccc(cc1)S(=O)(=O)C)Cc1nccs1)Nc1ncc(s1)Br", "inchi": "InChI=1S\/C15H13BrN4O3S3\/c1-26(22,23)11-4-2-10(3-5-11)20(9-13-17-6-7-24-13)15(21)19-14-18-8-12(16)25-14\/h2-8H,9H2,1H3,(H,18,19,21)", "inchi-key": "TWVQYQAHUUFQOU-UHFFFAOYSA-N", "molecularformula": "C15H13BrN4O3S3", "molecularweight": "473.39", "heavyatoms": "26", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.13", "rotatablebonds": "7", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "106.69", "tpsa": "157.1", "ilogp": "2.37", "xlogp3": "2.86", "wlogp": "4.74", "mlogp": "1.6", "silicos-it_logp": "3.41", "consensus_logp": "3", "esol_logs": "-4.57", "esol_solubility_mg": "0.0127", "esol_solubility_mol": "0.0000269", "esol_class": "Moderately soluble", "ali_logs": "-5.82", "ali_solubility_mg": "0.000719", "ali_solubility_mol": "0.00000152", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.98", "silicos-it_solubility_mg": "0.000493", "silicos-it_solubility_mol": "0.00000104", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.16", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.22", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-1", "dipole": "4.965", "SASA": "672.804", "FOSA": "116.84", "FISA": "136.18", "PISA": "257.85", "WPSA": "161.91", "volume": "1177.94", "donorHB": "1", "accptHB": "9", "dip_2_V": "0.020928", "ACxDN_5_SA": "0.0133768", "glob": "0.801727", "QPpolrz": "40.24", "QPlogPC16": "13.32", "QPlogPoct": "20.608", "QPlogPw": "14.707", "QPlogPo_w": "2.242", "QPlogS": "-4.453", "CIQPlogS": "-5.53", "QPlogHERG": "-4.596", "QPPCaco": "357.531", "QPlogBB": "-0.753", "QPPMDCK": "1827.88", "QPlogKp": "-2.641", "IP_eV": "9.457", "EA_eV": "1.408", "metab": "3", "QPlogKhsa": "-0.508", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "85.773", "SAfluorine": "0", "SAamideO": "18.994", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "0", "Jm": "0.03812112" }, { "gkdb_id": "GKA1-3", "pdb_name": "GKA1-3", "ec50_2.5": "", "ec50_5": "16", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Maximal activation of GK @ 5nM of Glc= 4.7", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2005", "companyinstitution": "OSI Pharmaceuticals (USA); Prosidion Limited (UK)", "primaryreference": "Castelhano, A. L. et al. Glucokinase-activating ureas. Bioorganic Med. Chem. Lett. 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L. et al. Glucokinase-activating ureas. Bioorganic Med. Chem. Lett. 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The design and optimization of a series of 2-(pyridin-2-yl)-1H-benzimidazole compounds as allosteric glucokinase activators. Bioorganic Med. Chem. 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The design and optimization of a series of 2-(pyridin-2-yl)-1H-benzimidazole compounds as allosteric glucokinase activators. Bioorganic Med. Chem. 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The design and optimization of a series of 2-(pyridin-2-yl)-1H-benzimidazole compounds as allosteric glucokinase activators. Bioorganic Med. Chem. 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The design and optimization of a series of 2-(pyridin-2-yl)-1H-benzimidazole compounds as allosteric glucokinase activators. Bioorganic Med. Chem. 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The design and optimization of a series of 2-(pyridin-2-yl)-1H-benzimidazole compounds as allosteric glucokinase activators. Bioorganic Med. Chem. 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The design and optimization of a series of 2-(pyridin-2-yl)-1H-benzimidazole compounds as allosteric glucokinase activators. Bioorganic Med. Chem. 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The design and optimization of a series of 2-(pyridin-2-yl)-1H-benzimidazole compounds as allosteric glucokinase activators. Bioorganic Med. Chem. 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The design and optimization of a series of 2-(pyridin-2-yl)-1H-benzimidazole compounds as allosteric glucokinase activators. Bioorganic Med. Chem. 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The design and optimization of a series of 2-(pyridin-2-yl)-1H-benzimidazole compounds as allosteric glucokinase activators. Bioorganic Med. Chem. 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The design and optimization of a series of 2-(pyridin-2-yl)-1H-benzimidazole compounds as allosteric glucokinase activators. Bioorganic Med. Chem. 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The design and optimization of a series of 2-(pyridin-2-yl)-1H-benzimidazole compounds as allosteric glucokinase activators. Bioorganic Med. Chem. 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The design and optimization of a series of 2-(pyridin-2-yl)-1H-benzimidazole compounds as allosteric glucokinase activators. Bioorganic Med. Chem. (2009)", "doi": "doi:10.1016\/j.bmc.2009.05.037", "indexval": "322", "pubchem_id": "46226664", "chembl_id": "CHEMBL595353", "zinc_id": "ZINC000045340357", "bindingdb id": "BDBM50304387", "iupac name": "5-(4-ethylsulfonylphenoxy)-6-[(1-methyltetrazol-5-yl)methyl]-2-pyridin-2-yl-1H-benzimidazole", "smiles": "CCS(=O)(=O)c1ccc(cc1)Oc1cc2nc([nH]c2cc1Cc1nnnn1C)c1ccccn1", "inchi": "InChI=1S\/C23H21N7O3S\/c1-3-34(31,32)17-9-7-16(8-10-17)33-21-14-20-19(12-15(21)13-22-27-28-29-30(22)2)25-23(26-20)18-6-4-5-11-24-18\/h4-12,14H,3,13H2,1-2H3,(H,25,26)", "inchi-key": "QMPWZGRVHHAAIP-UHFFFAOYSA-N", "molecularformula": "C23H21N7O3S", "molecularweight": "475.52", "heavyatoms": "34", "aromaticheavyatoms": "26", "stereocentres": "0", "fractioncsp3": "0.17", "rotatablebonds": "7", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "125.83", "tpsa": "136.9", "ilogp": "2.82", "xlogp3": "2.85", "wlogp": "4.41", "mlogp": "2.59", "silicos-it_logp": "2.94", "consensus_logp": "3.12", "esol_logs": "-4.69", "esol_solubility_mg": "0.00976", "esol_solubility_mol": "0.0000205", "esol_class": "Moderately soluble", "ali_logs": "-5.38", "ali_solubility_mg": "0.00196", "ali_solubility_mol": "0.00000413", "ali_class": "Moderately soluble", "silicos-it_logsw": "-8.46", "silicos-it_solubility_mg": "0.00000166", "silicos-it_solubility_mol": "3.50E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.18", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.46", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "Yes", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.145", "SASA": "785.049", "FOSA": "205.01", "FISA": "219.80", "PISA": "359.00", "WPSA": "1.231", "volume": "1399.20", "donorHB": "1", "accptHB": "10", "dip_2_V": "0.026987", "ACxDN_5_SA": "0.0127381", "glob": "0.770647", "QPpolrz": "49.418", "QPlogPC16": "15.717", "QPlogPoct": "24.112", "QPlogPw": "15.537", "QPlogPo_w": "2.723", "QPlogS": "-5.758", "CIQPlogS": "-6.402", "QPlogHERG": "-6.955", "QPPCaco": "81.569", "QPlogBB": "-2.263", "QPPMDCK": "33.464", "QPlogKp": "-3.73", "IP_eV": "8.928", "EA_eV": "0.896", "metab": "2", "QPlogKhsa": "0.118", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "77.099", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "26", "noncon": "0", "Jm": "0.00015464" }, { "gkdb_id": "GKA1-4", "pdb_name": "GKA1-4", "ec50_2.5": "", "ec50_5": "34.2", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Maximal activation of GK @ 5nM of Glc= 2.4", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2005", "companyinstitution": "OSI Pharmaceuticals (USA); Prosidion Limited (UK)", "primaryreference": "Castelhano, A. L. et al. Glucokinase-activating ureas. Bioorganic Med. Chem. Lett. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. (2009)", "doi": "doi:10.1016\/j.bmc.2009.08.045", "indexval": "329", "pubchem_id": "44263461", "chembl_id": "CHEMBL611354", "zinc_id": "ZINC000045394259", "bindingdb id": "BDBM34078", "iupac name": "3-amino-N-[2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]benzamide", "smiles": "Nc1cccc(c1)C(=O)Nc1cc(Sc2nccn2C)c(cc1N)F", "inchi": "InChI=1S\/C17H16FN5OS\/c1-23-6-5-21-17(23)25-15-9-14(13(20)8-12(15)18)22-16(24)10-3-2-4-11(19)7-10\/h2-9H,19-20H2,1H3,(H,22,24)", "inchi-key": "QSTXXGGNWWTITD-UHFFFAOYSA-N", "molecularformula": "C17H16FN5OS", "molecularweight": "357.41", "heavyatoms": "25", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.06", "rotatablebonds": "5", "h-bondacceptors": "3", "h-bonddonors": "3", "molarrefractivity": "97.03", "tpsa": "124.2", "ilogp": "2.01", "xlogp3": "1.99", "wlogp": "3.37", "mlogp": "1.93", "silicos-it_logp": "1.68", "consensus_logp": "2.2", "esol_logs": "-3.48", "esol_solubility_mg": "0.118", "esol_solubility_mol": "0.000329", "esol_class": "Soluble", "ali_logs": "-4.23", "ali_solubility_mg": "0.0213", "ali_solubility_mol": "0.0000595", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.46", "silicos-it_solubility_mg": "0.00124", "silicos-it_solubility_mol": "0.00000348", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.07", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "2.59", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.914", "SASA": "621.653", "FOSA": "72.137", "FISA": "171.35", "PISA": "310.71", "WPSA": "67.446", "volume": "1079.74", "donorHB": "4", "accptHB": "6", "dip_2_V": "0.110315", "ACxDN_5_SA": "0.0193034", "glob": "0.818774", "QPpolrz": "36.172", "QPlogPC16": "12.539", "QPlogPoct": "22.952", "QPlogPw": "14.963", "QPlogPo_w": "2.509", "QPlogS": "-4.496", "CIQPlogS": "-4.898", "QPlogHERG": "-5.946", "QPPCaco": "234.918", "QPlogBB": "-1.337", "QPPMDCK": "242.021", "QPlogKp": "-3.007", "IP_eV": "8.569", "EA_eV": "0.438", "metab": "3", "QPlogKhsa": "-0.009", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "84.072", "SAfluorine": "33.984", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.01121653" }, { "gkdb_id": "GKA14-13g", "pdb_name": "GKA14-13g", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @ 10 \u03bcM\n=1.01", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. (2009)", "doi": "doi:10.1016\/j.bmc.2009.08.045", "indexval": "331", "pubchem_id": "44263463", "chembl_id": "CHEMBL239692", "zinc_id": "ZINC000028871967", "bindingdb id": "BDBM34080", "iupac name": "2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]benzamide", "smiles": "O=C(c1cc(Sc2nccn2C)c(cc1N)F)Nc1cccc(c1)C(F)(F)F", "inchi": "InChI=1S\/C18H14F4N4OS\/c1-26-6-5-24-17(26)28-15-8-12(14(23)9-13(15)19)16(27)25-11-4-2-3-10(7-11)18(20,21)22\/h2-9H,23H2,1H3,(H,25,27)", "inchi-key": "CZZSDGPOOCLEEH-UHFFFAOYSA-N", "molecularformula": "C18H14F4N4OS", "molecularweight": "410.39", "heavyatoms": "28", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.11", "rotatablebonds": "6", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "97.63", "tpsa": "98.24", "ilogp": "2.51", "xlogp3": "4.11", "wlogp": "5.95", "mlogp": "3.32", "silicos-it_logp": "3.47", "consensus_logp": "3.87", "esol_logs": "-5.03", "esol_solubility_mg": "0.00386", "esol_solubility_mol": "0.0000094", "esol_class": "Moderately soluble", "ali_logs": "-5.88", "ali_solubility_mg": "0.000542", "ali_solubility_mol": "0.00000132", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.66", "silicos-it_solubility_mg": "0.0000894", "silicos-it_solubility_mol": "0.000000218", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.89", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "2.66", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "5.899", "SASA": "647.164", "FOSA": "71.051", "FISA": "97.888", "PISA": "294.70", "WPSA": "183.51", "volume": "1134.41", "donorHB": "2", "accptHB": "4", "dip_2_V": "0.030672", "ACxDN_5_SA": "0.008741", "glob": "0.812825", "QPpolrz": "38.849", "QPlogPC16": "11.23", "QPlogPoct": "19.02", "QPlogPw": "9.778", "QPlogPo_w": "4.904", "QPlogS": "-6.443", "CIQPlogS": "-6.878", "QPlogHERG": "-5.966", "QPPCaco": "1168.5", "QPlogBB": "-0.275", "QPPMDCK": "5925.92", "QPlogKp": "-1.805", "IP_eV": "8.738", "EA_eV": "0.749", "metab": "3", "QPlogKhsa": "0.638", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "150.055", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00231621" }, { "gkdb_id": "GKA14-13i", "pdb_name": "GKA14-13i", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @ 10 \u03bcM\n=1.15", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. (2009)", "doi": "doi:10.1016\/j.bmc.2009.08.045", "indexval": "332", "pubchem_id": "44263464", "chembl_id": "CHEMBL603214", "zinc_id": "ZINC000045385758", "bindingdb id": "BDBM34081", "iupac name": "2-amino-4-fluoro-5-(1,3-thiazol-2-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]benzamide", "smiles": "O=C(c1cc(Sc2nccs2)c(cc1N)F)Nc1cccc(c1)C(F)(F)F", "inchi": "InChI=1S\/C17H11F4N3OS2\/c18-12-8-13(22)11(7-14(12)27-16-23-4-5-26-16)15(25)24-10-3-1-2-9(6-10)17(19,20)21\/h1-8H,22H2,(H,24,25)", "inchi-key": "UOIVGVJLRGHARL-UHFFFAOYSA-N", "molecularformula": "C17H11F4N3OS2", "molecularweight": "413.41", "heavyatoms": "27", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.06", "rotatablebonds": "6", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "96.26", "tpsa": "121.5", "ilogp": "2.7", "xlogp3": "5.05", "wlogp": "6.68", "mlogp": "3.52", "silicos-it_logp": "5.12", "consensus_logp": "4.61", "esol_logs": "-5.65", "esol_solubility_mg": "0.000916", "esol_solubility_mol": "0.00000222", "esol_class": "Moderately soluble", "ali_logs": "-7.34", "ali_solubility_mg": "0.0000187", "ali_solubility_mol": "4.53E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.16", "silicos-it_solubility_mg": "0.0000289", "silicos-it_solubility_mol": "6.98E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.24", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "2.79", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "2.652", "SASA": "636.269", "FOSA": "1.019", "FISA": "98.324", "PISA": "306.62", "WPSA": "230.30", "volume": "1098.05", "donorHB": "2", "accptHB": "4", "dip_2_V": "0.006407", "ACxDN_5_SA": "0.0088907", "glob": "0.808982", "QPpolrz": "37.508", "QPlogPC16": "11.3", "QPlogPoct": "18.447", "QPlogPw": "9.852", "QPlogPo_w": "4.863", "QPlogS": "-6.455", "CIQPlogS": "-6.94", "QPlogHERG": "-6.085", "QPPCaco": "1157.43", "QPlogBB": "-0.174", "QPPMDCK": "10000", "QPlogKp": "-1.771", "IP_eV": "8.855", "EA_eV": "1.281", "metab": "4", "QPlogKhsa": "0.539", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "149.495", "SAamideO": "0", "NandO": "4", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00245170" }, { "gkdb_id": "GKA14-13j", "pdb_name": "GKA14-13j", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @ 10 \u03bcM\n=0.89", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. (2009)", "doi": "doi:10.1016\/j.bmc.2009.08.045", "indexval": "333", "pubchem_id": "44263465", "chembl_id": "CHEMBL595524", "zinc_id": "ZINC000045349137", "bindingdb id": "BDBM34082", "iupac name": "2-amino-4-fluoro-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]benzamide", "smiles": "Cc1csc(n1)Sc1cc(C(=O)Nc2cccc(c2)C(F)(F)F)c(cc1F)N", "inchi": "InChI=1S\/C18H13F4N3OS2\/c1-9-8-27-17(24-9)28-15-6-12(14(23)7-13(15)19)16(26)25-11-4-2-3-10(5-11)18(20,21)22\/h2-8H,23H2,1H3,(H,25,26)", "inchi-key": "USQFJNMFKWYQHU-UHFFFAOYSA-N", "molecularformula": "C18H13F4N3OS2", "molecularweight": "427.44", "heavyatoms": "28", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.11", "rotatablebonds": "6", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "101.22", "tpsa": "121.5", "ilogp": "2.97", "xlogp3": "5.45", "wlogp": "6.98", "mlogp": "3.75", "silicos-it_logp": "5.64", "consensus_logp": "4.96", "esol_logs": "-5.98", "esol_solubility_mg": "0.000451", "esol_solubility_mol": "0.00000105", "esol_class": "Moderately soluble", "ali_logs": "-7.76", "ali_solubility_mg": "0.00000744", "ali_solubility_mol": "1.74E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.53", "silicos-it_solubility_mg": "0.0000126", "silicos-it_solubility_mol": "2.94E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.04", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "2.97", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "2.622", "SASA": "670.272", "FOSA": "93.035", "FISA": "92.509", "PISA": "254.93", "WPSA": "229.79", "volume": "1160.30", "donorHB": "2", "accptHB": "4", "dip_2_V": "0.005925", "ACxDN_5_SA": "0.0084396", "glob": "0.796701", "QPpolrz": "39.506", "QPlogPC16": "11.516", "QPlogPoct": "18.99", "QPlogPw": "9.542", "QPlogPo_w": "5.226", "QPlogS": "-7.053", "CIQPlogS": "-7.226", "QPlogHERG": "-6.037", "QPPCaco": "1314.11", "QPlogBB": "-0.146", "QPPMDCK": "10000", "QPlogKp": "-1.846", "IP_eV": "8.842", "EA_eV": "1.221", "metab": "5", "QPlogKhsa": "0.7", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "148.983", "SAamideO": "0", "NandO": "4", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00053951" }, { "gkdb_id": "GKA14-13k", "pdb_name": "GKA14-13k", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @ 10 \u03bcM\n=1.14", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. (2009)", "doi": "doi:10.1016\/j.bmc.2009.08.045", "indexval": "336", "pubchem_id": "44263468", "chembl_id": "CHEMBL593212", "zinc_id": "ZINC000002384643", "bindingdb id": "BDBM34085", "iupac name": "2-amino-N-(3-cyanophenyl)-4-fluoro-5-(1,3-thiazol-2-ylsulfanyl)benzamide", "smiles": "N#Cc1cccc(c1)NC(=O)c1cc(Sc2nccs2)c(cc1N)F", "inchi": "InChI=1S\/C17H11FN4OS2\/c18-13-8-14(20)12(7-15(13)25-17-21-4-5-24-17)16(23)22-11-3-1-2-10(6-11)9-19\/h1-8H,20H2,(H,22,23)", "inchi-key": "GOESVORNUJNWLR-UHFFFAOYSA-N", "molecularformula": "C17H11FN4OS2", "molecularweight": "370.42", "heavyatoms": "25", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0", "rotatablebonds": "5", "h-bondacceptors": "4", "h-bonddonors": "2", "molarrefractivity": "95.97", "tpsa": "145.3", "ilogp": "2.36", "xlogp3": "3.88", "wlogp": "4.38", "mlogp": "2", "silicos-it_logp": "4.08", "consensus_logp": "3.34", "esol_logs": "-4.75", "esol_solubility_mg": "0.00652", "esol_solubility_mol": "0.0000176", "esol_class": "Moderately soluble", "ali_logs": "-6.63", "ali_solubility_mg": "0.0000869", "ali_solubility_mol": "0.000000235", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.39", "silicos-it_solubility_mg": "0.00015", "silicos-it_solubility_mol": "0.000000406", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.8", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "2.7", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.432", "SASA": "623.922", "FOSA": "0", "FISA": "172.03", "PISA": "337.65", "WPSA": "114.23", "volume": "1067.60", "donorHB": "2", "accptHB": "5.5", "dip_2_V": "0.018396", "ACxDN_5_SA": "0.0124666", "glob": "0.809671", "QPpolrz": "35.944", "QPlogPC16": "12.492", "QPlogPoct": "18.676", "QPlogPw": "11.751", "QPlogPo_w": "3.175", "QPlogS": "-6.125", "CIQPlogS": "-6.51", "QPlogHERG": "-6.222", "QPPCaco": "231.472", "QPlogBB": "-1.267", "QPPMDCK": "429.738", "QPlogKp": "-2.925", "IP_eV": "8.891", "EA_eV": "1.307", "metab": "3", "QPlogKhsa": "0.162", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "87.858", "SAfluorine": "33.423", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00033061" }, { "gkdb_id": "GKA14-13n", "pdb_name": "GKA14-13n", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @ 10 \u03bcM\n=0.99", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. (2009)", "doi": "doi:10.1016\/j.bmc.2009.08.045", "indexval": "337", "pubchem_id": "44263469", "chembl_id": "CHEMBL609292", "zinc_id": "ZINC000002384643", "bindingdb id": "BDBM34086", "iupac name": "2-amino-N-(3-cyanophenyl)-4-fluoro-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzamide", "smiles": "N#Cc1cccc(c1)NC(=O)c1cc(Sc2scc(n2)C)c(cc1N)F", "inchi": "InChI=1S\/C18H13FN4OS2\/c1-10-9-25-18(22-10)26-16-6-13(15(21)7-14(16)19)17(24)23-12-4-2-3-11(5-12)8-20\/h2-7,9H,21H2,1H3,(H,23,24)", "inchi-key": "OAPPQZGLCLDLDY-UHFFFAOYSA-N", "molecularformula": "C18H13FN4OS2", "molecularweight": "384.45", "heavyatoms": "26", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.06", "rotatablebonds": "5", "h-bondacceptors": "4", "h-bonddonors": "2", "molarrefractivity": "100.94", "tpsa": "145.3", "ilogp": "2.58", "xlogp3": "4.28", "wlogp": "4.69", "mlogp": "2.23", "silicos-it_logp": "4.59", "consensus_logp": "3.67", "esol_logs": "-5.07", "esol_solubility_mg": "0.00324", "esol_solubility_mol": "0.00000844", "esol_class": "Moderately soluble", "ali_logs": "-7.04", "ali_solubility_mg": "0.0000347", "ali_solubility_mol": "9.02E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.77", "silicos-it_solubility_mg": "0.0000656", "silicos-it_solubility_mol": "0.000000171", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.61", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "2.88", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.493", "SASA": "657.925", "FOSA": "92.015", "FISA": "166.22", "PISA": "285.97", "WPSA": "113.71", "volume": "1129.86", "donorHB": "2", "accptHB": "5.5", "dip_2_V": "0.017863", "ACxDN_5_SA": "0.0118223", "glob": "0.797392", "QPpolrz": "37.941", "QPlogPC16": "12.707", "QPlogPoct": "19.218", "QPlogPw": "11.441", "QPlogPo_w": "3.531", "QPlogS": "-6.703", "CIQPlogS": "-6.789", "QPlogHERG": "-6.174", "QPPCaco": "262.808", "QPlogBB": "-1.262", "QPPMDCK": "489.777", "QPlogKp": "-2.999", "IP_eV": "8.878", "EA_eV": "1.246", "metab": "4", "QPlogKhsa": "0.315", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "90.926", "SAfluorine": "32.911", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "0", "Jm": "7.63526E-0" }, { "gkdb_id": "GKA14-13o", "pdb_name": "GKA14-13o", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @ 10 \u03bcM\n=1.20", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. (2009)", "doi": "doi:10.1016\/j.bmc.2009.08.045", "indexval": "338", "pubchem_id": "44263470", "chembl_id": "CHEMBL595297", "zinc_id": "ZINC000002384643", "bindingdb id": "BDBM34087", "iupac name": "2-amino-N-(3-cyanophenyl)-4-fluoro-5-(1,3,4-thiadiazol-2-ylsulfanyl)benzamide", "smiles": "N#Cc1cccc(c1)NC(=O)c1cc(Sc2nncs2)c(cc1N)F", "inchi": "InChI=1S\/C16H10FN5OS2\/c17-12-6-13(19)11(5-14(12)25-16-22-20-8-24-16)15(23)21-10-3-1-2-9(4-10)7-18\/h1-6,8H,19H2,(H,21,23)", "inchi-key": "IRBIWYIYRJRFAC-UHFFFAOYSA-N", "molecularformula": "C16H10FN5OS2", "molecularweight": "371.41", "heavyatoms": "25", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0", "rotatablebonds": "5", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "93.77", "tpsa": "158.2", "ilogp": "2.02", "xlogp3": "3.29", "wlogp": "3.77", "mlogp": "1.76", "silicos-it_logp": "3.53", "consensus_logp": "2.87", "esol_logs": "-4.39", "esol_solubility_mg": "0.0152", "esol_solubility_mol": "0.0000409", "esol_class": "Moderately soluble", "ali_logs": "-6.29", "ali_solubility_mg": "0.000191", "ali_solubility_mol": "0.000000515", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.02", "silicos-it_solubility_mg": "0.000356", "silicos-it_solubility_mol": "0.000000957", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.23", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "2.66", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.904", "SASA": "617.398", "FOSA": "0", "FISA": "210.71", "PISA": "291.47", "WPSA": "115.20", "volume": "1055.04", "donorHB": "2", "accptHB": "6", "dip_2_V": "0.022791", "ACxDN_5_SA": "0.0137436", "glob": "0.811796", "QPpolrz": "35", "QPlogPC16": "12.323", "QPlogPoct": "18.803", "QPlogPw": "12.177", "QPlogPo_w": "2.589", "QPlogS": "-5.871", "CIQPlogS": "-6.345", "QPlogHERG": "-5.967", "QPPCaco": "99.464", "QPlogBB": "-1.647", "QPPMDCK": "174.593", "QPlogKp": "-3.8", "IP_eV": "9.023", "EA_eV": "1.429", "metab": "3", "QPlogKhsa": "0.048", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "77.856", "SAfluorine": "33.435", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "0", "Jm": "7.91385E-0" }, { "gkdb_id": "GKA14-13p", "pdb_name": "GKA14-13p", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @ 10 \u03bcM\n=1.01", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. (2009)", "doi": "doi:10.1016\/j.bmc.2009.08.045", "indexval": "339", "pubchem_id": "44263471", "chembl_id": "CHEMBL595970", "zinc_id": "ZINC000002384643", "bindingdb id": "BDBM34088", "iupac name": "2-amino-N-(3-cyanophenyl)-5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-fluorobenzamide", "smiles": "N#Cc1cccc(c1)NC(=O)c1cc(Sc2nc(C)cc(n2)C)c(cc1N)F", "inchi": "InChI=1S\/C20H16FN5OS\/c1-11-6-12(2)25-20(24-11)28-18-8-15(17(23)9-16(18)21)19(27)26-14-5-3-4-13(7-14)10-22\/h3-9H,23H2,1-2H3,(H,26,27)", "inchi-key": "OCXIRHZYCXZHBH-UHFFFAOYSA-N", "molecularformula": "C20H16FN5OS", "molecularweight": "393.44", "heavyatoms": "28", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.1", "rotatablebonds": "5", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "105.82", "tpsa": "129.9", "ilogp": "1.93", "xlogp3": "3.93", "wlogp": "4.33", "mlogp": "2.25", "silicos-it_logp": "3.92", "consensus_logp": "3.27", "esol_logs": "-4.9", "esol_solubility_mg": "0.00494", "esol_solubility_mol": "0.0000126", "esol_class": "Moderately soluble", "ali_logs": "-6.36", "ali_solubility_mg": "0.000172", "ali_solubility_mol": "0.000000437", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.51", "silicos-it_solubility_mg": "0.0000123", "silicos-it_solubility_mol": "3.12E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.91", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "2.77", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "Yes", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.609", "SASA": "684.895", "FOSA": "168.20", "FISA": "172.15", "PISA": "271.67", "WPSA": "72.864", "volume": "1205.09", "donorHB": "2", "accptHB": "6", "dip_2_V": "0.048044", "ACxDN_5_SA": "0.0123892", "glob": "0.799629", "QPpolrz": "40.816", "QPlogPC16": "13.12", "QPlogPoct": "20.74", "QPlogPw": "11.928", "QPlogPo_w": "3.59", "QPlogS": "-6.83", "CIQPlogS": "-6.841", "QPlogHERG": "-6.07", "QPPCaco": "230.886", "QPlogBB": "-1.414", "QPPMDCK": "254.336", "QPlogKp": "-3.159", "IP_eV": "8.801", "EA_eV": "0.921", "metab": "4", "QPlogKhsa": "0.424", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "90.264", "SAfluorine": "30.691", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "0", "Jm": "4.03026E-0" }, { "gkdb_id": "GKA14-13q", "pdb_name": "GKA14-13q", "ec50_2.5": "", "ec50_5": "", "ec50_10": "2.13", "ec50_15": "", "othermodulationparameters": "GK fold activation @ 10 \u03bcM\n=2.04", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. Bioorganic Med. Chem. 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(USA)", "primaryreference": "Haynes, N. E. et al. Discovery, structure-activity relationships, pharmacokinetics, and efficacy of glucokinase activator (2 R)-3-cyclopentyl-2-(4-methanesulfonylphenyl)-N- thiazol-2-yl-propionamide (RO0281675). J. Med. Chem. (2010)", "doi": " doi:10.1021\/jm100039a", "indexval": "356", "pubchem_id": "12044462", "chembl_id": "", "zinc_id": "ZINC000049784224", "bindingdb id": "", "iupac name": "(2R)-N-carbamoyl-2-(3,4-dichlorophenyl)-4-methylpentanamide", "smiles": "CC(C[C@H](c1ccc(c(c1)Cl)Cl)C(=O)NC(=O)N)C", "inchi": "InChI=1S\/C13H16Cl2N2O2\/c1-7(2)5-9(12(18)17-13(16)19)8-3-4-10(14)11(15)6-8\/h3-4,6-7,9H,5H2,1-2H3,(H3,16,17,18,19)\/t9-\/m1\/s1", "inchi-key": "RXUBUMUJUSDVOE-SECBINFHSA-N", "molecularformula": "C13H16Cl2N2O2", "molecularweight": "303.18", "heavyatoms": "19", "aromaticheavyatoms": "6", "stereocentres": "1", "fractioncsp3": "0.38", "rotatablebonds": "6", "h-bondacceptors": "2", "h-bonddonors": "2", "molarrefractivity": "76.57", "tpsa": "72.19", "ilogp": "1.48", "xlogp3": "3.87", "wlogp": "3.32", "mlogp": "3.18", "silicos-it_logp": "2.92", "consensus_logp": "2.95", "esol_logs": "-4", "esol_solubility_mg": "0.0306", "esol_solubility_mol": "0.000101", "esol_class": "Soluble", "ali_logs": "-5.08", "ali_solubility_mg": "0.0025", "ali_solubility_mol": "0.00000826", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.48", "silicos-it_solubility_mg": "0.00995", "silicos-it_solubility_mol": "0.0000328", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-5.4", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "2.41", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-1", "dipole": "7.574", "SASA": "529.53", "FOSA": "167.42", "FISA": "153.13", "PISA": "78.99", "WPSA": "129.98", "volume": "903.414", "donorHB": "2", "accptHB": "2.5", "dip_2_V": "0.063498", "ACxDN_5_SA": "0.0066767", "glob": "0.853491", "QPpolrz": "28.187", "QPlogPC16": "9.58", "QPlogPoct": "14.705", "QPlogPw": "9.985", "QPlogPo_w": "2.571", "QPlogS": "-3.444", "CIQPlogS": "-3.945", "QPlogHERG": "-2.905", "QPPCaco": "172.324", "QPlogBB": "-0.76", "QPPMDCK": "818.862", "QPlogKp": "-3.679", "IP_eV": "9.548", "EA_eV": "0.507", "metab": "2", "QPlogKhsa": "0", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "82.024", "SAfluorine": "0", "SAamideO": "38.616", "NandO": "4", "RuleOfThree": "0", "in34": "0", "in56": "6", "noncon": "0", "Jm": "0.02280314" }, { "gkdb_id": "GKA15-16", "pdb_name": "GKA15-16", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "No activity (@30\u03bcM GKA)", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2010", "companyinstitution": "Hoffmann-La Roche Inc. 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(2010)", "doi": " doi:10.1021\/jm100039a", "indexval": "389", "pubchem_id": "46223342", "chembl_id": "CHEMBL1097655", "zinc_id": "ZINC000049114362", "bindingdb id": "", "iupac name": "1-[3-cyclopentyl-2-(3,4-dichlorophenyl)propanoyl]imidazolidin-2-one", "smiles": "O=C1NCCN1C(=O)C(c1ccc(c(c1)Cl)Cl)CC1CCCC1", "inchi": "InChI=1S\/C17H20Cl2N2O2\/c18-14-6-5-12(10-15(14)19)13(9-11-3-1-2-4-11)16(22)21-8-7-20-17(21)23\/h5-6,10-11,13H,1-4,7-9H2,(H,20,23)", "inchi-key": "FUMAWGCTIQYSIB-UHFFFAOYSA-N", "molecularformula": "C17H20Cl2N2O2", "molecularweight": "355.26", "heavyatoms": "23", "aromaticheavyatoms": "6", "stereocentres": "1", "fractioncsp3": "0.53", "rotatablebonds": "5", "h-bondacceptors": "2", "h-bonddonors": "1", "molarrefractivity": "99.59", "tpsa": "49.41", "ilogp": "3.28", "xlogp3": "4.55", "wlogp": "3.45", "mlogp": "3.75", "silicos-it_logp": "4.05", "consensus_logp": "3.82", "esol_logs": "-4.77", "esol_solubility_mg": "0.006", "esol_solubility_mol": "0.0000169", "esol_class": "Moderately soluble", "ali_logs": "-5.31", "ali_solubility_mg": "0.00174", "ali_solubility_mol": "0.00000489", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.25", "silicos-it_solubility_mg": "0.00198", "silicos-it_solubility_mol": "0.00000558", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.24", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "2.92", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "7.906", "SASA": "593.269", "FOSA": "306.42", "FISA": "75.141", "PISA": "81.72", "WPSA": "129.98", "volume": "1046.08", "donorHB": "0", "accptHB": "2.5", "dip_2_V": "0.059747", "ACxDN_5_SA": "0", "glob": "0.840024", "QPpolrz": "33.922", "QPlogPC16": "9.944", "QPlogPoct": "13.362", "QPlogPw": "3.84", "QPlogPo_w": "4.974", "QPlogS": "-6.066", "CIQPlogS": "-5.963", "QPlogHERG": "-4.51", "QPPCaco": "1920.14", "QPlogBB": "-0.069", "QPPMDCK": "5159.79", "QPlogKp": "-2.232", "IP_eV": "9.153", "EA_eV": "0.043", "metab": "1", "QPlogKhsa": "0.816", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "1", "in34": "0", "in56": "16", "noncon": "7", "Jm": "0.00178682" }, { "gkdb_id": "GKA15-17", "pdb_name": "GKA15-17", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "No activity (@30\u03bcM GKA)", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2010", "companyinstitution": "Hoffmann-La Roche Inc. (USA)", "primaryreference": "Haynes, N. E. et al. Discovery, structure-activity relationships, pharmacokinetics, and efficacy of glucokinase activator (2 R)-3-cyclopentyl-2-(4-methanesulfonylphenyl)-N- thiazol-2-yl-propionamide (RO0281675). J. Med. Chem. (2010)", "doi": " doi:10.1021\/jm100039a", "indexval": "390", "pubchem_id": "46223343", "chembl_id": "CHEMBL1097028", "zinc_id": "ZINC000049113958", "bindingdb id": "", "iupac name": "3-cyclopentyl-N-(diaminomethylidene)-2-(3,4-dichlorophenyl)propanamide", "smiles": "NC(=N)NC(=O)C(c1ccc(c(c1)Cl)Cl)CC1CCCC1", "inchi": "InChI=1S\/C15H19Cl2N3O\/c16-12-6-5-10(8-13(12)17)11(14(21)20-15(18)19)7-9-3-1-2-4-9\/h5-6,8-9,11H,1-4,7H2,(H4,18,19,20,21)", "inchi-key": "MSMYMLGXTCCCDG-UHFFFAOYSA-N", "molecularformula": "C15H19Cl2N3O", "molecularweight": "328.24", "heavyatoms": "21", "aromaticheavyatoms": "6", "stereocentres": "1", "fractioncsp3": "0.47", "rotatablebonds": "6", "h-bondacceptors": "2", "h-bonddonors": "3", "molarrefractivity": "87.07", "tpsa": "78.97", "ilogp": "2.42", "xlogp3": "4.83", "wlogp": "3.67", "mlogp": "3.28", "silicos-it_logp": "3.48", "consensus_logp": "3.54", "esol_logs": "-4.73", "esol_solubility_mg": "0.00606", "esol_solubility_mol": "0.0000185", "esol_class": "Moderately soluble", "ali_logs": "-6.22", "ali_solubility_mg": "0.000197", "ali_solubility_mol": "0.0000006", "ali_class": "Poorly soluble", "silicos-it_logsw": "-4.95", "silicos-it_solubility_mg": "0.00369", "silicos-it_solubility_mol": "0.0000112", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-4.87", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "1", "synthetic_accessibility": "2.84", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "1", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "8.056", "SASA": "578.017", "FOSA": "203.89", "FISA": "148.35", "PISA": "95.79", "WPSA": "129.98", "volume": "998.836", "donorHB": "2", "accptHB": "0.5", "dip_2_V": "0.064972", "ACxDN_5_SA": "0.0012233", "glob": "0.836027", "QPpolrz": "31.524", "QPlogPC16": "10.546", "QPlogPoct": "14.749", "QPlogPw": "5.135", "QPlogPo_w": "4.604", "QPlogS": "-5.98", "CIQPlogS": "-5.788", "QPlogHERG": "-4.642", "QPPCaco": "388.18", "QPlogBB": "-0.834", "QPPMDCK": "916.592", "QPlogKp": "-5.499", "IP_eV": "9.302", "EA_eV": "0.228", "metab": "2", "QPlogKhsa": "0.855", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "1", "in34": "0", "in56": "11", "noncon": "5", "Jm": "1.08861E-0" }, { "gkdb_id": "GKA15-18", "pdb_name": "GKA15-18", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "No activity (@30\u03bcM GKA)", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2010", "companyinstitution": "Hoffmann-La Roche Inc. (USA)", "primaryreference": "Haynes, N. E. et al. Discovery, structure-activity relationships, pharmacokinetics, and efficacy of glucokinase activator (2 R)-3-cyclopentyl-2-(4-methanesulfonylphenyl)-N- thiazol-2-yl-propionamide (RO0281675). J. Med. Chem. 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(USA)", "primaryreference": "Haynes, N. E. et al. Discovery, structure-activity relationships, pharmacokinetics, and efficacy of glucokinase activator (2 R)-3-cyclopentyl-2-(4-methanesulfonylphenyl)-N- thiazol-2-yl-propionamide (RO0281675). J. Med. Chem. 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(USA)", "primaryreference": "Haynes, N. E. et al. Discovery, structure-activity relationships, pharmacokinetics, and efficacy of glucokinase activator (2 R)-3-cyclopentyl-2-(4-methanesulfonylphenyl)-N- thiazol-2-yl-propionamide (RO0281675). J. Med. Chem. (2010)", "doi": " doi:10.1021\/jm100039a", "indexval": "359", "pubchem_id": "18626611", "chembl_id": "CHEMBL1099072", "zinc_id": "ZINC000049785363", "bindingdb id": "", "iupac name": "N-carbamoyl-3-cyclopentyl-2-(3,4-dichlorophenyl)propanamide", "smiles": "NC(=O)NC(=O)C(c1ccc(c(c1)Cl)Cl)CC1CCCC1", "inchi": "InChI=1S\/C15H18Cl2N2O2\/c16-12-6-5-10(8-13(12)17)11(14(20)19-15(18)21)7-9-3-1-2-4-9\/h5-6,8-9,11H,1-4,7H2,(H3,18,19,20,21)", "inchi-key": "UTSSQUFMGVEPGN-UHFFFAOYSA-N", "molecularformula": "C15H18Cl2N2O2", "molecularweight": "329.22", "heavyatoms": "21", "aromaticheavyatoms": "6", "stereocentres": "1", "fractioncsp3": "0.47", "rotatablebonds": "6", "h-bondacceptors": "2", "h-bonddonors": "2", "molarrefractivity": "84.07", "tpsa": "72.19", "ilogp": "2.32", "xlogp3": "4.74", "wlogp": "3.85", "mlogp": "3.28", "silicos-it_logp": "3.35", "consensus_logp": "3.51", "esol_logs": "-4.68", "esol_solubility_mg": "0.00683", "esol_solubility_mol": "0.0000208", "esol_class": "Moderately soluble", "ali_logs": "-5.99", "ali_solubility_mg": "0.00034", "ali_solubility_mol": "0.00000103", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.8", "silicos-it_solubility_mg": "0.00517", "silicos-it_solubility_mol": "0.0000157", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-4.94", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "2.66", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-1", "dipole": "7.534", "SASA": "564.157", "FOSA": "204.22", "FISA": "153.13", "PISA": "77.28", "WPSA": "129.52", "volume": "979.34", "donorHB": "2", "accptHB": "2.5", "dip_2_V": "0.057951", "ACxDN_5_SA": "0.0062669", "glob": "0.845383", "QPpolrz": "31.209", "QPlogPC16": "10.282", "QPlogPoct": "15.674", "QPlogPw": "10.057", "QPlogPo_w": "3.044", "QPlogS": "-4.057", "CIQPlogS": "-4.451", "QPlogHERG": "-3.028", "QPPCaco": "172.324", "QPlogBB": "-0.788", "QPPMDCK": "814.129", "QPlogKp": "-3.685", "IP_eV": "9.55", "EA_eV": "0.51", "metab": "2", "QPlogKhsa": "0.203", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "84.796", "SAfluorine": "0", "SAamideO": "38.616", "NandO": "4", "RuleOfThree": "0", "in34": "0", "in56": "11", "noncon": "5", "Jm": "0.0059503" }, { "gkdb_id": "GKA15-5d", "pdb_name": "GKA15-5d", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "1.5 fold activation of GK at conc.= 8.9 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2010", "companyinstitution": "Hoffmann-La Roche Inc. 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(2010)", "doi": " doi:10.1021\/jm100039a", "indexval": "375", "pubchem_id": "18626620", "chembl_id": "CHEMBL1097009", "zinc_id": "ZINC000049114860", "bindingdb id": "", "iupac name": "3-[[3-cyclopentyl-2-(3,4-dichlorophenyl)propanoyl]carbamoylamino]propanoic acid", "smiles": "O=C(NC(=O)C(c1ccc(c(c1)Cl)Cl)CC1CCCC1)NCCC(=O)O", "inchi": "InChI=1S\/C18H22Cl2N2O4\/c19-14-6-5-12(10-15(14)20)13(9-11-3-1-2-4-11)17(25)22-18(26)21-8-7-16(23)24\/h5-6,10-11,13H,1-4,7-9H2,(H,23,24)(H2,21,22,25,26)", "inchi-key": "LDFAKIOLAHFILH-UHFFFAOYSA-N", "molecularformula": "C18H22Cl2N2O4", "molecularweight": "401.28", "heavyatoms": "26", "aromaticheavyatoms": "6", "stereocentres": "1", "fractioncsp3": "0.5", "rotatablebonds": "10", "h-bondacceptors": "4", "h-bonddonors": "3", "molarrefractivity": "100.36", "tpsa": "95.5", "ilogp": "2.17", "xlogp3": "4.64", "wlogp": "3.96", "mlogp": "3.07", "silicos-it_logp": "3.57", "consensus_logp": "3.48", "esol_logs": "-4.76", "esol_solubility_mg": "0.00694", "esol_solubility_mol": "0.0000173", "esol_class": "Moderately soluble", "ali_logs": "-6.37", "ali_solubility_mg": "0.000171", "ali_solubility_mol": "0.000000425", "ali_class": "Poorly soluble", "silicos-it_logsw": "-5.34", "silicos-it_solubility_mg": "0.00181", "silicos-it_solubility_mol": "0.00000452", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.45", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.56", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.15", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "1", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "12.32", "SASA": "697.115", "FOSA": "290.11", "FISA": "199.31", "PISA": "77.712", "WPSA": "129.98", "volume": "1198.97", "donorHB": "2", "accptHB": "4.5", "dip_2_V": "0.126600", "ACxDN_5_SA": "0.009129", "glob": "0.782949", "QPpolrz": "38.076", "QPlogPC16": "12.738", "QPlogPoct": "20.045", "QPlogPw": "11.136", "QPlogPo_w": "3.828", "QPlogS": "-5.717", "CIQPlogS": "-5.179", "QPlogHERG": "-2.233", "QPPCaco": "19.731", "QPlogBB": "-1.707", "QPPMDCK": "79.377", "QPlogKp": "-4.247", "IP_eV": "9.412", "EA_eV": "0.394", "metab": "2", "QPlogKhsa": "0.141", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "72.542", "SAfluorine": "0", "SAamideO": "26.92", "NandO": "6", "RuleOfThree": "2", "in34": "0", "in56": "11", "noncon": "5", "Jm": "4.36338E-0" }, { "gkdb_id": "GKA15-5t", "pdb_name": "GKA15-5t", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "1.5 fold activation of GK at conc.= 3.2 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2010", "companyinstitution": "Hoffmann-La Roche Inc. 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(USA)", "primaryreference": "Haynes, N. E. et al. Discovery, structure-activity relationships, pharmacokinetics, and efficacy of glucokinase activator (2 R)-3-cyclopentyl-2-(4-methanesulfonylphenyl)-N- thiazol-2-yl-propionamide (RO0281675). J. Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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Design, synthesis, and pharmacological evaluation of N-(4-mono and 4,5-disubstituted thiazol-2-yl)-2-aryl-3-(tetrahydro-2H-pyran-4-yl)propanamides as glucokinase activators. Bioorganic Med. Chem. 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(USA)", "primaryreference": "Sidduri, A. et al. 2,3-Disubstituted acrylamides as potent glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "482", "pubchem_id": "33039817", "chembl_id": "CHEMBL1821906", "zinc_id": "ZINC000025768150", "bindingdb id": "", "iupac name": "N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2,5-dimethylfuran-3-carboxamide", "smiles": "Cc1cc(c(o1)C)C(=O)Nc1sc2c(n1)CCC2", "inchi": "InChI=1S\/C13H14N2O2S\/c1-7-6-9(8(2)17-7)12(16)15-13-14-10-4-3-5-11(10)18-13\/h6H,3-5H2,1-2H3,(H,14,15,16)", "inchi-key": "CUVZNBIXYJBRMT-UHFFFAOYSA-N", "molecularformula": "C13H14N2O2S", "molecularweight": "262.33", "heavyatoms": "18", "aromaticheavyatoms": "10", "stereocentres": "0", "fractioncsp3": "0.38", "rotatablebonds": "3", "h-bondacceptors": "3", "h-bonddonors": "1", "molarrefractivity": "71.15", "tpsa": "83.37", "ilogp": "2.41", "xlogp3": "2.71", "wlogp": "2.9", "mlogp": "1.37", "silicos-it_logp": "4.22", "consensus_logp": "2.72", "esol_logs": "-3.39", "esol_solubility_mg": "0.108", "esol_solubility_mol": "0.00041", "esol_class": "Soluble", "ali_logs": "-4.11", "ali_solubility_mg": "0.0202", "ali_solubility_mol": "0.0000769", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.63", "silicos-it_solubility_mg": "0.00611", "silicos-it_solubility_mol": "0.0000233", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.98", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "3.21", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "1", "dipole": "5.003", "SASA": "523.969", "FOSA": "346.59", "FISA": "56.53", "PISA": "70.465", "WPSA": "50.383", "volume": "865.472", "donorHB": "1", "accptHB": "4.5", "dip_2_V": "0.028924", "ACxDN_5_SA": "0.0085883", "glob": "0.838226", "QPpolrz": "27.871", "QPlogPC16": "7.603", "QPlogPoct": "12.87", "QPlogPw": "7.317", "QPlogPo_w": "2.715", "QPlogS": "-4.141", "CIQPlogS": "-3.356", "QPlogHERG": "-4.486", "QPPCaco": "2882.87", "QPlogBB": "0.03", "QPPMDCK": "2933.37", "QPlogKp": "-2.121", "IP_eV": "8.901", "EA_eV": "0.71", "metab": "6", "QPlogKhsa": "0.03", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "0", "in34": "0", "in56": "13", "noncon": "3", "Jm": "0.14342307" }, { "gkdb_id": "GKA18-12", "pdb_name": "GKA18-12", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 1.25 & @20mM Glc= 1.02", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "483", "pubchem_id": "56678883", "chembl_id": "CHEMBL1821907", "zinc_id": "ZINC000101747538", "bindingdb id": "", "iupac name": "2,5-dimethyl-N-(3-thia-5-azatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)furan-3-carboxamide", "smiles": "Cc1oc(c(c1)C(=O)Nc1nc2c(s1)C1CC2CC1)C", "inchi": "InChI=1S\/C15H16N2O2S\/c1-7-5-11(8(2)19-7)14(18)17-15-16-12-9-3-4-10(6-9)13(12)20-15\/h5,9-10H,3-4,6H2,1-2H3,(H,16,17,18)", "inchi-key": "CZAOVSUMBKHGCC-UHFFFAOYSA-N", "molecularformula": "C15H16N2O2S", "molecularweight": "288.36", "heavyatoms": "20", "aromaticheavyatoms": "10", "stereocentres": "2", "fractioncsp3": "0.47", "rotatablebonds": "3", "h-bondacceptors": "3", "h-bonddonors": "1", "molarrefractivity": "78.65", "tpsa": "83.37", "ilogp": "2.63", "xlogp3": "2.78", "wlogp": "3.78", "mlogp": "1.89", "silicos-it_logp": "4.29", "consensus_logp": "3.08", "esol_logs": "-3.55", "esol_solubility_mg": "0.081", "esol_solubility_mol": "0.000281", "esol_class": "Soluble", "ali_logs": "-4.19", "ali_solubility_mg": "0.0188", "ali_solubility_mol": "0.000065", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.71", "silicos-it_solubility_mg": "0.00557", "silicos-it_solubility_mol": "0.0000193", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.09", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "4.08", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "1", "dipole": "4.948", "SASA": "554.6", "FOSA": "386.31", "FISA": "56.102", "PISA": "62.909", "WPSA": "49.269", "volume": "932.085", "donorHB": "1", "accptHB": "4.5", "dip_2_V": "0.026270", "ACxDN_5_SA": "0.008114", "glob": "0.832062", "QPpolrz": "30.465", "QPlogPC16": "8.193", "QPlogPoct": "13.713", "QPlogPw": "7.337", "QPlogPo_w": "3.118", "QPlogS": "-4.669", "CIQPlogS": "-3.862", "QPlogHERG": "-4.549", "QPPCaco": "2909.92", "QPlogBB": "0.024", "QPPMDCK": "2921.79", "QPlogKp": "-2.14", "IP_eV": "8.897", "EA_eV": "0.692", "metab": "6", "QPlogKhsa": "0.202", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "0", "in34": "0", "in56": "15", "noncon": "5", "Jm": "0.04475095" }, { "gkdb_id": "GKA18-13", "pdb_name": "GKA18-13", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 2.12 & @20mM Glc= 1.06", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "484", "pubchem_id": "37911481", "chembl_id": "CHEMBL1821908", "zinc_id": "ZINC000030768311", "bindingdb id": "", "iupac name": "2,5-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide", "smiles": "Cc1sc(c(c1)C(=O)Nc1nc2c(s1)CCCC2)C", "inchi": "InChI=1S\/C14H16N2OS2\/c1-8-7-10(9(2)18-8)13(17)16-14-15-11-5-3-4-6-12(11)19-14\/h7H,3-6H2,1-2H3,(H,15,16,17)", "inchi-key": "LUPCUFVZJUITHO-UHFFFAOYSA-N", "molecularformula": "C14H16N2OS2", "molecularweight": "292.42", "heavyatoms": "19", "aromaticheavyatoms": "10", "stereocentres": "0", "fractioncsp3": "0.43", "rotatablebonds": "3", "h-bondacceptors": "2", "h-bonddonors": "1", "molarrefractivity": "81.57", "tpsa": "98.47", "ilogp": "2.81", "xlogp3": "3.68", "wlogp": "3.76", "mlogp": "2.49", "silicos-it_logp": "5.71", "consensus_logp": "3.69", "esol_logs": "-4.16", "esol_solubility_mg": "0.0201", "esol_solubility_mol": "0.0000687", "esol_class": "Moderately soluble", "ali_logs": "-5.44", "ali_solubility_mg": "0.00107", "ali_solubility_mol": "0.00000365", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.96", "silicos-it_solubility_mg": "0.00323", "silicos-it_solubility_mol": "0.000011", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.47", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.2", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "1", "dipole": "4.912", "SASA": "563.423", "FOSA": "365.58", "FISA": "50.142", "PISA": "60.264", "WPSA": "87.437", "volume": "944.928", "donorHB": "1", "accptHB": "4", "dip_2_V": "0.025531", "ACxDN_5_SA": "0.0070995", "glob": "0.826537", "QPpolrz": "30.953", "QPlogPC16": "8.515", "QPlogPoct": "13.744", "QPlogPw": "6.82", "QPlogPo_w": "3.584", "QPlogS": "-5.163", "CIQPlogS": "-4.137", "QPlogHERG": "-4.626", "QPPCaco": "3314.35", "QPlogBB": "0.168", "QPPMDCK": "5442.77", "QPlogKp": "-2.039", "IP_eV": "8.942", "EA_eV": "0.809", "metab": "6", "QPlogKhsa": "0.329", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "3", "RuleOfThree": "0", "in34": "0", "in56": "14", "noncon": "4", "Jm": "0.01834041" }, { "gkdb_id": "GKA18-14", "pdb_name": "GKA18-14", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 2.22 & @20mM Glc= 1.37", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "485", "pubchem_id": "33040188", "chembl_id": "CHEMBL1821909", "zinc_id": "ZINC000025768511", "bindingdb id": "", "iupac name": "N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2,5-dimethylthiophene-3-carboxamide", "smiles": "Cc1cc(c(s1)C)C(=O)Nc1sc2c(n1)CCC2", "inchi": "InChI=1S\/C13H14N2OS2\/c1-7-6-9(8(2)17-7)12(16)15-13-14-10-4-3-5-11(10)18-13\/h6H,3-5H2,1-2H3,(H,14,15,16)", "inchi-key": "BUSFCVAVCJBGQX-UHFFFAOYSA-N", "molecularformula": "C13H14N2OS2", "molecularweight": "278.39", "heavyatoms": "18", "aromaticheavyatoms": "10", "stereocentres": "0", "fractioncsp3": "0.38", "rotatablebonds": "3", "h-bondacceptors": "2", "h-bonddonors": "1", "molarrefractivity": "76.76", "tpsa": "98.47", "ilogp": "2.61", "xlogp3": "3.33", "wlogp": "3.37", "mlogp": "2.23", "silicos-it_logp": "5.47", "consensus_logp": "3.4", "esol_logs": "-3.88", "esol_solubility_mg": "0.0369", "esol_solubility_mol": "0.000133", "esol_class": "Soluble", "ali_logs": "-5.07", "ali_solubility_mg": "0.00234", "ali_solubility_mol": "0.00000842", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.68", "silicos-it_solubility_mg": "0.00578", "silicos-it_solubility_mol": "0.0000207", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.63", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "3.08", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "1", "dipole": "4.935", "SASA": "540.931", "FOSA": "334.37", "FISA": "53.954", "PISA": "61.54", "WPSA": "91.066", "volume": "895.764", "donorHB": "1", "accptHB": "4", "dip_2_V": "0.027191", "ACxDN_5_SA": "0.0073947", "glob": "0.830778", "QPpolrz": "28.998", "QPlogPC16": "8.09", "QPlogPoct": "13.127", "QPlogPw": "6.802", "QPlogPo_w": "3.265", "QPlogS": "-4.782", "CIQPlogS": "-3.861", "QPlogHERG": "-4.564", "QPPCaco": "3049.70", "QPlogBB": "0.145", "QPPMDCK": "5207.53", "QPlogKp": "-2.105", "IP_eV": "8.978", "EA_eV": "0.818", "metab": "6", "QPlogKhsa": "0.199", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "3", "RuleOfThree": "0", "in34": "0", "in56": "13", "noncon": "3", "Jm": "0.03607630" }, { "gkdb_id": "GKA18-15", "pdb_name": "GKA18-15", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 1.3 & @20mM Glc= 1.08", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "486", "pubchem_id": "56668691", "chembl_id": "CHEMBL1821910", "zinc_id": "ZINC000072179364", "bindingdb id": "", "iupac name": "N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-(hydroxymethyl)-2-methylfuran-3-carboxamide", "smiles": "OCc1cc(c(o1)C)C(=O)Nc1sc2c(n1)CCC2", "inchi": "InChI=1S\/C13H14N2O3S\/c1-7-9(5-8(6-16)18-7)12(17)15-13-14-10-3-2-4-11(10)19-13\/h5,16H,2-4,6H2,1H3,(H,14,15,17)", "inchi-key": "VQRTUJMIHWRPOZ-UHFFFAOYSA-N", "molecularformula": "C13H14N2O3S", "molecularweight": "278.33", "heavyatoms": "19", "aromaticheavyatoms": "10", "stereocentres": "0", "fractioncsp3": "0.38", "rotatablebonds": "4", "h-bondacceptors": "4", "h-bonddonors": "2", "molarrefractivity": "72.31", "tpsa": "103.6", "ilogp": "2.2", "xlogp3": "1.46", "wlogp": "1.94", "mlogp": "0.54", "silicos-it_logp": "3.61", "consensus_logp": "1.95", "esol_logs": "-2.61", "esol_solubility_mg": "0.682", "esol_solubility_mol": "0.00245", "esol_class": "Soluble", "ali_logs": "-3.24", "ali_solubility_mg": "0.159", "ali_solubility_mol": "0.000573", "ali_class": "Soluble", "silicos-it_logsw": "-4.07", "silicos-it_solubility_mg": "0.0236", "silicos-it_solubility_mol": "0.0000849", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-6.96", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "3.27", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "6.334", "SASA": "538.376", "FOSA": "307.86", "FISA": "111.94", "PISA": "68.185", "WPSA": "50.383", "volume": "889.664", "donorHB": "2", "accptHB": "6.2", "dip_2_V": "0.045095", "ACxDN_5_SA": "0.0162862", "glob": "0.830927", "QPpolrz": "27.533", "QPlogPC16": "8.424", "QPlogPoct": "15.53", "QPlogPw": "10.411", "QPlogPo_w": "1.7", "QPlogS": "-3.566", "CIQPlogS": "-3.054", "QPlogHERG": "-4.593", "QPPCaco": "859.723", "QPlogBB": "-0.635", "QPPMDCK": "793.231", "QPlogKp": "-2.958", "IP_eV": "8.903", "EA_eV": "0.706", "metab": "6", "QPlogKhsa": "-0.291", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "89.418", "SAfluorine": "0", "SAamideO": "0", "NandO": "5", "RuleOfThree": "0", "in34": "0", "in56": "13", "noncon": "3", "Jm": "0.08315699" }, { "gkdb_id": "GKA18-16", "pdb_name": "GKA18-16", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 1.92 & @20mM Glc= 1.41", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "487", "pubchem_id": "56675547", "chembl_id": "CHEMBL1821911", "zinc_id": "ZINC000072177384", "bindingdb id": "", "iupac name": "N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-(methoxymethyl)-2-methylfuran-3-carboxamide", "smiles": "COCc1cc(c(o1)C)C(=O)Nc1sc2c(n1)CCC2", "inchi": "InChI=1S\/C14H16N2O3S\/c1-8-10(6-9(19-8)7-18-2)13(17)16-14-15-11-4-3-5-12(11)20-14\/h6H,3-5,7H2,1-2H3,(H,15,16,17)", "inchi-key": "SZIRBMUDVGMJBO-UHFFFAOYSA-N", "molecularformula": "C14H16N2O3S", "molecularweight": "292.35", "heavyatoms": "20", "aromaticheavyatoms": "10", "stereocentres": "0", "fractioncsp3": "0.43", "rotatablebonds": "5", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "77.04", "tpsa": "92.6", "ilogp": "2.53", "xlogp3": "2", "wlogp": "2.59", "mlogp": "0.81", "silicos-it_logp": "4.12", "consensus_logp": "2.41", "esol_logs": "-2.95", "esol_solubility_mg": "0.326", "esol_solubility_mol": "0.00112", "esol_class": "Soluble", "ali_logs": "-3.57", "ali_solubility_mg": "0.0785", "ali_solubility_mol": "0.000268", "ali_class": "Soluble", "silicos-it_logsw": "-4.77", "silicos-it_solubility_mg": "0.00499", "silicos-it_solubility_mol": "0.0000171", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.66", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "3.39", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "5.544", "SASA": "567.912", "FOSA": "392.88", "FISA": "56.53", "PISA": "68.113", "WPSA": "50.383", "volume": "947.558", "donorHB": "1", "accptHB": "6.2", "dip_2_V": "0.032435", "ACxDN_5_SA": "0.0109172", "glob": "0.821525", "QPpolrz": "29.849", "QPlogPC16": "8.367", "QPlogPoct": "14.417", "QPlogPw": "8.641", "QPlogPo_w": "2.523", "QPlogS": "-3.991", "CIQPlogS": "-3.305", "QPlogHERG": "-4.745", "QPPCaco": "2882.87", "QPlogBB": "-0.112", "QPPMDCK": "2933.37", "QPlogKp": "-1.937", "IP_eV": "8.908", "EA_eV": "0.708", "metab": "7", "QPlogKhsa": "-0.171", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "13", "noncon": "3", "Jm": "0.34483942" }, { "gkdb_id": "GKA18-17", "pdb_name": "GKA18-17", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 1.98 & @20mM Glc= 1.51", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "488", "pubchem_id": "56661791", "chembl_id": "CHEMBL1821912", "zinc_id": "ZINC000072179365", "bindingdb id": "", "iupac name": "N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-(3-methoxypropyl)-2-methylfuran-3-carboxamide", "smiles": "COCCCc1cc(c(o1)C)C(=O)Nc1sc2c(n1)CCC2", "inchi": "InChI=1S\/C16H20N2O3S\/c1-10-12(9-11(21-10)5-4-8-20-2)15(19)18-16-17-13-6-3-7-14(13)22-16\/h9H,3-8H2,1-2H3,(H,17,18,19)", "inchi-key": "VQBSRHUQIVEUOV-UHFFFAOYSA-N", "molecularformula": "C16H20N2O3S", "molecularweight": "320.41", "heavyatoms": "22", "aromaticheavyatoms": "10", "stereocentres": "0", "fractioncsp3": "0.5", "rotatablebonds": "7", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "86.66", "tpsa": "92.6", "ilogp": "3.07", "xlogp3": "2.82", "wlogp": "3.17", "mlogp": "1.31", "silicos-it_logp": "4.88", "consensus_logp": "3.05", "esol_logs": "-3.48", "esol_solubility_mg": "0.107", "esol_solubility_mol": "0.000333", "esol_class": "Soluble", "ali_logs": "-4.42", "ali_solubility_mg": "0.0121", "ali_solubility_mol": "0.0000378", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.56", "silicos-it_solubility_mg": "0.000874", "silicos-it_solubility_mol": "0.00000273", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.25", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "3.54", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "5.236", "SASA": "629.414", "FOSA": "464.18", "FISA": "56.53", "PISA": "58.314", "WPSA": "50.383", "volume": "1059.44", "donorHB": "1", "accptHB": "6.2", "dip_2_V": "0.025876", "ACxDN_5_SA": "0.0098504", "glob": "0.798511", "QPpolrz": "32.949", "QPlogPC16": "9.399", "QPlogPoct": "15.265", "QPlogPw": "8.281", "QPlogPo_w": "3.194", "QPlogS": "-4.724", "CIQPlogS": "-3.855", "QPlogHERG": "-5.07", "QPPCaco": "2882.87", "QPlogBB": "-0.266", "QPPMDCK": "2933.37", "QPlogKp": "-1.78", "IP_eV": "8.89", "EA_eV": "0.696", "metab": "7", "QPlogKhsa": "0.023", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "13", "noncon": "3", "Jm": "0.10038914" }, { "gkdb_id": "GKA18-18", "pdb_name": "GKA18-18", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 2.07 & @20mM Glc= 1.44", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "489", "pubchem_id": "56668692", "chembl_id": "CHEMBL1821913", "zinc_id": "ZINC000072179370", "bindingdb id": "", "iupac name": "N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methyl-5-(3-oxobutyl)furan-3-carboxamide", "smiles": "CC(=O)CCc1cc(c(o1)C)C(=O)Nc1sc2c(n1)CCC2", "inchi": "InChI=1S\/C16H18N2O3S\/c1-9(19)6-7-11-8-12(10(2)21-11)15(20)18-16-17-13-4-3-5-14(13)22-16\/h8H,3-7H2,1-2H3,(H,17,18,20)", "inchi-key": "NUMSJXILJRNTNK-UHFFFAOYSA-N", "molecularformula": "C16H18N2O3S", "molecularweight": "318.39", "heavyatoms": "22", "aromaticheavyatoms": "10", "stereocentres": "0", "fractioncsp3": "0.44", "rotatablebonds": "6", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "85.77", "tpsa": "100.4", "ilogp": "2.63", "xlogp3": "2.26", "wlogp": "3.12", "mlogp": "1.23", "silicos-it_logp": "4.88", "consensus_logp": "2.82", "esol_logs": "-3.18", "esol_solubility_mg": "0.211", "esol_solubility_mol": "0.000663", "esol_class": "Soluble", "ali_logs": "-4.01", "ali_solubility_mg": "0.0314", "ali_solubility_mol": "0.0000987", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.37", "silicos-it_solubility_mg": "0.00136", "silicos-it_solubility_mol": "0.00000429", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.64", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "3.53", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-1", "dipole": "6.494", "SASA": "626.471", "FOSA": "405.82", "FISA": "107.90", "PISA": "62.359", "WPSA": "50.383", "volume": "1052.88", "donorHB": "1", "accptHB": "6.5", "dip_2_V": "0.040056", "ACxDN_5_SA": "0.0103756", "glob": "0.798949", "QPpolrz": "33.368", "QPlogPC16": "9.723", "QPlogPoct": "16.064", "QPlogPw": "9.167", "QPlogPo_w": "2.677", "QPlogS": "-4.727", "CIQPlogS": "-3.699", "QPlogHERG": "-5.083", "QPPCaco": "939.008", "QPlogBB": "-0.741", "QPPMDCK": "872.588", "QPlogKp": "-2.808", "IP_eV": "8.984", "EA_eV": "0.781", "metab": "7", "QPlogKhsa": "-0.011", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "95.828", "SAfluorine": "0", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "13", "noncon": "3", "Jm": "0.00928899" }, { "gkdb_id": "GKA18-19", "pdb_name": "GKA18-19", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 1.56 & @20mM Glc= 1.23", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "490", "pubchem_id": "56665237", "chembl_id": "CHEMBL1821914", "zinc_id": "ZINC000072181196", "bindingdb id": "", "iupac name": "methyl 3-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoyl)-5-methylfuran-2-yl]propanoate", "smiles": "COC(=O)CCc1cc(c(o1)C)C(=O)Nc1sc2c(n1)CCC2", "inchi": "InChI=1S\/C16H18N2O4S\/c1-9-11(8-10(22-9)6-7-14(19)21-2)15(20)18-16-17-12-4-3-5-13(12)23-16\/h8H,3-7H2,1-2H3,(H,17,18,20)", "inchi-key": "POQDVOWBQIIZHG-UHFFFAOYSA-N", "molecularformula": "C16H18N2O4S", "molecularweight": "334.39", "heavyatoms": "23", "aromaticheavyatoms": "10", "stereocentres": "0", "fractioncsp3": "0.44", "rotatablebonds": "7", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "86.86", "tpsa": "109.6", "ilogp": "2.84", "xlogp3": "2.43", "wlogp": "2.7", "mlogp": "1.23", "silicos-it_logp": "4.43", "consensus_logp": "2.73", "esol_logs": "-3.3", "esol_solubility_mg": "0.166", "esol_solubility_mol": "0.000497", "esol_class": "Soluble", "ali_logs": "-4.38", "ali_solubility_mg": "0.0141", "ali_solubility_mol": "0.0000421", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.1", "silicos-it_solubility_mg": "0.00266", "silicos-it_solubility_mol": "0.00000794", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.61", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "3.49", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-1", "dipole": "5.433", "SASA": "647.073", "FOSA": "421.97", "FISA": "111.93", "PISA": "62.788", "WPSA": "50.383", "volume": "1085.00", "donorHB": "1", "accptHB": "6.5", "dip_2_V": "0.027200", "ACxDN_5_SA": "0.0100452", "glob": "0.789162", "QPpolrz": "34.657", "QPlogPC16": "10.082", "QPlogPoct": "16.327", "QPlogPw": "9.247", "QPlogPo_w": "2.845", "QPlogS": "-5.084", "CIQPlogS": "-4.015", "QPlogHERG": "-5.243", "QPPCaco": "859.935", "QPlogBB": "-0.812", "QPPMDCK": "793.443", "QPlogKp": "-2.881", "IP_eV": "8.975", "EA_eV": "0.77", "metab": "7", "QPlogKhsa": "0.068", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "96.125", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "13", "noncon": "3", "Jm": "0.00362358" }, { "gkdb_id": "GKA18-20", "pdb_name": "GKA18-20", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 1.12 & @20mM Glc= 1.04", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "491", "pubchem_id": "56672162", "chembl_id": "CHEMBL1821915", "zinc_id": "ZINC000072181197", "bindingdb id": "", "iupac name": "N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methyl-5-[3-(methylamino)-3-oxopropyl]furan-3-carboxamide", "smiles": "CNC(=O)CCc1cc(c(o1)C)C(=O)Nc1sc2c(n1)CCC2", "inchi": "InChI=1S\/C16H19N3O3S\/c1-9-11(8-10(22-9)6-7-14(20)17-2)15(21)19-16-18-12-4-3-5-13(12)23-16\/h8H,3-7H2,1-2H3,(H,17,20)(H,18,19,21)", "inchi-key": "DFLPWWIAXCMVQF-UHFFFAOYSA-N", "molecularformula": "C16H19N3O3S", "molecularweight": "333.41", "heavyatoms": "23", "aromaticheavyatoms": "10", "stereocentres": "0", "fractioncsp3": "0.44", "rotatablebonds": "7", "h-bondacceptors": "4", "h-bonddonors": "2", "molarrefractivity": "88.57", "tpsa": "112.4", "ilogp": "2.48", "xlogp3": "1.85", "wlogp": "2.27", "mlogp": "0.83", "silicos-it_logp": "4.11", "consensus_logp": "2.31", "esol_logs": "-2.93", "esol_solubility_mg": "0.39", "esol_solubility_mol": "0.00117", "esol_class": "Soluble", "ali_logs": "-3.83", "ali_solubility_mg": "0.049", "ali_solubility_mol": "0.000147", "ali_class": "Soluble", "silicos-it_logsw": "-5.41", "silicos-it_solubility_mg": "0.00129", "silicos-it_solubility_mol": "0.00000388", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.02", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "3.56", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-1", "dipole": "8.195", "SASA": "654.039", "FOSA": "425.77", "FISA": "115.09", "PISA": "62.788", "WPSA": "50.383", "volume": "1095.77", "donorHB": "2", "accptHB": "7", "dip_2_V": "0.061282", "ACxDN_5_SA": "0.0151359", "glob": "0.785915", "QPpolrz": "35.088", "QPlogPC16": "10.443", "QPlogPoct": "18.673", "QPlogPw": "13.906", "QPlogPo_w": "1.95", "QPlogS": "-3.87", "CIQPlogS": "-3.167", "QPlogHERG": "-3.921", "QPPCaco": "414.802", "QPlogBB": "-0.857", "QPPMDCK": "736.296", "QPlogKp": "-2.94", "IP_eV": "8.991", "EA_eV": "0.789", "metab": "7", "QPlogKhsa": "-0.321", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "85.218", "SAfluorine": "0", "SAamideO": "36.004", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "13", "noncon": "3", "Jm": "0.05172095" }, { "gkdb_id": "GKA18-21", "pdb_name": "GKA18-21", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 1.62 & @20mM Glc= 1.29", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "492", "pubchem_id": "56672163", "chembl_id": "CHEMBL1821916", "zinc_id": "ZINC000072180962", "bindingdb id": "", "iupac name": "N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-[3-(dimethylamino)-3-oxopropyl]-2-methylfuran-3-carboxamide", "smiles": "CN(C(=O)CCc1cc(c(o1)C)C(=O)Nc1sc2c(n1)CCC2)C", "inchi": "InChI=1S\/C17H21N3O3S\/c1-10-12(9-11(23-10)7-8-15(21)20(2)3)16(22)19-17-18-13-5-4-6-14(13)24-17\/h9H,4-8H2,1-3H3,(H,18,19,22)", "inchi-key": "GBRUHXCPVBLMAH-UHFFFAOYSA-N", "molecularformula": "C17H21N3O3S", "molecularweight": "347.43", "heavyatoms": "24", "aromaticheavyatoms": "10", "stereocentres": "0", "fractioncsp3": "0.47", "rotatablebonds": "7", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "93.48", "tpsa": "103.6", "ilogp": "2.92", "xlogp3": "2.04", "wlogp": "2.62", "mlogp": "1.07", "silicos-it_logp": "4.05", "consensus_logp": "2.54", "esol_logs": "-3.13", "esol_solubility_mg": "0.26", "esol_solubility_mol": "0.000749", "esol_class": "Soluble", "ali_logs": "-3.85", "ali_solubility_mg": "0.0496", "ali_solubility_mol": "0.000143", "ali_class": "Soluble", "silicos-it_logsw": "-5.07", "silicos-it_solubility_mg": "0.00293", "silicos-it_solubility_mol": "0.00000843", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.97", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "3.67", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-1", "dipole": "4.566", "SASA": "670.032", "FOSA": "458.19", "FISA": "108.74", "PISA": "66.336", "WPSA": "36.754", "volume": "1139.18", "donorHB": "1", "accptHB": "7.5", "dip_2_V": "0.018298", "ACxDN_5_SA": "0.0111935", "glob": "0.787286", "QPpolrz": "36.859", "QPlogPC16": "10.534", "QPlogPoct": "17.441", "QPlogPw": "12.407", "QPlogPo_w": "2.116", "QPlogS": "-4.101", "CIQPlogS": "-3.24", "QPlogHERG": "-3.916", "QPPCaco": "544.889", "QPlogBB": "-0.817", "QPPMDCK": "720.266", "QPlogKp": "-2.81", "IP_eV": "8.925", "EA_eV": "0.687", "metab": "7", "QPlogKhsa": "-0.314", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "88.31", "SAfluorine": "0", "SAamideO": "28.688", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "13", "noncon": "3", "Jm": "0.0426178" }, { "gkdb_id": "GKA18-22", "pdb_name": "GKA18-22", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 1.4 & @20mM Glc= 1.11", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "493", "pubchem_id": "56678884", "chembl_id": "CHEMBL1821917", "zinc_id": "ZINC000072177449", "bindingdb id": "", "iupac name": "5-(acetamidomethyl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methylfuran-3-carboxamide", "smiles": "CC(=O)NCc1cc(c(o1)C)C(=O)Nc1sc2c(n1)CCC2", "inchi": "InChI=1S\/C15H17N3O3S\/c1-8-11(6-10(21-8)7-16-9(2)19)14(20)18-15-17-12-4-3-5-13(12)22-15\/h6H,3-5,7H2,1-2H3,(H,16,19)(H,17,18,20)", "inchi-key": "MNXUVMRZUSDIGK-UHFFFAOYSA-N", "molecularformula": "C15H17N3O3S", "molecularweight": "319.38", "heavyatoms": "22", "aromaticheavyatoms": "10", "stereocentres": "0", "fractioncsp3": "0.4", "rotatablebonds": "6", "h-bondacceptors": "4", "h-bonddonors": "2", "molarrefractivity": "83.77", "tpsa": "112.4", "ilogp": "2.46", "xlogp3": "1.46", "wlogp": "2.08", "mlogp": "0.58", "silicos-it_logp": "3.73", "consensus_logp": "2.06", "esol_logs": "-2.68", "esol_solubility_mg": "0.667", "esol_solubility_mol": "0.00209", "esol_class": "Soluble", "ali_logs": "-3.43", "ali_solubility_mg": "0.119", "ali_solubility_mol": "0.000373", "ali_class": "Soluble", "silicos-it_logsw": "-5.01", "silicos-it_solubility_mg": "0.00309", "silicos-it_solubility_mol": "0.00000966", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.21", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "3.45", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-1", "dipole": "8.718", "SASA": "614.736", "FOSA": "394.50", "FISA": "113.04", "PISA": "56.799", "WPSA": "50.383", "volume": "1030.34", "donorHB": "2", "accptHB": "7", "dip_2_V": "0.073764", "ACxDN_5_SA": "0.0161037", "glob": "0.802538", "QPpolrz": "33.055", "QPlogPC16": "9.722", "QPlogPoct": "18.2", "QPlogPw": "14.029", "QPlogPo_w": "1.573", "QPlogS": "-3.362", "CIQPlogS": "-2.901", "QPlogHERG": "-3.624", "QPPCaco": "428.327", "QPlogBB": "-0.724", "QPPMDCK": "772.792", "QPlogKp": "-3.019", "IP_eV": "8.959", "EA_eV": "0.76", "metab": "6", "QPlogKhsa": "-0.426", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "83.262", "SAfluorine": "0", "SAamideO": "36.695", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "13", "noncon": "3", "Jm": "0.13298780" }, { "gkdb_id": "GKA18-23", "pdb_name": "GKA18-23", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 2.35 & @20mM Glc= 1.51", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "494", "pubchem_id": "56665238", "chembl_id": "CHEMBL1821918", "zinc_id": "ZINC000072180963", "bindingdb id": "", "iupac name": "[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoyl)-5-methylfuran-2-yl]methyl acetate", "smiles": "CC(=O)OCc1cc(c(o1)C)C(=O)Nc1sc2c(n1)CCC2", "inchi": "InChI=1S\/C15H16N2O4S\/c1-8-11(6-10(21-8)7-20-9(2)18)14(19)17-15-16-12-4-3-5-13(12)22-15\/h6H,3-5,7H2,1-2H3,(H,16,17,19)", "inchi-key": "ATHWNELISWSOLZ-UHFFFAOYSA-N", "molecularformula": "C15H16N2O4S", "molecularweight": "320.36", "heavyatoms": "22", "aromaticheavyatoms": "10", "stereocentres": "0", "fractioncsp3": "0.4", "rotatablebonds": "6", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "82.05", "tpsa": "109.6", "ilogp": "2.71", "xlogp3": "2.03", "wlogp": "2.51", "mlogp": "0.98", "silicos-it_logp": "4.05", "consensus_logp": "2.46", "esol_logs": "-3.05", "esol_solubility_mg": "0.288", "esol_solubility_mol": "0.0009", "esol_class": "Soluble", "ali_logs": "-3.96", "ali_solubility_mg": "0.0351", "ali_solubility_mol": "0.000109", "ali_class": "Soluble", "silicos-it_logsw": "-4.7", "silicos-it_solubility_mg": "0.00635", "silicos-it_solubility_mol": "0.0000198", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-6.81", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "3.43", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-1", "dipole": "3.461", "SASA": "617.752", "FOSA": "383.29", "FISA": "115.49", "PISA": "68.584", "WPSA": "50.383", "volume": "1028.92", "donorHB": "1", "accptHB": "6.5", "dip_2_V": "0.011640", "ACxDN_5_SA": "0.010522", "glob": "0.797882", "QPpolrz": "33.11", "QPlogPC16": "9.578", "QPlogPoct": "15.657", "QPlogPw": "9.46", "QPlogPo_w": "2.482", "QPlogS": "-4.739", "CIQPlogS": "-3.738", "QPlogHERG": "-5.13", "QPPCaco": "795.597", "QPlogBB": "-0.763", "QPPMDCK": "729.478", "QPlogKp": "-3.022", "IP_eV": "8.96", "EA_eV": "0.755", "metab": "6", "QPlogKhsa": "-0.032", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "93.397", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "13", "noncon": "3", "Jm": "0.00555221" }, { "gkdb_id": "GKA18-24", "pdb_name": "GKA18-24", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 2.43 & @20mM Glc= 1.63", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "495", "pubchem_id": "56658289", "chembl_id": "CHEMBL1821919", "zinc_id": "ZINC000072180964", "bindingdb id": "", "iupac name": "5-(2-acetylphenyl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methylfuran-3-carboxamide", "smiles": "O=C(c1cc(oc1C)c1ccccc1C(=O)C)Nc1sc2c(n1)CCC2", "inchi": "InChI=1S\/C20H18N2O3S\/c1-11(23)13-6-3-4-7-14(13)17-10-15(12(2)25-17)19(24)22-20-21-16-8-5-9-18(16)26-20\/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,21,22,24)", "inchi-key": "QKROTMFUMVUCTD-UHFFFAOYSA-N", "molecularformula": "C20H18N2O3S", "molecularweight": "366.43", "heavyatoms": "26", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.25", "rotatablebonds": "5", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "101.82", "tpsa": "100.4", "ilogp": "2.96", "xlogp3": "3.66", "wlogp": "4.46", "mlogp": "1.95", "silicos-it_logp": "5.72", "consensus_logp": "3.75", "esol_logs": "-4.54", "esol_solubility_mg": "0.0105", "esol_solubility_mol": "0.0000286", "esol_class": "Moderately soluble", "ali_logs": "-5.46", "ali_solubility_mg": "0.00128", "ali_solubility_mol": "0.00000348", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.04", "silicos-it_solubility_mg": "0.0000331", "silicos-it_solubility_mol": "9.04E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.94", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.7", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "7.214", "SASA": "660.056", "FOSA": "300.59", "FISA": "93.261", "PISA": "215.81", "WPSA": "50.383", "volume": "1146.71", "donorHB": "1", "accptHB": "6.5", "dip_2_V": "0.045385", "ACxDN_5_SA": "0.0098477", "glob": "0.802700", "QPpolrz": "39.872", "QPlogPC16": "11.631", "QPlogPoct": "18.693", "QPlogPw": "10.633", "QPlogPo_w": "3.547", "QPlogS": "-5.636", "CIQPlogS": "-5.014", "QPlogHERG": "-5.754", "QPPCaco": "1292.72", "QPlogBB": "-0.459", "QPPMDCK": "1232.75", "QPlogKp": "-2.19", "IP_eV": "8.931", "EA_eV": "0.762", "metab": "5", "QPlogKhsa": "0.323", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "5", "RuleOfThree": "0", "in34": "0", "in56": "19", "noncon": "3", "Jm": "0.00547172" }, { "gkdb_id": "GKA18-25", "pdb_name": "GKA18-25", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= No activity & @20mM Glc= 0.93", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "496", "pubchem_id": "56675548", "chembl_id": "CHEMBL1821920", "zinc_id": "ZINC000072180842", "bindingdb id": "", "iupac name": "5-(3-acetylphenyl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methylfuran-3-carboxamide", "smiles": "CC(=O)c1cccc(c1)c1cc(c(o1)C)C(=O)Nc1sc2c(n1)CCC2", "inchi": "InChI=1S\/C20H18N2O3S\/c1-11(23)13-5-3-6-14(9-13)17-10-15(12(2)25-17)19(24)22-20-21-16-7-4-8-18(16)26-20\/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,21,22,24)", "inchi-key": "XZXDYAAVCOSTQJ-UHFFFAOYSA-N", "molecularformula": "C20H18N2O3S", "molecularweight": "366.43", "heavyatoms": "26", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.25", "rotatablebonds": "5", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "101.82", "tpsa": "100.4", "ilogp": "2.89", "xlogp3": "3.66", "wlogp": "4.46", "mlogp": "1.95", "silicos-it_logp": "5.72", "consensus_logp": "3.74", "esol_logs": "-4.54", "esol_solubility_mg": "0.0105", "esol_solubility_mol": "0.0000286", "esol_class": "Moderately soluble", "ali_logs": "-5.46", "ali_solubility_mg": "0.00128", "ali_solubility_mol": "0.00000348", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.04", "silicos-it_solubility_mg": "0.0000331", "silicos-it_solubility_mol": "9.04E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.94", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.67", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "2.564", "SASA": "674.706", "FOSA": "319.50", "FISA": "108.90", "PISA": "195.90", "WPSA": "50.383", "volume": "1156.98", "donorHB": "1", "accptHB": "6.5", "dip_2_V": "0.005680", "ACxDN_5_SA": "0.0096338", "glob": "0.789952", "QPpolrz": "40.093", "QPlogPC16": "11.717", "QPlogPoct": "18.221", "QPlogPw": "10.639", "QPlogPo_w": "3.473", "QPlogS": "-5.892", "CIQPlogS": "-5.014", "QPlogHERG": "-5.865", "QPPCaco": "918.641", "QPlogBB": "-0.657", "QPPMDCK": "852.149", "QPlogKp": "-2.548", "IP_eV": "8.986", "EA_eV": "0.813", "metab": "5", "QPlogKhsa": "0.344", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "19", "noncon": "3", "Jm": "0.00132866" }, { "gkdb_id": "GKA18-26", "pdb_name": "GKA18-26", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 0.99 & @20mM Glc= 0.89", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "497", "pubchem_id": "56661792", "chembl_id": "CHEMBL1821921", "zinc_id": "ZINC000072180843", "bindingdb id": "", "iupac name": "2-methyl-5-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-3-carboxamide", "smiles": "O=C(c1cc(oc1C)c1ccccc1)Nc1nc2c(s1)CCCC2", "inchi": "InChI=1S\/C19H18N2O2S\/c1-12-14(11-16(23-12)13-7-3-2-4-8-13)18(22)21-19-20-15-9-5-6-10-17(15)24-19\/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,20,21,22)", "inchi-key": "JULAEUCJZQZMHO-UHFFFAOYSA-N", "molecularformula": "C19H18N2O2S", "molecularweight": "338.42", "heavyatoms": "24", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.26", "rotatablebonds": "4", "h-bondacceptors": "3", "h-bonddonors": "1", "molarrefractivity": "96.43", "tpsa": "83.37", "ilogp": "3.23", "xlogp3": "4.33", "wlogp": "4.65", "mlogp": "2.62", "silicos-it_logp": "5.53", "consensus_logp": "4.07", "esol_logs": "-4.9", "esol_solubility_mg": "0.00431", "esol_solubility_mol": "0.0000127", "esol_class": "Moderately soluble", "ali_logs": "-5.8", "ali_solubility_mg": "0.000542", "ali_solubility_mol": "0.0000016", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.01", "silicos-it_solubility_mg": "0.0000333", "silicos-it_solubility_mol": "9.84E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.29", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.59", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "1", "dipole": "4.756", "SASA": "644.936", "FOSA": "281.38", "FISA": "52.721", "PISA": "264.08", "WPSA": "46.754", "volume": "1098.71", "donorHB": "1", "accptHB": "4.5", "dip_2_V": "0.020590", "ACxDN_5_SA": "0.0069774", "glob": "0.798432", "QPpolrz": "39.054", "QPlogPC16": "11.19", "QPlogPoct": "16.851", "QPlogPw": "8.899", "QPlogPo_w": "4.404", "QPlogS": "-6.257", "CIQPlogS": "-5.232", "QPlogHERG": "-6.053", "QPPCaco": "3132.87", "QPlogBB": "0.006", "QPPMDCK": "3065.65", "QPlogKp": "-1.369", "IP_eV": "8.831", "EA_eV": "0.725", "metab": "5", "QPlogKhsa": "0.637", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "4", "Jm": "0.00801669" }, { "gkdb_id": "GKA18-27", "pdb_name": "GKA18-27", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 3.52 & @20mM Glc= 1.71", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "498", "pubchem_id": "56668693", "chembl_id": "CHEMBL1821922", "zinc_id": "ZINC000072179678", "bindingdb id": "", "iupac name": "5-(2-acetylphenyl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methylthiophene-3-carboxamide", "smiles": "O=C(c1cc(sc1C)c1ccccc1C(=O)C)Nc1sc2c(n1)CCC2", "inchi": "InChI=1S\/C20H18N2O2S2\/c1-11(23)13-6-3-4-7-14(13)18-10-15(12(2)25-18)19(24)22-20-21-16-8-5-9-17(16)26-20\/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,21,22,24)", "inchi-key": "NISVCIFMXYEFRV-UHFFFAOYSA-N", "molecularformula": "C20H18N2O2S2", "molecularweight": "382.5", "heavyatoms": "26", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.25", "rotatablebonds": "5", "h-bondacceptors": "3", "h-bonddonors": "1", "molarrefractivity": "107.43", "tpsa": "115.5", "ilogp": "3.04", "xlogp3": "4.27", "wlogp": "4.93", "mlogp": "2.78", "silicos-it_logp": "6.97", "consensus_logp": "4.4", "esol_logs": "-5.03", "esol_solubility_mg": "0.00359", "esol_solubility_mol": "0.0000094", "esol_class": "Moderately soluble", "ali_logs": "-6.41", "ali_solubility_mg": "0.000149", "ali_solubility_mol": "0.00000039", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.09", "silicos-it_solubility_mg": "0.0000312", "silicos-it_solubility_mol": "8.17E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.6", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.56", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "7.08", "SASA": "667.361", "FOSA": "312.64", "FISA": "90.719", "PISA": "206.51", "WPSA": "57.482", "volume": "1159.29", "donorHB": "1", "accptHB": "6", "dip_2_V": "0.043239", "ACxDN_5_SA": "0.0089906", "glob": "0.799710", "QPpolrz": "40.287", "QPlogPC16": "11.723", "QPlogPoct": "18.537", "QPlogPw": "10.08", "QPlogPo_w": "3.868", "QPlogS": "-5.981", "CIQPlogS": "-5.536", "QPlogHERG": "-5.758", "QPPCaco": "1366.49", "QPlogBB": "-0.422", "QPPMDCK": "1431.57", "QPlogKp": "-2.176", "IP_eV": "9.007", "EA_eV": "1.097", "metab": "5", "QPlogKhsa": "0.456", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "1", "in34": "0", "in56": "19", "noncon": "3", "Jm": "0.00266273" }, { "gkdb_id": "GKA18-28", "pdb_name": "GKA18-28", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 2.02 & @20mM Glc= 1.45", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "499", "pubchem_id": "56658290", "chembl_id": "CHEMBL1821923", "zinc_id": "ZINC000072179598", "bindingdb id": "", "iupac name": "5-(2-acetylphenyl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)thiophene-3-carboxamide", "smiles": "O=C(c1csc(c1)c1ccccc1C(=O)C)Nc1sc2c(n1)CCC2", "inchi": "InChI=1S\/C19H16N2O2S2\/c1-11(22)13-5-2-3-6-14(13)17-9-12(10-24-17)18(23)21-19-20-15-7-4-8-16(15)25-19\/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,20,21,23)", "inchi-key": "QEILTUCEUPXHLF-UHFFFAOYSA-N", "molecularformula": "C19H16N2O2S2", "molecularweight": "368.47", "heavyatoms": "25", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.21", "rotatablebonds": "5", "h-bondacceptors": "3", "h-bonddonors": "1", "molarrefractivity": "102.46", "tpsa": "115.5", "ilogp": "2.83", "xlogp3": "3.87", "wlogp": "4.62", "mlogp": "2.55", "silicos-it_logp": "6.45", "consensus_logp": "4.07", "esol_logs": "-4.71", "esol_solubility_mg": "0.00725", "esol_solubility_mol": "0.0000197", "esol_class": "Moderately soluble", "ali_logs": "-5.99", "ali_solubility_mg": "0.000374", "ali_solubility_mol": "0.00000102", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.71", "silicos-it_solubility_mg": "0.0000717", "silicos-it_solubility_mol": "0.000000195", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.8", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.43", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "5.885", "SASA": "644.78", "FOSA": "238.56", "FISA": "99.648", "PISA": "242.56", "WPSA": "64.007", "volume": "1110.26", "donorHB": "1", "accptHB": "6", "dip_2_V": "0.031189", "ACxDN_5_SA": "0.0093055", "glob": "0.804214", "QPpolrz": "38.669", "QPlogPC16": "11.603", "QPlogPoct": "17.947", "QPlogPw": "10.334", "QPlogPo_w": "3.568", "QPlogS": "-5.613", "CIQPlogS": "-5.253", "QPlogHERG": "-5.857", "QPPCaco": "1124.45", "QPlogBB": "-0.487", "QPPMDCK": "1259.04", "QPlogKp": "-2.213", "IP_eV": "9.033", "EA_eV": "1.186", "metab": "4", "QPlogKhsa": "0.328", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "0", "in34": "0", "in56": "19", "noncon": "3", "Jm": "0.00548949" }, { "gkdb_id": "GKA18-29", "pdb_name": "GKA18-29", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 2.46 & @20mM Glc= 1.5", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "500", "pubchem_id": "56682200", "chembl_id": "CHEMBL1821924", "zinc_id": "ZINC000072179599", "bindingdb id": "", "iupac name": "5-(2-acetylphenyl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-ethylthiophene-3-carboxamide", "smiles": "CCc1sc(cc1C(=O)Nc1sc2c(n1)CCC2)c1ccccc1C(=O)C", "inchi": "InChI=1S\/C21H20N2O2S2\/c1-3-17-15(20(25)23-21-22-16-9-6-10-18(16)27-21)11-19(26-17)14-8-5-4-7-13(14)12(2)24\/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,22,23,25)", "inchi-key": "RNWDMMNMATUJES-UHFFFAOYSA-N", "molecularformula": "C21H20N2O2S2", "molecularweight": "396.53", "heavyatoms": "27", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.29", "rotatablebonds": "6", "h-bondacceptors": "3", "h-bonddonors": "1", "molarrefractivity": "112.23", "tpsa": "115.5", "ilogp": "3.21", "xlogp3": "4.7", "wlogp": "5.19", "mlogp": "3", "silicos-it_logp": "7.36", "consensus_logp": "4.69", "esol_logs": "-5.3", "esol_solubility_mg": "0.00198", "esol_solubility_mol": "0.00000499", "esol_class": "Moderately soluble", "ali_logs": "-6.85", "ali_solubility_mg": "0.0000554", "ali_solubility_mol": "0.00000014", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.48", "silicos-it_solubility_mg": "0.0000131", "silicos-it_solubility_mol": "0.000000033", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.38", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.69", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "6.914", "SASA": "689.167", "FOSA": "345.99", "FISA": "83.087", "PISA": "204.07", "WPSA": "56.012", "volume": "1209.75", "donorHB": "1", "accptHB": "6", "dip_2_V": "0.039514", "ACxDN_5_SA": "0.0087062", "glob": "0.796720", "QPpolrz": "41.641", "QPlogPC16": "12.135", "QPlogPoct": "18.878", "QPlogPw": "9.843", "QPlogPo_w": "4.229", "QPlogS": "-6.197", "CIQPlogS": "-5.82", "QPlogHERG": "-5.794", "QPPCaco": "1614.32", "QPlogBB": "-0.413", "QPPMDCK": "1682.65", "QPlogKp": "-1.948", "IP_eV": "8.997", "EA_eV": "1.094", "metab": "5", "QPlogKhsa": "0.548", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "1", "in34": "0", "in56": "19", "noncon": "3", "Jm": "0.00284092" }, { "gkdb_id": "GKA18-30", "pdb_name": "GKA18-30", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 3.17 & @20mM Glc= 1.49", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "502", "pubchem_id": "56661793", "chembl_id": "CHEMBL1821925", "zinc_id": "ZINC000072179604", "bindingdb id": "", "iupac name": "5-(2-acetylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide", "smiles": "O=C(c1csc(c1)c1ccccc1C(=O)C)Nc1nc2c(s1)CCCC2", "inchi": "InChI=1S\/C20H18N2O2S2\/c1-12(23)14-6-2-3-7-15(14)18-10-13(11-25-18)19(24)22-20-21-16-8-4-5-9-17(16)26-20\/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,21,22,24)", "inchi-key": "NGVBLHWNMLIFKI-UHFFFAOYSA-N", "molecularformula": "C20H18N2O2S2", "molecularweight": "382.5", "heavyatoms": "26", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.25", "rotatablebonds": "5", "h-bondacceptors": "3", "h-bonddonors": "1", "molarrefractivity": "107.27", "tpsa": "115.5", "ilogp": "3.21", "xlogp3": "4.23", "wlogp": "5.01", "mlogp": "2.78", "silicos-it_logp": "6.69", "consensus_logp": "4.38", "esol_logs": "-5", "esol_solubility_mg": "0.00381", "esol_solubility_mol": "0.00000996", "esol_class": "Moderately soluble", "ali_logs": "-6.37", "ali_solubility_mg": "0.000164", "ali_solubility_mol": "0.00000043", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.98", "silicos-it_solubility_mg": "0.0000401", "silicos-it_solubility_mol": "0.000000105", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.63", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.55", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "5.58", "SASA": "666.383", "FOSA": "269.62", "FISA": "97.128", "PISA": "240.16", "WPSA": "59.465", "volume": "1159.22", "donorHB": "1", "accptHB": "6", "dip_2_V": "0.026858", "ACxDN_5_SA": "0.0090038", "glob": "0.800854", "QPpolrz": "40.606", "QPlogPC16": "12.017", "QPlogPoct": "18.525", "QPlogPw": "10.351", "QPlogPo_w": "3.871", "QPlogS": "-5.973", "CIQPlogS": "-5.531", "QPlogHERG": "-5.9", "QPPCaco": "1188.05", "QPlogBB": "-0.481", "QPPMDCK": "1261.79", "QPlogKp": "-2.176", "IP_eV": "9", "EA_eV": "1.174", "metab": "4", "QPlogKhsa": "0.457", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "4", "Jm": "0.00271844" }, { "gkdb_id": "GKA18-32", "pdb_name": "GKA18-32", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 2.22 & @20mM Glc= 1.23", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "503", "pubchem_id": "56675549", "chembl_id": "CHEMBL1821926", "zinc_id": "ZINC000072179605", "bindingdb id": "", "iupac name": "5-(2-acetylphenyl)-2-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide", "smiles": "CCc1sc(cc1C(=O)Nc1nc2c(s1)CCCC2)c1ccccc1C(=O)C", "inchi": "InChI=1S\/C22H22N2O2S2\/c1-3-18-16(12-20(27-18)15-9-5-4-8-14(15)13(2)25)21(26)24-22-23-17-10-6-7-11-19(17)28-22\/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,23,24,26)", "inchi-key": "XGNDACAGCASHNH-UHFFFAOYSA-N", "molecularformula": "C22H22N2O2S2", "molecularweight": "410.55", "heavyatoms": "28", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.32", "rotatablebonds": "6", "h-bondacceptors": "3", "h-bonddonors": "1", "molarrefractivity": "117.04", "tpsa": "115.5", "ilogp": "3.37", "xlogp3": "5.06", "wlogp": "5.58", "mlogp": "3.22", "silicos-it_logp": "7.6", "consensus_logp": "4.97", "esol_logs": "-5.6", "esol_solubility_mg": "0.00103", "esol_solubility_mol": "0.00000251", "esol_class": "Moderately soluble", "ali_logs": "-7.23", "ali_solubility_mg": "0.0000243", "ali_solubility_mol": "5.91E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.75", "silicos-it_solubility_mg": "0.00000735", "silicos-it_solubility_mol": "1.79E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.21", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.82", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "7.081", "SASA": "711.508", "FOSA": "377.06", "FISA": "79.499", "PISA": "202.56", "WPSA": "52.383", "volume": "1258.91", "donorHB": "1", "accptHB": "6", "dip_2_V": "0.039825", "ACxDN_5_SA": "0.0084328", "glob": "0.792469", "QPpolrz": "43.594", "QPlogPC16": "12.556", "QPlogPoct": "19.523", "QPlogPw": "9.861", "QPlogPo_w": "4.547", "QPlogS": "-6.577", "CIQPlogS": "-6.101", "QPlogHERG": "-5.856", "QPPCaco": "1745.88", "QPlogBB": "-0.393", "QPPMDCK": "1749.42", "QPlogKp": "-1.887", "IP_eV": "8.966", "EA_eV": "1.086", "metab": "5", "QPlogKhsa": "0.679", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "4", "Jm": "0.00140977" }, { "gkdb_id": "GKA18-33", "pdb_name": "GKA18-33", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 1.77 & @20mM Glc= 1.42", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "504", "pubchem_id": "56672164", "chembl_id": "CHEMBL1821927", "zinc_id": "ZINC000072179611", "bindingdb id": "", "iupac name": "5-(2-acetylphenyl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)furan-3-carboxamide", "smiles": "O=C(c1coc(c1)c1ccccc1C(=O)C)Nc1sc2c(n1)CCC2", "inchi": "InChI=1S\/C19H16N2O3S\/c1-11(22)13-5-2-3-6-14(13)16-9-12(10-24-16)18(23)21-19-20-15-7-4-8-17(15)25-19\/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,20,21,23)", "inchi-key": "WDGGFKXWOISSFJ-UHFFFAOYSA-N", "molecularformula": "C19H16N2O3S", "molecularweight": "352.41", "heavyatoms": "25", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.21", "rotatablebonds": "5", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "96.85", "tpsa": "100.4", "ilogp": "2.78", "xlogp3": "3.26", "wlogp": "4.16", "mlogp": "1.72", "silicos-it_logp": "5.21", "consensus_logp": "3.42", "esol_logs": "-4.22", "esol_solubility_mg": "0.0211", "esol_solubility_mol": "0.0000599", "esol_class": "Moderately soluble", "ali_logs": "-5.04", "ali_solubility_mg": "0.00319", "ali_solubility_mol": "0.00000905", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.67", "silicos-it_solubility_mg": "0.0000759", "silicos-it_solubility_mol": "0.000000215", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.14", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.55", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "5.761", "SASA": "643.295", "FOSA": "238.81", "FISA": "106.14", "PISA": "248.02", "WPSA": "50.313", "volume": "1102.06", "donorHB": "1", "accptHB": "6.5", "dip_2_V": "0.030113", "ACxDN_5_SA": "0.0101042", "glob": "0.802095", "QPpolrz": "38.393", "QPlogPC16": "11.51", "QPlogPoct": "18.068", "QPlogPw": "10.899", "QPlogPo_w": "3.216", "QPlogS": "-5.344", "CIQPlogS": "-4.733", "QPlogHERG": "-5.917", "QPPCaco": "975.692", "QPlogBB": "-0.594", "QPPMDCK": "908.689", "QPlogKp": "-2.314", "IP_eV": "9.029", "EA_eV": "0.812", "metab": "4", "QPlogKhsa": "0.205", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "5", "RuleOfThree": "0", "in34": "0", "in56": "19", "noncon": "3", "Jm": "0.00775237" }, { "gkdb_id": "GKA18-34", "pdb_name": "GKA18-34", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 1.64 & @20mM Glc= 1.41", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "506", "pubchem_id": "56675550", "chembl_id": "CHEMBL1821930", "zinc_id": "ZINC000072177205", "bindingdb id": "", "iupac name": "5-(2-acetylphenyl)-2-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-3-carboxamide", "smiles": "CCc1oc(cc1C(=O)Nc1nc2c(s1)CCCC2)c1ccccc1C(=O)C", "inchi": "InChI=1S\/C22H22N2O3S\/c1-3-18-16(12-19(27-18)15-9-5-4-8-14(15)13(2)25)21(26)24-22-23-17-10-6-7-11-20(17)28-22\/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,23,24,26)", "inchi-key": "UDXWLLYDIKTQBP-UHFFFAOYSA-N", "molecularformula": "C22H22N2O3S", "molecularweight": "394.49", "heavyatoms": "28", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.32", "rotatablebonds": "6", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "111.43", "tpsa": "100.4", "ilogp": "3.11", "xlogp3": "4.45", "wlogp": "5.11", "mlogp": "2.39", "silicos-it_logp": "6.35", "consensus_logp": "4.28", "esol_logs": "-5.12", "esol_solubility_mg": "0.00302", "esol_solubility_mol": "0.00000765", "esol_class": "Moderately soluble", "ali_logs": "-6.28", "ali_solubility_mg": "0.000208", "ali_solubility_mol": "0.000000527", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.71", "silicos-it_solubility_mg": "0.00000776", "silicos-it_solubility_mol": "1.97E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.55", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.93", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "7.09", "SASA": "701.917", "FOSA": "360.61", "FISA": "82.568", "PISA": "212.14", "WPSA": "46.588", "volume": "1241.62", "donorHB": "1", "accptHB": "6.5", "dip_2_V": "0.040487", "ACxDN_5_SA": "0.0092604", "glob": "0.795927", "QPpolrz": "42.994", "QPlogPC16": "12.43", "QPlogPoct": "19.604", "QPlogPw": "10.414", "QPlogPo_w": "4.196", "QPlogS": "-6.191", "CIQPlogS": "-5.574", "QPlogHERG": "-5.846", "QPPCaco": "1632.70", "QPlogBB": "-0.432", "QPPMDCK": "1512.47", "QPlogKp": "-1.91", "IP_eV": "8.874", "EA_eV": "0.736", "metab": "5", "QPlogKhsa": "0.531", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "4", "Jm": "0.00312682" }, { "gkdb_id": "GKA18-36", "pdb_name": "GKA18-36", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 0.95 & @20mM Glc= 0.88", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "507", "pubchem_id": "56672165", "chembl_id": "CHEMBL1821931", "zinc_id": "ZINC000072181221", "bindingdb id": "", "iupac name": "[2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoyl)-5-methylfuran-2-yl]phenyl] acetate", "smiles": "CC(=O)Oc1ccccc1c1cc(c(o1)C)C(=O)Nc1sc2c(n1)CCC2", "inchi": "InChI=1S\/C20H18N2O4S\/c1-11-14(19(24)22-20-21-15-7-5-9-18(15)27-20)10-17(25-11)13-6-3-4-8-16(13)26-12(2)23\/h3-4,6,8,10H,5,7,9H2,1-2H3,(H,21,22,24)", "inchi-key": "IPMWNZGUIWBQJK-UHFFFAOYSA-N", "molecularformula": "C20H18N2O4S", "molecularweight": "382.43", "heavyatoms": "27", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.25", "rotatablebonds": "6", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "103.12", "tpsa": "109.6", "ilogp": "3.06", "xlogp3": "3.72", "wlogp": "4.19", "mlogp": "2.21", "silicos-it_logp": "5.26", "consensus_logp": "3.69", "esol_logs": "-4.6", "esol_solubility_mg": "0.00967", "esol_solubility_mol": "0.0000253", "esol_class": "Moderately soluble", "ali_logs": "-5.71", "ali_solubility_mg": "0.000738", "ali_solubility_mol": "0.00000193", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.77", "silicos-it_solubility_mg": "0.0000645", "silicos-it_solubility_mol": "0.000000169", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.99", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "3.71", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "0", "dipole": "3.853", "SASA": "662.866", "FOSA": "307.22", "FISA": "87.856", "PISA": "217.40", "WPSA": "50.383", "volume": "1165.86", "donorHB": "1", "accptHB": "7", "dip_2_V": "0.012735", "ACxDN_5_SA": "0.0105602", "glob": "0.808175", "QPpolrz": "40.654", "QPlogPC16": "11.785", "QPlogPoct": "18.792", "QPlogPw": "11.106", "QPlogPo_w": "3.5", "QPlogS": "-5.499", "CIQPlogS": "-5.135", "QPlogHERG": "-5.673", "QPPCaco": "1454.67", "QPlogBB": "-0.39", "QPPMDCK": "1400.49", "QPlogKp": "-2.085", "IP_eV": "8.882", "EA_eV": "0.74", "metab": "5", "QPlogKhsa": "0.276", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "19", "noncon": "3", "Jm": "0.00998214" }, { "gkdb_id": "GKA18-37", "pdb_name": "GKA18-37", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 0.94 & @20mM Glc= 0.92", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "508", "pubchem_id": "56672166", "chembl_id": "CHEMBL1821932", "zinc_id": "ZINC000072180986", "bindingdb id": "", "iupac name": "[3-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoyl)-5-methylfuran-2-yl]phenyl] acetate", "smiles": "CC(=O)Oc1cccc(c1)c1cc(c(o1)C)C(=O)Nc1sc2c(n1)CCC2", "inchi": "InChI=1S\/C20H18N2O4S\/c1-11-15(19(24)22-20-21-16-7-4-8-18(16)27-20)10-17(25-11)13-5-3-6-14(9-13)26-12(2)23\/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,21,22,24)", "inchi-key": "ZKEQNMUGBWGGRN-UHFFFAOYSA-N", "molecularformula": "C20H18N2O4S", "molecularweight": "382.43", "heavyatoms": "27", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.25", "rotatablebonds": "6", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "103.12", "tpsa": "109.6", "ilogp": "3", "xlogp3": "3.72", "wlogp": "4.19", "mlogp": "2.21", "silicos-it_logp": "5.26", "consensus_logp": "3.68", "esol_logs": "-4.6", "esol_solubility_mg": "0.00967", "esol_solubility_mol": "0.0000253", "esol_class": "Moderately soluble", "ali_logs": "-5.71", "ali_solubility_mg": "0.000738", "ali_solubility_mol": "0.00000193", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.77", "silicos-it_solubility_mg": "0.0000645", "silicos-it_solubility_mol": "0.000000169", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.99", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "3.65", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "0", "dipole": "6.135", "SASA": "703.093", "FOSA": "352.65", "FISA": "97.373", "PISA": "202.68", "WPSA": "50.383", "volume": "1199.28", "donorHB": "1", "accptHB": "7", "dip_2_V": "0.031383", "ACxDN_5_SA": "0.009956", "glob": "0.776428", "QPpolrz": "41.851", "QPlogPC16": "12.133", "QPlogPoct": "19.363", "QPlogPw": "11.168", "QPlogPo_w": "3.608", "QPlogS": "-6.2", "CIQPlogS": "-5.135", "QPlogHERG": "-6.116", "QPPCaco": "1181.71", "QPlogBB": "-0.571", "QPPMDCK": "1118.74", "QPlogKp": "-2.312", "IP_eV": "8.88", "EA_eV": "0.736", "metab": "5", "QPlogKhsa": "0.347", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "19", "noncon": "3", "Jm": "0.00117501" }, { "gkdb_id": "GKA18-38", "pdb_name": "GKA18-38", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 1.36 & @20mM Glc= 1.1", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "509", "pubchem_id": "56665239", "chembl_id": "CHEMBL1821933", "zinc_id": "ZINC000072180987", "bindingdb id": "", "iupac name": "methyl 2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoyl)-5-methylfuran-2-yl]benzoate", "smiles": "COC(=O)c1ccccc1c1cc(c(o1)C)C(=O)Nc1sc2c(n1)CCC2", "inchi": "InChI=1S\/C20H18N2O4S\/c1-11-14(18(23)22-20-21-15-8-5-9-17(15)27-20)10-16(26-11)12-6-3-4-7-13(12)19(24)25-2\/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,21,22,23)", "inchi-key": "BZCUZQGNIPIYST-UHFFFAOYSA-N", "molecularformula": "C20H18N2O4S", "molecularweight": "382.43", "heavyatoms": "27", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.25", "rotatablebonds": "6", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "102.9", "tpsa": "109.6", "ilogp": "3.11", "xlogp3": "3.82", "wlogp": "4.05", "mlogp": "2.21", "silicos-it_logp": "5.26", "consensus_logp": "3.69", "esol_logs": "-4.66", "esol_solubility_mg": "0.00836", "esol_solubility_mol": "0.0000219", "esol_class": "Moderately soluble", "ali_logs": "-5.82", "ali_solubility_mg": "0.000581", "ali_solubility_mol": "0.00000152", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.77", "silicos-it_solubility_mg": "0.0000645", "silicos-it_solubility_mol": "0.000000169", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.92", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.73", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "0", "dipole": "6.441", "SASA": "671.561", "FOSA": "299.22", "FISA": "100.56", "PISA": "221.39", "WPSA": "50.383", "volume": "1169.48", "donorHB": "1", "accptHB": "6.5", "dip_2_V": "0.035478", "ACxDN_5_SA": "0.0096789", "glob": "0.799362", "QPpolrz": "40.837", "QPlogPC16": "11.947", "QPlogPoct": "18.932", "QPlogPw": "10.748", "QPlogPo_w": "3.644", "QPlogS": "-5.837", "CIQPlogS": "-5.335", "QPlogHERG": "-5.834", "QPPCaco": "1102.26", "QPlogBB": "-0.543", "QPPMDCK": "1037.66", "QPlogKp": "-2.305", "IP_eV": "8.937", "EA_eV": "0.763", "metab": "5", "QPlogKhsa": "0.382", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "19", "noncon": "3", "Jm": "0.00275846" }, { "gkdb_id": "GKA18-39", "pdb_name": "GKA18-39", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 0.92 & @20mM Glc= 0.94", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "510", "pubchem_id": "56658292", "chembl_id": "CHEMBL1821934", "zinc_id": "ZINC000072181107", "bindingdb id": "", "iupac name": "2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoyl)-5-methylfuran-2-yl]benzoic acid", "smiles": "O=C(c1cc(oc1C)c1ccccc1C(=O)O)Nc1sc2c(n1)CCC2", "inchi": "InChI=1S\/C19H16N2O4S\/c1-10-13(17(22)21-19-20-14-7-4-8-16(14)26-19)9-15(25-10)11-5-2-3-6-12(11)18(23)24\/h2-3,5-6,9H,4,7-8H2,1H3,(H,23,24)(H,20,21,22)", "inchi-key": "AQXWWHSITOSSMU-UHFFFAOYSA-N", "molecularformula": "C19H16N2O4S", "molecularweight": "368.41", "heavyatoms": "26", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.21", "rotatablebonds": "5", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "98.58", "tpsa": "120.6", "ilogp": "3.3", "xlogp3": "3.5", "wlogp": "3.96", "mlogp": "1.99", "silicos-it_logp": "4.72", "consensus_logp": "3.49", "esol_logs": "-4.45", "esol_solubility_mg": "0.0129", "esol_solubility_mol": "0.0000351", "esol_class": "Moderately soluble", "ali_logs": "-5.72", "ali_solubility_mg": "0.000706", "ali_solubility_mol": "0.00000192", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.08", "silicos-it_solubility_mg": "0.000306", "silicos-it_solubility_mol": "0.00000083", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.06", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.56", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.61", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "1", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "6.334", "SASA": "648.08", "FOSA": "238.47", "FISA": "137.06", "PISA": "222.16", "WPSA": "50.383", "volume": "1117.06", "donorHB": "2", "accptHB": "6.5", "dip_2_V": "0.035915", "ACxDN_5_SA": "0.014184", "glob": "0.803380", "QPpolrz": "38.746", "QPlogPC16": "11.921", "QPlogPoct": "19.846", "QPlogPw": "12.41", "QPlogPo_w": "3.466", "QPlogS": "-5.441", "CIQPlogS": "-5.026", "QPlogHERG": "-3.965", "QPPCaco": "125.816", "QPlogBB": "-0.909", "QPPMDCK": "126.389", "QPlogKp": "-2.975", "IP_eV": "8.941", "EA_eV": "0.766", "metab": "5", "QPlogKhsa": "0.079", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "84.822", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "19", "noncon": "3", "Jm": "0.00141460" }, { "gkdb_id": "GKA18-40", "pdb_name": "GKA18-40", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 1.25 & @20mM Glc= 1.1", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "511", "pubchem_id": "56672167", "chembl_id": "CHEMBL1821935", "zinc_id": "ZINC000002384643", "bindingdb id": "", "iupac name": "5-(2-cyanophenyl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methylfuran-3-carboxamide", "smiles": "N#Cc1ccccc1c1cc(c(o1)C)C(=O)Nc1sc2c(n1)CCC2", "inchi": "InChI=1S\/C19H15N3O2S\/c1-11-14(9-16(24-11)13-6-3-2-5-12(13)10-20)18(23)22-19-21-15-7-4-8-17(15)25-19\/h2-3,5-6,9H,4,7-8H2,1H3,(H,21,22,23)", "inchi-key": "GJGGJALZIZCEAJ-UHFFFAOYSA-N", "molecularformula": "C19H15N3O2S", "molecularweight": "349.41", "heavyatoms": "25", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.21", "rotatablebonds": "4", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "96.34", "tpsa": "107.1", "ilogp": "2.74", "xlogp3": "3.69", "wlogp": "4.13", "mlogp": "1.72", "silicos-it_logp": "5.31", "consensus_logp": "3.52", "esol_logs": "-4.54", "esol_solubility_mg": "0.0101", "esol_solubility_mol": "0.0000288", "esol_class": "Moderately soluble", "ali_logs": "-5.63", "ali_solubility_mg": "0.000818", "ali_solubility_mol": "0.00000234", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.81", "silicos-it_solubility_mg": "0.0000545", "silicos-it_solubility_mol": "0.000000156", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.81", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.58", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "9.55", "SASA": "639.49", "FOSA": "239.30", "FISA": "106.84", "PISA": "242.96", "WPSA": "50.383", "volume": "1096.33", "donorHB": "1", "accptHB": "6", "dip_2_V": "0.083193", "ACxDN_5_SA": "0.0093825", "glob": "0.804068", "QPpolrz": "38.115", "QPlogPC16": "11.423", "QPlogPoct": "18.431", "QPlogPw": "10.368", "QPlogPo_w": "3.379", "QPlogS": "-6.461", "CIQPlogS": "-5.87", "QPlogHERG": "-5.861", "QPPCaco": "960.963", "QPlogBB": "-0.595", "QPPMDCK": "894.661", "QPlogKp": "-2.345", "IP_eV": "8.968", "EA_eV": "0.927", "metab": "5", "QPlogKhsa": "0.29", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "19", "noncon": "3", "Jm": "0.00054600" }, { "gkdb_id": "GKA18-41", "pdb_name": "GKA18-41", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 0.99 & @20mM Glc= 0.85", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "512", "pubchem_id": "56665240", "chembl_id": "CHEMBL1821936", "zinc_id": "ZINC000002384643", "bindingdb id": "", "iupac name": "5-(3-cyanophenyl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methylfuran-3-carboxamide", "smiles": "N#Cc1cccc(c1)c1cc(c(o1)C)C(=O)Nc1sc2c(n1)CCC2", "inchi": "InChI=1S\/C19H15N3O2S\/c1-11-14(9-16(24-11)13-5-2-4-12(8-13)10-20)18(23)22-19-21-15-6-3-7-17(15)25-19\/h2,4-5,8-9H,3,6-7H2,1H3,(H,21,22,23)", "inchi-key": "FITGRHCWFKCXQU-UHFFFAOYSA-N", "molecularformula": "C19H15N3O2S", "molecularweight": "349.41", "heavyatoms": "25", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.21", "rotatablebonds": "4", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "96.34", "tpsa": "107.1", "ilogp": "2.85", "xlogp3": "3.69", "wlogp": "4.13", "mlogp": "1.72", "silicos-it_logp": "5.31", "consensus_logp": "3.54", "esol_logs": "-4.54", "esol_solubility_mg": "0.0101", "esol_solubility_mol": "0.0000288", "esol_class": "Moderately soluble", "ali_logs": "-5.63", "ali_solubility_mg": "0.000818", "ali_solubility_mol": "0.00000234", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.81", "silicos-it_solubility_mg": "0.0000545", "silicos-it_solubility_mol": "0.000000156", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.81", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.57", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "1.657", "SASA": "660.764", "FOSA": "250.17", "FISA": "128.65", "PISA": "231.55", "WPSA": "50.383", "volume": "1116.03", "donorHB": "1", "accptHB": "6", "dip_2_V": "0.002459", "ACxDN_5_SA": "0.0090804", "glob": "0.787476", "QPpolrz": "38.795", "QPlogPC16": "11.703", "QPlogPoct": "17.589", "QPlogPw": "10.49", "QPlogPo_w": "3.33", "QPlogS": "-6.834", "CIQPlogS": "-5.87", "QPlogHERG": "-6.075", "QPPCaco": "596.905", "QPlogBB": "-0.877", "QPPMDCK": "534.725", "QPlogKp": "-2.787", "IP_eV": "9.004", "EA_eV": "0.916", "metab": "5", "QPlogKhsa": "0.335", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "96.127", "SAfluorine": "0", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "19", "noncon": "3", "Jm": "8.35921E-0" }, { "gkdb_id": "GKA18-42", "pdb_name": "GKA18-42", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 1.89 & @20mM Glc= 1.46", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "519", "pubchem_id": "53387836", "chembl_id": "CHEMBL1821943", "zinc_id": "ZINC000072177787", "bindingdb id": "", "iupac name": "5-(2-carbamoylphenyl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methylthiophene-3-carboxamide", "smiles": "O=C(c1cc(sc1C)c1ccccc1C(=O)N)Nc1sc2c(n1)CCC2", "inchi": "InChI=1S\/C19H17N3O2S2\/c1-10-13(18(24)22-19-21-14-7-4-8-15(14)26-19)9-16(25-10)11-5-2-3-6-12(11)17(20)23\/h2-3,5-6,9H,4,7-8H2,1H3,(H2,20,23)(H,21,22,24)", "inchi-key": "ZCJPOELSNPEHQF-UHFFFAOYSA-N", "molecularformula": "C19H17N3O2S2", "molecularweight": "383.49", "heavyatoms": "26", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.21", "rotatablebonds": "5", "h-bondacceptors": "3", "h-bonddonors": "2", "molarrefractivity": "105.33", "tpsa": "141.5", "ilogp": "2.5", "xlogp3": "3.46", "wlogp": "3.83", "mlogp": "2.39", "silicos-it_logp": "5.73", "consensus_logp": "3.58", "esol_logs": "-4.52", "esol_solubility_mg": "0.0115", "esol_solubility_mol": "0.00003", "esol_class": "Moderately soluble", "ali_logs": "-6.11", "ali_solubility_mg": "0.000295", "ali_solubility_mol": "0.000000768", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.34", "silicos-it_solubility_mg": "0.000175", "silicos-it_solubility_mol": "0.000000456", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.18", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.52", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "8.398", "SASA": "657.41", "FOSA": "243.01", "FISA": "142.60", "PISA": "211.06", "WPSA": "60.733", "volume": "1133.77", "donorHB": "3", "accptHB": "6.5", "dip_2_V": "0.062205", "ACxDN_5_SA": "0.0171253", "glob": "0.799858", "QPpolrz": "39.309", "QPlogPC16": "12.348", "QPlogPoct": "21.908", "QPlogPw": "13.863", "QPlogPo_w": "2.878", "QPlogS": "-5.555", "CIQPlogS": "-5.249", "QPlogHERG": "-5.777", "QPPCaco": "440.166", "QPlogBB": "-0.954", "QPPMDCK": "438.366", "QPlogKp": "-3.116", "IP_eV": "8.99", "EA_eV": "1.072", "metab": "6", "QPlogKhsa": "0.232", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "91.114", "SAfluorine": "0", "SAamideO": "0", "NandO": "5", "RuleOfThree": "0", "in34": "0", "in56": "19", "noncon": "3", "Jm": "0.00081762" }, { "gkdb_id": "GKA18-49", "pdb_name": "GKA18-49", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 3.7 & @20mM Glc= 1.92", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "520", "pubchem_id": "53387835", "chembl_id": "CHEMBL1822111", "zinc_id": "ZINC000072181469", "bindingdb id": "", "iupac name": "5-(2-carbamoylphenyl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-ethylthiophene-3-carboxamide", "smiles": "CCc1sc(cc1C(=O)Nc1sc2c(n1)CCC2)c1ccccc1C(=O)N", "inchi": "InChI=1S\/C20H19N3O2S2\/c1-2-15-13(19(25)23-20-22-14-8-5-9-16(14)27-20)10-17(26-15)11-6-3-4-7-12(11)18(21)24\/h3-4,6-7,10H,2,5,8-9H2,1H3,(H2,21,24)(H,22,23,25)", "inchi-key": "PKPOVBDXYFZJMG-UHFFFAOYSA-N", "molecularformula": "C20H19N3O2S2", "molecularweight": "397.51", "heavyatoms": "27", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.25", "rotatablebonds": "6", "h-bondacceptors": "3", "h-bonddonors": "2", "molarrefractivity": "110.13", "tpsa": "141.5", "ilogp": "2.62", "xlogp3": "3.9", "wlogp": "4.08", "mlogp": "2.62", "silicos-it_logp": "6.12", "consensus_logp": "3.87", "esol_logs": "-4.8", "esol_solubility_mg": "0.00624", "esol_solubility_mol": "0.0000157", "esol_class": "Moderately soluble", "ali_logs": "-6.57", "ali_solubility_mg": "0.000107", "ali_solubility_mol": "0.000000269", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.73", "silicos-it_solubility_mg": "0.0000733", "silicos-it_solubility_mol": "0.000000185", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.96", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.65", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.749", "SASA": "677.928", "FOSA": "281.69", "FISA": "142.47", "PISA": "209.78", "WPSA": "43.967", "volume": "1181.65", "donorHB": "3", "accptHB": "6.5", "dip_2_V": "0.050819", "ACxDN_5_SA": "0.016607", "glob": "0.797335", "QPpolrz": "40.571", "QPlogPC16": "12.69", "QPlogPoct": "22.076", "QPlogPw": "13.676", "QPlogPo_w": "3.103", "QPlogS": "-5.656", "CIQPlogS": "-5.521", "QPlogHERG": "-5.812", "QPPCaco": "441.358", "QPlogBB": "-1.064", "QPPMDCK": "355.848", "QPlogKp": "-3.022", "IP_eV": "8.972", "EA_eV": "1.104", "metab": "6", "QPlogKhsa": "0.306", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "92.451", "SAfluorine": "0", "SAamideO": "0", "NandO": "5", "RuleOfThree": "0", "in34": "0", "in56": "19", "noncon": "3", "Jm": "0.00083335" }, { "gkdb_id": "GKA18-50", "pdb_name": "GKA18-50", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 2.29 & @20mM Glc= 1.58", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "522", "pubchem_id": "56682206", "chembl_id": "CHEMBL1822113", "zinc_id": "ZINC000072181350", "bindingdb id": "", "iupac name": "5-(2-carbamoylphenyl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-ethylfuran-3-carboxamide", "smiles": "CCc1oc(cc1C(=O)Nc1sc2c(n1)CCC2)c1ccccc1C(=O)N", "inchi": "InChI=1S\/C20H19N3O3S\/c1-2-15-13(19(25)23-20-22-14-8-5-9-17(14)27-20)10-16(26-15)11-6-3-4-7-12(11)18(21)24\/h3-4,6-7,10H,2,5,8-9H2,1H3,(H2,21,24)(H,22,23,25)", "inchi-key": "PZMIWIKAWLEWJS-UHFFFAOYSA-N", "molecularformula": "C20H19N3O3S", "molecularweight": "381.45", "heavyatoms": "27", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.25", "rotatablebonds": "6", "h-bondacceptors": "4", "h-bonddonors": "2", "molarrefractivity": "104.52", "tpsa": "126.4", "ilogp": "2.48", "xlogp3": "3.28", "wlogp": "3.61", "mlogp": "1.81", "silicos-it_logp": "4.87", "consensus_logp": "3.21", "esol_logs": "-4.31", "esol_solubility_mg": "0.0185", "esol_solubility_mol": "0.0000485", "esol_class": "Moderately soluble", "ali_logs": "-5.61", "ali_solubility_mg": "0.000935", "ali_solubility_mol": "0.00000245", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.69", "silicos-it_solubility_mg": "0.0000775", "silicos-it_solubility_mol": "0.000000203", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.3", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.79", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.042", "SASA": "666.85", "FOSA": "272.80", "FISA": "138.39", "PISA": "218.89", "WPSA": "36.754", "volume": "1166.00", "donorHB": "3", "accptHB": "7", "dip_2_V": "0.042531", "ACxDN_5_SA": "0.0181815", "glob": "0.803409", "QPpolrz": "40.032", "QPlogPC16": "12.515", "QPlogPoct": "22.023", "QPlogPw": "14.174", "QPlogPo_w": "2.839", "QPlogS": "-5.31", "CIQPlogS": "-5.033", "QPlogHERG": "-5.757", "QPPCaco": "482.508", "QPlogBB": "-1.017", "QPPMDCK": "357.763", "QPlogKp": "-2.915", "IP_eV": "8.924", "EA_eV": "0.715", "metab": "6", "QPlogKhsa": "0.195", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "91.596", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "19", "noncon": "3", "Jm": "0.00226999" }, { "gkdb_id": "GKA18-52", "pdb_name": "GKA18-52", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 0.96 & @20mM Glc= 0.96", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "523", "pubchem_id": "56661800", "chembl_id": "CHEMBL1822114", "zinc_id": "ZINC000072141376", "bindingdb id": "", "iupac name": "N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-[2-(dimethylcarbamoyl)phenyl]-2-methylfuran-3-carboxamide", "smiles": "Cc1oc(cc1C(=O)Nc1sc2c(n1)CCC2)c1ccccc1C(=O)N(C)C", "inchi": "InChI=1S\/C21H21N3O3S\/c1-12-15(19(25)23-21-22-16-9-6-10-18(16)28-21)11-17(27-12)13-7-4-5-8-14(13)20(26)24(2)3\/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,22,23,25)", "inchi-key": "NVWABRBTAXKCDG-UHFFFAOYSA-N", "molecularformula": "C21H21N3O3S", "molecularweight": "395.47", "heavyatoms": "28", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.29", "rotatablebonds": "6", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "109.52", "tpsa": "103.6", "ilogp": "2.86", "xlogp3": "3.43", "wlogp": "3.96", "mlogp": "2.03", "silicos-it_logp": "4.88", "consensus_logp": "3.43", "esol_logs": "-4.48", "esol_solubility_mg": "0.0131", "esol_solubility_mol": "0.0000331", "esol_class": "Moderately soluble", "ali_logs": "-5.29", "ali_solubility_mg": "0.00204", "ali_solubility_mol": "0.00000515", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.75", "silicos-it_solubility_mg": "0.0000711", "silicos-it_solubility_mol": "0.00000018", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.28", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.89", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "8.028", "SASA": "683.379", "FOSA": "339.46", "FISA": "89.048", "PISA": "204.48", "WPSA": "50.383", "volume": "1220.10", "donorHB": "1", "accptHB": "7.5", "dip_2_V": "0.052825", "ACxDN_5_SA": "0.0109749", "glob": "0.808044", "QPpolrz": "42.701", "QPlogPC16": "12.221", "QPlogPoct": "20.329", "QPlogPw": "11.568", "QPlogPo_w": "3.605", "QPlogS": "-5.667", "CIQPlogS": "-5.197", "QPlogHERG": "-5.613", "QPPCaco": "1417.27", "QPlogBB": "-0.403", "QPPMDCK": "1361.61", "QPlogKp": "-2.152", "IP_eV": "8.909", "EA_eV": "0.747", "metab": "5", "QPlogKhsa": "0.318", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "19", "noncon": "3", "Jm": "0.00599689" }, { "gkdb_id": "GKA18-6", "pdb_name": "GKA18-6", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 1.35 & @20mM Glc= 1.06", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "477", "pubchem_id": "2471840", "chembl_id": "CHEMBL1821902", "zinc_id": "ZINC000003354638", "bindingdb id": "", "iupac name": "N-(4-cyclohexyl-1,3-thiazol-2-yl)benzamide", "smiles": "O=C(c1ccccc1)Nc1scc(n1)C1CCCCC1", "inchi": "InChI=1S\/C16H18N2OS\/c19-15(13-9-5-2-6-10-13)18-16-17-14(11-20-16)12-7-3-1-4-8-12\/h2,5-6,9-12H,1,3-4,7-8H2,(H,17,18,19)", "inchi-key": "XDROZDYEXSKYNN-UHFFFAOYSA-N", "molecularformula": "C16H18N2OS", "molecularweight": "286.39", "heavyatoms": "20", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.38", "rotatablebonds": "4", "h-bondacceptors": "2", "h-bonddonors": "1", "molarrefractivity": "83.22", "tpsa": "70.23", "ilogp": "2.66", "xlogp3": "4.32", "wlogp": "4.25", "mlogp": "2.95", "silicos-it_logp": "4.38", "consensus_logp": "3.71", "esol_logs": "-4.48", "esol_solubility_mg": "0.00948", "esol_solubility_mol": "0.0000331", "esol_class": "Moderately soluble", "ali_logs": "-5.51", "ali_solubility_mg": "0.000887", "ali_solubility_mol": "0.0000031", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.24", "silicos-it_solubility_mg": "0.00164", "silicos-it_solubility_mol": "0.00000571", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-4.98", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "2.77", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "1", "dipole": "5.111", "SASA": "568.476", "FOSA": "224.41", "FISA": "44.318", "PISA": "247.58", "WPSA": "52.159", "volume": "968.077", "donorHB": "1", "accptHB": "4", "dip_2_V": "0.026983", "ACxDN_5_SA": "0.0070364", "glob": "0.832516", "QPpolrz": "33.669", "QPlogPC16": "9.794", "QPlogPoct": "14.839", "QPlogPw": "8.054", "QPlogPo_w": "3.857", "QPlogS": "-5.099", "CIQPlogS": "-4.066", "QPlogHERG": "-5.423", "QPPCaco": "3763.82", "QPlogBB": "0.145", "QPPMDCK": "4001.90", "QPlogKp": "-1.272", "IP_eV": "9.117", "EA_eV": "0.835", "metab": "2", "QPlogKhsa": "0.394", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "3", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "6", "Jm": "0.12187295" }, { "gkdb_id": "GKA18-7", "pdb_name": "GKA18-7", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 1.6 & @20mM Glc= 1.02", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "478", "pubchem_id": "23132485", "chembl_id": "CHEMBL1821903", "zinc_id": "ZINC000020980453", "bindingdb id": "", "iupac name": "N-(5-amino-1,3-benzothiazol-2-yl)benzamide", "smiles": "Nc1ccc2c(c1)nc(s2)NC(=O)c1ccccc1", "inchi": "InChI=1S\/C14H11N3OS\/c15-10-6-7-12-11(8-10)16-14(19-12)17-13(18)9-4-2-1-3-5-9\/h1-8H,15H2,(H,16,17,18)", "inchi-key": "DAMXWMYCOPYVOH-UHFFFAOYSA-N", "molecularformula": "C14H11N3OS", "molecularweight": "269.32", "heavyatoms": "19", "aromaticheavyatoms": "15", "stereocentres": "0", "fractioncsp3": "0", "rotatablebonds": "3", "h-bondacceptors": "2", "h-bonddonors": "2", "molarrefractivity": "78.24", "tpsa": "96.25", "ilogp": "1.71", "xlogp3": "2.87", "wlogp": "2.95", "mlogp": "2.21", "silicos-it_logp": "3.01", "consensus_logp": "2.55", "esol_logs": "-3.7", "esol_solubility_mg": "0.0532", "esol_solubility_mol": "0.000198", "esol_class": "Soluble", "ali_logs": "-4.55", "ali_solubility_mg": "0.00758", "ali_solubility_mol": "0.0000281", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.13", "silicos-it_solubility_mg": "0.002", "silicos-it_solubility_mol": "0.00000743", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.91", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "0", "synthetic_accessibility": "2.38", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "Yes", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "3.812", "SASA": "516.064", "FOSA": "0", "FISA": "123.21", "PISA": "345.19", "WPSA": "47.657", "volume": "852.051", "donorHB": "2.5", "accptHB": "5", "dip_2_V": "0.017058", "ACxDN_5_SA": "0.0153192", "glob": "0.842244", "QPpolrz": "29.315", "QPlogPC16": "10.211", "QPlogPoct": "16.404", "QPlogPw": "12.089", "QPlogPo_w": "2.082", "QPlogS": "-3.625", "CIQPlogS": "-3.577", "QPlogHERG": "-5.731", "QPPCaco": "672.144", "QPlogBB": "-0.658", "QPPMDCK": "587.387", "QPlogKp": "-2.286", "IP_eV": "8.34", "EA_eV": "0.766", "metab": "2", "QPlogKhsa": "-0.171", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "89.742", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "0", "in34": "0", "in56": "15", "noncon": "0", "Jm": "0.33015050" }, { "gkdb_id": "GKA18-8", "pdb_name": "GKA18-8", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 1.88 & @20mM Glc= 1.17", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "479", "pubchem_id": "1245924", "chembl_id": "CHEMBL1466948", "zinc_id": "ZINC000001054446", "bindingdb id": "BDBM49267", "iupac name": "5-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide", "smiles": "Cc1scc(c1)C(=O)Nc1nc2c(s1)CCCC2", "inchi": "InChI=1S\/C13H14N2OS2\/c1-8-6-9(7-17-8)12(16)15-13-14-10-4-2-3-5-11(10)18-13\/h6-7H,2-5H2,1H3,(H,14,15,16)", "inchi-key": "POCZFCNKSNMGGC-UHFFFAOYSA-N", "molecularformula": "C13H14N2OS2", "molecularweight": "278.39", "heavyatoms": "18", "aromaticheavyatoms": "10", "stereocentres": "0", "fractioncsp3": "0.38", "rotatablebonds": "3", "h-bondacceptors": "2", "h-bonddonors": "1", "molarrefractivity": "76.6", "tpsa": "98.47", "ilogp": "2.5", "xlogp3": "3.28", "wlogp": "3.45", "mlogp": "2.23", "silicos-it_logp": "5.22", "consensus_logp": "3.34", "esol_logs": "-3.85", "esol_solubility_mg": "0.0397", "esol_solubility_mol": "0.000143", "esol_class": "Soluble", "ali_logs": "-5.02", "ali_solubility_mg": "0.00264", "ali_solubility_mol": "0.00000949", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.58", "silicos-it_solubility_mg": "0.00741", "silicos-it_solubility_mol": "0.0000266", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.67", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "3.09", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "1", "dipole": "4.381", "SASA": "538.972", "FOSA": "288.65", "FISA": "60.385", "PISA": "95.182", "WPSA": "94.755", "volume": "895.423", "donorHB": "1", "accptHB": "4", "dip_2_V": "0.021439", "ACxDN_5_SA": "0.0074215", "glob": "0.833587", "QPpolrz": "29.306", "QPlogPC16": "8.405", "QPlogPoct": "13.269", "QPlogPw": "7.071", "QPlogPo_w": "3.273", "QPlogS": "-4.764", "CIQPlogS": "-3.856", "QPlogHERG": "-4.679", "QPPCaco": "2650.15", "QPlogBB": "0.096", "QPPMDCK": "4687.29", "QPlogKp": "-2.105", "IP_eV": "8.974", "EA_eV": "0.892", "metab": "5", "QPlogKhsa": "0.2", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "3", "RuleOfThree": "0", "in34": "0", "in56": "14", "noncon": "4", "Jm": "0.03763260" }, { "gkdb_id": "GKA18-9", "pdb_name": "GKA18-9", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @5mM Glc= 1.99 & @20mM Glc= 1.14", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "4SC AG (Planneg-Martinsried, GERMANY)", "primaryreference": "Lang, M. et al. Discovery and hit-to-lead optimization of novel allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2011)", "doi": "doi:10.1016\/j.bmcl.2011.06.128", "indexval": "480", "pubchem_id": "4880864", "chembl_id": "CHEMBL1821904", "zinc_id": "ZINC000006874546", "bindingdb id": "", "iupac name": "2,5-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-3-carboxamide", "smiles": "Cc1oc(c(c1)C(=O)Nc1nc2c(s1)CCCC2)C", "inchi": "InChI=1S\/C14H16N2O2S\/c1-8-7-10(9(2)18-8)13(17)16-14-15-11-5-3-4-6-12(11)19-14\/h7H,3-6H2,1-2H3,(H,15,16,17)", "inchi-key": "MQYSKLYEHUANQV-UHFFFAOYSA-N", "molecularformula": "C14H16N2O2S", "molecularweight": "276.35", "heavyatoms": "19", "aromaticheavyatoms": "10", "stereocentres": "0", "fractioncsp3": "0.43", "rotatablebonds": "3", "h-bondacceptors": "3", "h-bonddonors": "1", "molarrefractivity": "75.96", "tpsa": "83.37", "ilogp": "2.67", "xlogp3": "3.07", "wlogp": "3.29", "mlogp": "1.64", "silicos-it_logp": "4.46", "consensus_logp": "3.03", "esol_logs": "-3.68", "esol_solubility_mg": "0.0579", "esol_solubility_mol": "0.000209", "esol_class": "Soluble", "ali_logs": "-4.49", "ali_solubility_mg": "0.00899", "ali_solubility_mol": "0.0000325", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.91", "silicos-it_solubility_mg": "0.00342", "silicos-it_solubility_mol": "0.0000124", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.81", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "3.31", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "1", "dipole": "4.946", "SASA": "546.459", "FOSA": "377.79", "FISA": "52.721", "PISA": "69.185", "WPSA": "46.754", "volume": "914.634", "donorHB": "1", "accptHB": "4.5", "dip_2_V": "0.026746", "ACxDN_5_SA": "0.0082348", "glob": "0.833883", "QPpolrz": "29.826", "QPlogPC16": "8.026", "QPlogPoct": "13.48", "QPlogPw": "7.336", "QPlogPo_w": "3.031", "QPlogS": "-4.516", "CIQPlogS": "-3.628", "QPlogHERG": "-4.55", "QPPCaco": "3132.87", "QPlogBB": "0.052", "QPPMDCK": "3065.65", "QPlogKp": "-2.055", "IP_eV": "8.867", "EA_eV": "0.704", "metab": "6", "QPlogKhsa": "0.157", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "0", "in34": "0", "in56": "14", "noncon": "4", "Jm": "0.07411223" }, { "gkdb_id": "GKA1-9", "pdb_name": "GKA1-9", "ec50_2.5": "", "ec50_5": "No activity (@30\u03bcM GKA)", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "No activation @ 30 \u03bcM of GKA", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2005", "companyinstitution": "OSI Pharmaceuticals (USA); Prosidion Limited (UK)", "primaryreference": "Castelhano, A. L. et al. Glucokinase-activating ureas. Bioorganic Med. Chem. Lett. (2005) ", "doi": "doi:10.1016\/j.bmcl.2004.12.083", "indexval": "22", "pubchem_id": "86041973", "chembl_id": "", "zinc_id": "ZINC000225962979", "bindingdb id": "", "iupac name": "1-(cyclopentylmethyl)-1-(3,4-difluorophenyl)-3-pyridin-2-ylurea", "smiles": "O=C(N(c1ccc(c(c1)F)F)CC1CCCC1)Nc1ccccn1", "inchi": "InChI=1S\/C18H19F2N3O\/c19-15-9-8-14(11-16(15)20)23(12-13-5-1-2-6-13)18(24)22-17-7-3-4-10-21-17\/h3-4,7-11,13H,1-2,5-6,12H2,(H,21,22,24)", "inchi-key": "UEUFRUDJJVVYMO-UHFFFAOYSA-N", "molecularformula": "C18H19F2N3O", "molecularweight": "331.36", "heavyatoms": "24", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.33", "rotatablebonds": "6", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "89.7", "tpsa": "45.23", "ilogp": "3.03", "xlogp3": "3.96", "wlogp": "5.24", "mlogp": "4.12", "silicos-it_logp": "3.34", "consensus_logp": "3.94", "esol_logs": "-4.36", "esol_solubility_mg": "0.0144", "esol_solubility_mol": "0.0000433", "esol_class": "Moderately soluble", "ali_logs": "-4.61", "ali_solubility_mg": "0.00813", "ali_solubility_mol": "0.0000245", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.97", "silicos-it_solubility_mg": "0.000353", "silicos-it_solubility_mol": "0.00000107", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "No", "log _kp": "-5.51", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "2.71", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "1", "dipole": "3.456", "SASA": "601.296", "FOSA": "204.36", "FISA": "42.107", "PISA": "266.07", "WPSA": "88.757", "volume": "1049.75", "donorHB": "1", "accptHB": "3", "dip_2_V": "0.011378", "ACxDN_5_SA": "0.0049892", "glob": "0.830746", "QPpolrz": "35.83", "QPlogPC16": "9.764", "QPlogPoct": "14.989", "QPlogPw": "8.5", "QPlogPo_w": "4.337", "QPlogS": "-5.127", "CIQPlogS": "-4.789", "QPlogHERG": "-4.165", "QPPCaco": "2612.64", "QPlogBB": "0.133", "QPPMDCK": "6689.77", "QPlogKp": "-0.974", "IP_eV": "9.233", "EA_eV": "0.822", "metab": "2", "QPlogKhsa": "0.403", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "88.757", "SAamideO": "22.552", "NandO": "4", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "5", "Jm": "0.26227442" }, { "gkdb_id": "GKA19-12a", "pdb_name": "GKA19-12a", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK fold activation @4mM Glc= 0.5", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "Chinese Academy of Medical Sciences (Beijing, CHINA)", "primaryreference": "Li, Y. Q. et al. Design, synthesis and biological evaluation of novel glucokinase activators. Chinese Chem. Lett. 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Q. et al. Design, synthesis and biological evaluation of novel glucokinase activators. Chinese Chem. Lett. 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Q. et al. Design, synthesis and biological evaluation of novel glucokinase activators. Chinese Chem. Lett. 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Q. et al. Design, synthesis and biological evaluation of novel glucokinase activators. Chinese Chem. Lett. 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Q. et al. Design, synthesis and biological evaluation of novel glucokinase activators. Chinese Chem. Lett. 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Q. et al. Design, synthesis and biological evaluation of novel glucokinase activators. Chinese Chem. Lett. 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Q. et al. Design, synthesis and biological evaluation of novel glucokinase activators. Chinese Chem. Lett. 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Q. et al. Design, synthesis and biological evaluation of novel glucokinase activators. Chinese Chem. Lett. 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Q. et al. Design, synthesis and biological evaluation of novel glucokinase activators. Chinese Chem. Lett. 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Q. et al. Design, synthesis and biological evaluation of novel glucokinase activators. Chinese Chem. Lett. 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Q. et al. Design, synthesis and biological evaluation of novel glucokinase activators. Chinese Chem. Lett. 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Q. et al. Design, synthesis and biological evaluation of novel glucokinase activators. Chinese Chem. Lett. 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Q. et al. Design, synthesis and biological evaluation of novel glucokinase activators. Chinese Chem. Lett. (2011)", "doi": "doi:10.1016\/j.cclet.2010.07.023", "indexval": "527", "pubchem_id": "141216514", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "5-[(3-fluorophenyl)methoxy]-2-hydroxy-N-pyridin-2-ylbenzamide", "smiles": "Fc1cccc(c1)COc1ccc(c(c1)C(=O)Nc1ccccn1)O", "inchi": "InChI=1S\/C19H15FN2O3\/c20-14-5-3-4-13(10-14)12-25-15-7-8-17(23)16(11-15)19(24)22-18-6-1-2-9-21-18\/h1-11,23H,12H2,(H,21,22,24)", "inchi-key": "ISJFHTOVZGIKBH-UHFFFAOYSA-N", "molecularformula": "C19H15FN2O3", "molecularweight": "338.33", "heavyatoms": "25", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.05", "rotatablebonds": "6", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "91.41", "tpsa": "71.45", "ilogp": "2.63", "xlogp3": "3.78", "wlogp": "3.84", "mlogp": "2.64", "silicos-it_logp": "3.47", "consensus_logp": "3.27", "esol_logs": "-4.46", "esol_solubility_mg": "0.0118", "esol_solubility_mol": "0.000035", "esol_class": "Moderately soluble", "ali_logs": "-4.97", "ali_solubility_mg": "0.00359", "ali_solubility_mol": "0.0000106", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.88", "silicos-it_solubility_mg": "0.0000449", "silicos-it_solubility_mol": "0.000000133", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.68", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "2.45", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "4.926", "SASA": "623.514", "FOSA": "23.332", "FISA": "95.175", "PISA": "458.21", "WPSA": "46.795", "volume": "1060.87", "donorHB": "1", "accptHB": "4", "dip_2_V": "0.022874", "ACxDN_5_SA": "0.0064153", "glob": "0.806791", "QPpolrz": "36.825", "QPlogPC16": "11.848", "QPlogPoct": "16.248", "QPlogPw": "9.081", "QPlogPo_w": "4.309", "QPlogS": "-5.405", "CIQPlogS": "-5.566", "QPlogHERG": "-6.844", "QPPCaco": "1239.80", "QPlogBB": "-0.658", "QPPMDCK": "1126.15", "QPlogKp": "-1.083", "IP_eV": "9.054", "EA_eV": "0.506", "metab": "5", "QPlogKhsa": "0.466", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "46.795", "SAamideO": "0", "NandO": "5", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.10983275" }, { "gkdb_id": "GKA20-18", "pdb_name": "GKA20-18", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (mean of >2 independent assays)= 212\u00b181 nM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Designing glucokinase activators with reduced hypoglycemia risk: Discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4- yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus. 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A. et al. Designing glucokinase activators with reduced hypoglycemia risk: Discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4- yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus. 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A. et al. Designing glucokinase activators with reduced hypoglycemia risk: Discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4- yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus. 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A. et al. Designing glucokinase activators with reduced hypoglycemia risk: Discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4- yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus. 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A. et al. Designing glucokinase activators with reduced hypoglycemia risk: Discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4- yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus. 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A. et al. Designing glucokinase activators with reduced hypoglycemia risk: Discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4- yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus. 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A. et al. Designing glucokinase activators with reduced hypoglycemia risk: Discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4- yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus. 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A. et al. Designing glucokinase activators with reduced hypoglycemia risk: Discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4- yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus. 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A. et al. Designing glucokinase activators with reduced hypoglycemia risk: Discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4- yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus. 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A. et al. Designing glucokinase activators with reduced hypoglycemia risk: Discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4- yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus. 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A. et al. Designing glucokinase activators with reduced hypoglycemia risk: Discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4- yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus. 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A. et al. Designing glucokinase activators with reduced hypoglycemia risk: Discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4- yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus. 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A. et al. Designing glucokinase activators with reduced hypoglycemia risk: Discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4- yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus. 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A. et al. Designing glucokinase activators with reduced hypoglycemia risk: Discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4- yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus. 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A. et al. Designing glucokinase activators with reduced hypoglycemia risk: Discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4- yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus. 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A. et al. Designing glucokinase activators with reduced hypoglycemia risk: Discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4- yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus. 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A. et al. Designing glucokinase activators with reduced hypoglycemia risk: Discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4- yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus. 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A. et al. Designing glucokinase activators with reduced hypoglycemia risk: Discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4- yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus. 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A. et al. Designing glucokinase activators with reduced hypoglycemia risk: Discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4- yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus. 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A. et al. Designing glucokinase activators with reduced hypoglycemia risk: Discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4- yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus. Medchemcomm (2011)", "doi": "doi:10.1039\/c1md00116g", "indexval": "557", "pubchem_id": "90665752", "chembl_id": "CHEMBL3218496", "zinc_id": "ZINC000169329222", "bindingdb id": "", "iupac name": "N,N-dimethyl-5-[[2-methyl-6-(pyrazin-2-ylcarbamoyl)-1-benzofuran-4-yl]oxy]pyrazine-2-carboxamide", "smiles": "Cc1oc2c(c1)c(Oc1cnc(cn1)C(=O)N(C)C)cc(c2)C(=O)Nc1cnccn1", "inchi": "InChI=1S\/C21H18N6O4\/c1-12-6-14-16(30-12)7-13(20(28)26-18-10-22-4-5-23-18)8-17(14)31-19-11-24-15(9-25-19)21(29)27(2)3\/h4-11H,1-3H3,(H,23,26,28)", "inchi-key": "DKTFXJGJQGFKCW-UHFFFAOYSA-N", "molecularformula": "C21H18N6O4", "molecularweight": "418.41", "heavyatoms": "31", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.14", "rotatablebonds": "7", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "110.99", "tpsa": "123.3", "ilogp": "2.29", "xlogp3": "1.27", "wlogp": "2.88", "mlogp": "-0.38", "silicos-it_logp": "2", "consensus_logp": "1.61", "esol_logs": "-3.27", "esol_solubility_mg": "0.223", "esol_solubility_mol": "0.000533", "esol_class": "Soluble", "ali_logs": "-3.46", "ali_solubility_mg": "0.145", "ali_solubility_mol": "0.000347", "ali_class": "Soluble", "silicos-it_logsw": "-6.92", "silicos-it_solubility_mg": "0.0000497", "silicos-it_solubility_mol": "0.000000119", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.95", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.63", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "Yes", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.976", "SASA": "709.681", "FOSA": "231.82", "FISA": "168.54", "PISA": "309.30", "WPSA": "0", "volume": "1258.39", "donorHB": "1", "accptHB": "11", "dip_2_V": "0.064021", "ACxDN_5_SA": "0.0154999", "glob": "0.794292", "QPpolrz": "43.95", "QPlogPC16": "13.557", "QPlogPoct": "23.008", "QPlogPw": "15.874", "QPlogPo_w": "1.731", "QPlogS": "-4.24", "CIQPlogS": "-4.554", "QPlogHERG": "-6.336", "QPPCaco": "249.779", "QPlogBB": "-1.519", "QPPMDCK": "110.453", "QPlogKp": "-3.056", "IP_eV": "9.342", "EA_eV": "1.144", "metab": "8", "QPlogKhsa": "-0.396", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "79.994", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.02116255" }, { "gkdb_id": "GKA20-46", "pdb_name": "GKA20-46", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (mean of >2 independent assays)= 127\u00b143 nM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2011", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Designing glucokinase activators with reduced hypoglycemia risk: Discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4- yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus. 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A. et al. Designing glucokinase activators with reduced hypoglycemia risk: Discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4- yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus. 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A. et al. Designing glucokinase activators with reduced hypoglycemia risk: Discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4- yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus. 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G. et al. Design of a potent, soluble glucokinase activator with increased pharmacokinetic half-life. Bioorganic Med. Chem. Lett. 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Discovery, synthesis and biological evaluation of novel glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery, synthesis and biological evaluation of novel glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery, synthesis and biological evaluation of novel glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery, synthesis and biological evaluation of novel glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery, synthesis and biological evaluation of novel glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery, synthesis and biological evaluation of novel glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery, synthesis and biological evaluation of novel glucokinase activators. Bioorganic Med. Chem. Lett. 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Novel N-(pyrimidin-4-yl)thiazol-2-amine derivatives as dual-action hypoglycemic agents that activate GK and PPAR\u03b3. Acta Pharm. Sin. 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Novel N-(pyrimidin-4-yl)thiazol-2-amine derivatives as dual-action hypoglycemic agents that activate GK and PPAR\u03b3. Acta Pharm. Sin. 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Novel N-(pyrimidin-4-yl)thiazol-2-amine derivatives as dual-action hypoglycemic agents that activate GK and PPAR\u03b3. Acta Pharm. Sin. 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Novel N-(pyrimidin-4-yl)thiazol-2-amine derivatives as dual-action hypoglycemic agents that activate GK and PPAR\u03b3. Acta Pharm. Sin. 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Novel N-(pyrimidin-4-yl)thiazol-2-amine derivatives as dual-action hypoglycemic agents that activate GK and PPAR\u03b3. Acta Pharm. Sin. 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Novel N-(pyrimidin-4-yl)thiazol-2-amine derivatives as dual-action hypoglycemic agents that activate GK and PPAR\u03b3. Acta Pharm. Sin. 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Discovery, synthesis and biological evaluation of novel glucokinase activators. Bioorganic Med. Chem. Lett. 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The discovery of a novel series of glucokinase activators based on a pyrazolopyrimidine scaffold. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.10.090", "indexval": "602", "pubchem_id": "57504293", "chembl_id": "CHEMBL2206781", "zinc_id": "ZINC000095558216", "bindingdb id": "BDBM50402959", "iupac name": "2-[1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl-4-methoxy-N-(4-methyl-1,3-thiazol-2-yl)butanamide", "smiles": "COCCC(C(=O)Nc1scc(n1)C)Sc1ncnc2c1cnn2c1ccccc1Cl", "inchi": "InChI=1S\/C20H19ClN6O2S2\/c1-12-10-30-20(25-12)26-18(28)16(7-8-29-2)31-19-13-9-24-27(17(13)22-11-23-19)15-6-4-3-5-14(15)21\/h3-6,9-11,16H,7-8H2,1-2H3,(H,25,26,28)", "inchi-key": "IMPYIOYTNMCHNW-UHFFFAOYSA-N", "molecularformula": "C20H19ClN6O2S2", "molecularweight": "474.99", "heavyatoms": "31", "aromaticheavyatoms": "20", "stereocentres": "1", "fractioncsp3": "0.25", "rotatablebonds": "9", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "123.37", "tpsa": "148.3", "ilogp": "3.32", "xlogp3": "4.23", "wlogp": "4.18", "mlogp": "2.36", "silicos-it_logp": "4.24", "consensus_logp": "3.66", "esol_logs": "-5.33", "esol_solubility_mg": "0.00221", "esol_solubility_mol": "0.00000464", "esol_class": "Moderately soluble", "ali_logs": "-7.06", "ali_solubility_mg": "0.0000417", "ali_solubility_mol": "8.79E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.22", "silicos-it_solubility_mg": "0.0000286", "silicos-it_solubility_mol": "6.01E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.19", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.91", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "7.277", "SASA": "755.381", "FOSA": "246.65", "FISA": "79.789", "PISA": "292.56", "WPSA": "136.37", "volume": "1350.98", "donorHB": "1", "accptHB": "8.7", "dip_2_V": "0.039198", "ACxDN_5_SA": "0.0115174", "glob": "0.782405", "QPpolrz": "46.212", "QPlogPC16": "14.697", "QPlogPoct": "22.333", "QPlogPw": "12.607", "QPlogPo_w": "4.394", "QPlogS": "-6.181", "CIQPlogS": "-6.567", "QPlogHERG": "-6.448", "QPPCaco": "1734.84", "QPlogBB": "-0.393", "QPPMDCK": "5012.27", "QPlogKp": "-1.287", "IP_eV": "9.153", "EA_eV": "1.545", "metab": "5", "QPlogKhsa": "0.23", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "0", "Jm": "0.01616044" }, { "gkdb_id": "GKA23-11", "pdb_name": "GKA23-11", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "pEC50= 5.5", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "AstraZeneca (UK)", "primaryreference": "Bonn, P. et al. The discovery of a novel series of glucokinase activators based on a pyrazolopyrimidine scaffold. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.10.090", "indexval": "603", "pubchem_id": "57504292", "chembl_id": "CHEMBL2206782", "zinc_id": "ZINC000095559417", "bindingdb id": "BDBM50402958", "iupac name": "2-[1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl-4-(2-methoxyethoxy)-N-(4-methyl-1,3-thiazol-2-yl)butanamide", "smiles": "COCCOCCC(C(=O)Nc1scc(n1)C)Sc1ncnc2c1cnn2c1ccccc1Cl", "inchi": "InChI=1S\/C22H23ClN6O3S2\/c1-14-12-33-22(27-14)28-20(30)18(7-8-32-10-9-31-2)34-21-15-11-26-29(19(15)24-13-25-21)17-6-4-3-5-16(17)23\/h3-6,11-13,18H,7-10H2,1-2H3,(H,27,28,30)", "inchi-key": "UCAPSJQMCJPDEI-UHFFFAOYSA-N", "molecularformula": "C22H23ClN6O3S2", "molecularweight": "519.04", "heavyatoms": "34", "aromaticheavyatoms": "20", "stereocentres": "1", "fractioncsp3": "0.32", "rotatablebonds": "12", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "134.07", "tpsa": "157.5", "ilogp": "3.79", "xlogp3": "4.08", "wlogp": "4.2", "mlogp": "2.01", "silicos-it_logp": "4.58", "consensus_logp": "3.73", "esol_logs": "-5.27", "esol_solubility_mg": "0.00278", "esol_solubility_mol": "0.00000535", "esol_class": "Moderately soluble", "ali_logs": "-7.09", "ali_solubility_mg": "0.0000418", "ali_solubility_mol": "8.05E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.72", "silicos-it_solubility_mg": "0.00000984", "silicos-it_solubility_mol": "0.000000019", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.57", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.21", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "7.811", "SASA": "839.661", "FOSA": "342.25", "FISA": "75.318", "PISA": "293.89", "WPSA": "128.20", "volume": "1494.72", "donorHB": "1", "accptHB": "10.4", "dip_2_V": "0.040823", "ACxDN_5_SA": "0.0123859", "glob": "0.752954", "QPpolrz": "50.051", "QPlogPC16": "16.167", "QPlogPoct": "24.348", "QPlogPw": "13.799", "QPlogPo_w": "4.543", "QPlogS": "-6.451", "CIQPlogS": "-6.756", "QPlogHERG": "-6.931", "QPPCaco": "1912.75", "QPlogBB": "-0.61", "QPPMDCK": "5024.31", "QPlogKp": "-0.912", "IP_eV": "9.127", "EA_eV": "1.713", "metab": "6", "QPlogKhsa": "0.103", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "0", "Jm": "0.02250664" }, { "gkdb_id": "GKA23-12", "pdb_name": "GKA23-12", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "pEC50= <4", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "AstraZeneca (UK)", "primaryreference": "Bonn, P. et al. The discovery of a novel series of glucokinase activators based on a pyrazolopyrimidine scaffold. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.10.090", "indexval": "604", "pubchem_id": "71450638", "chembl_id": "CHEMBL2206783", "zinc_id": "ZINC000095558521", "bindingdb id": "BDBM50402957", "iupac name": "2-[1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)-2-phenylacetamide", "smiles": "O=C(C(c1ccccc1)Sc1ncnc2c1cnn2c1ccccc1Cl)Nc1scc(n1)C", "inchi": "InChI=1S\/C23H17ClN6OS2\/c1-14-12-32-23(28-14)29-21(31)19(15-7-3-2-4-8-15)33-22-16-11-27-30(20(16)25-13-26-22)18-10-6-5-9-17(18)24\/h2-13,19H,1H3,(H,28,29,31)", "inchi-key": "MZWFEILTEMHKEQ-UHFFFAOYSA-N", "molecularformula": "C23H17ClN6OS2", "molecularweight": "493", "heavyatoms": "33", "aromaticheavyatoms": "26", "stereocentres": "1", "fractioncsp3": "0.09", "rotatablebonds": "7", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "132.35", "tpsa": "139.1", "ilogp": "3.45", "xlogp3": "5.68", "wlogp": "5.19", "mlogp": "3.58", "silicos-it_logp": "4.93", "consensus_logp": "4.57", "esol_logs": "-6.6", "esol_solubility_mg": "0.000125", "esol_solubility_mol": "0.000000253", "esol_class": "Poorly soluble", "ali_logs": "-8.37", "ali_solubility_mg": "0.00000212", "ali_solubility_mol": "4.29E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.78", "silicos-it_solubility_mg": "0.000000816", "silicos-it_solubility_mol": "1.66E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.27", "lipinski_violations": "0", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.84", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "5.357", "SASA": "756.497", "FOSA": "97.435", "FISA": "74.46", "PISA": "475.48", "WPSA": "109.11", "volume": "1377.63", "donorHB": "1", "accptHB": "7", "dip_2_V": "0.020832", "ACxDN_5_SA": "0.0092532", "glob": "0.791492", "QPpolrz": "50.309", "QPlogPC16": "15.968", "QPlogPoct": "22.852", "QPlogPw": "12.575", "QPlogPo_w": "5.442", "QPlogS": "-7.073", "CIQPlogS": "-7.997", "QPlogHERG": "-7.173", "QPPCaco": "1948.91", "QPlogBB": "-0.262", "QPPMDCK": "4030.22", "QPlogKp": "-0.737", "IP_eV": "9.133", "EA_eV": "1.32", "metab": "5", "QPlogKhsa": "0.749", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "26", "noncon": "0", "Jm": "0.00764648" }, { "gkdb_id": "GKA23-13", "pdb_name": "GKA23-13", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "pEC50= 5.8", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "AstraZeneca (UK)", "primaryreference": "Bonn, P. et al. The discovery of a novel series of glucokinase activators based on a pyrazolopyrimidine scaffold. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.10.090", "indexval": "605", "pubchem_id": "71463148", "chembl_id": "CHEMBL2206784", "zinc_id": "ZINC000095562230", "bindingdb id": "BDBM50402956", "iupac name": "2-[1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-(4-methyl-1,3-thiazol-2-yl)acetamide", "smiles": "O=C(Nc1scc(n1)C)COc1ncnc2c1cnn2c1ccccc1Cl", "inchi": "InChI=1S\/C17H13ClN6O2S\/c1-10-8-27-17(22-10)23-14(25)7-26-16-11-6-21-24(15(11)19-9-20-16)13-5-3-2-4-12(13)18\/h2-6,8-9H,7H2,1H3,(H,22,23,25)", "inchi-key": "JDRKXBDWRQLPCD-UHFFFAOYSA-N", "molecularformula": "C17H13ClN6O2S", "molecularweight": "400.84", "heavyatoms": "27", "aromaticheavyatoms": "20", "stereocentres": "0", "fractioncsp3": "0.12", "rotatablebonds": "6", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "102.63", "tpsa": "123.0", "ilogp": "2.36", "xlogp3": "3.44", "wlogp": "3.06", "mlogp": "2.08", "silicos-it_logp": "3.15", "consensus_logp": "2.82", "esol_logs": "-4.64", "esol_solubility_mg": "0.00909", "esol_solubility_mol": "0.0000227", "esol_class": "Moderately soluble", "ali_logs": "-5.71", "ali_solubility_mg": "0.00079", "ali_solubility_mol": "0.00000197", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.34", "silicos-it_solubility_mg": "0.000182", "silicos-it_solubility_mol": "0.000000455", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.3", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "5.031", "SASA": "680.046", "FOSA": "130.32", "FISA": "104.95", "PISA": "335.03", "WPSA": "109.72", "volume": "1159.47", "donorHB": "1", "accptHB": "7", "dip_2_V": "0.021827", "ACxDN_5_SA": "0.0102934", "glob": "0.784875", "QPpolrz": "40.879", "QPlogPC16": "13.122", "QPlogPoct": "19.433", "QPlogPw": "11.864", "QPlogPo_w": "3.692", "QPlogS": "-5.893", "CIQPlogS": "-5.76", "QPlogHERG": "-6.611", "QPPCaco": "1001.35", "QPlogBB": "-0.544", "QPPMDCK": "1977.31", "QPlogKp": "-1.89", "IP_eV": "9.196", "EA_eV": "1.04", "metab": "5", "QPlogKhsa": "0.203", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "0", "Jm": "0.00660798" }, { "gkdb_id": "GKA23-14", "pdb_name": "GKA23-14", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "pEC50= 6.9", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "AstraZeneca (UK)", "primaryreference": "Bonn, P. et al. The discovery of a novel series of glucokinase activators based on a pyrazolopyrimidine scaffold. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.10.090", "indexval": "606", "pubchem_id": "59279533", "chembl_id": "", "zinc_id": "ZINC000095560556", "bindingdb id": "", "iupac name": "(2R)-2-[1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-(4-methyl-1,3-thiazol-2-yl)hexanamide", "smiles": "CCCC[C@H](C(=O)Nc1scc(n1)C)Oc1ncnc2c1cnn2c1ccccc1Cl", "inchi": "InChI=1S\/C21H21ClN6O2S\/c1-3-4-9-17(19(29)27-21-26-13(2)11-31-21)30-20-14-10-25-28(18(14)23-12-24-20)16-8-6-5-7-15(16)22\/h5-8,10-12,17H,3-4,9H2,1-2H3,(H,26,27,29)\/t17-\/m1\/s1", "inchi-key": "XLXVHERKNSKEAY-QGZVFWFLSA-N", "molecularformula": "C21H21ClN6O2S", "molecularweight": "456.95", "heavyatoms": "31", "aromaticheavyatoms": "20", "stereocentres": "1", "fractioncsp3": "0.29", "rotatablebonds": "9", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "121.86", "tpsa": "123.0", "ilogp": "3.5", "xlogp3": "5.27", "wlogp": "4.62", "mlogp": "2.98", "silicos-it_logp": "4.53", "consensus_logp": "4.18", "esol_logs": "-5.88", "esol_solubility_mg": "0.000607", "esol_solubility_mol": "0.00000133", "esol_class": "Moderately soluble", "ali_logs": "-7.6", "ali_solubility_mg": "0.0000114", "ali_solubility_mol": "2.49E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.53", "silicos-it_solubility_mg": "0.0000134", "silicos-it_solubility_mol": "2.92E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.35", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.89", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "6.836", "SASA": "775.038", "FOSA": "288.90", "FISA": "61.761", "PISA": "314.94", "WPSA": "109.42", "volume": "1369.56", "donorHB": "1", "accptHB": "7", "dip_2_V": "0.034122", "ACxDN_5_SA": "0.0090318", "glob": "0.769538", "QPpolrz": "47.169", "QPlogPC16": "14.779", "QPlogPoct": "21.437", "QPlogPw": "11", "QPlogPo_w": "5.281", "QPlogS": "-7.078", "CIQPlogS": "-6.899", "QPlogHERG": "-6.763", "QPPCaco": "2571.71", "QPlogBB": "-0.285", "QPPMDCK": "5460.15", "QPlogKp": "-0.876", "IP_eV": "9.093", "EA_eV": "0.782", "metab": "5", "QPlogKhsa": "0.631", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "0", "Jm": "0.00508200" }, { "gkdb_id": "GKA23-15 (-R)", "pdb_name": "GKA23-15__-R_", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "pEC50= 5", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "AstraZeneca (UK)", "primaryreference": "Bonn, P. et al. The discovery of a novel series of glucokinase activators based on a pyrazolopyrimidine scaffold. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.10.090", "indexval": "608", "pubchem_id": "57504265", "chembl_id": "", "zinc_id": "ZINC000068198683", "bindingdb id": "", "iupac name": "(2R)-2-[1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxy-4-methoxy-N-(5-methylpyridin-2-yl)butanamide", "smiles": "COCC[C@H](C(=O)Nc1ccc(cn1)C)Oc1ncnc2c1cnn2c1ccccc1Cl", "inchi": "InChI=1S\/C22H21ClN6O3\/c1-14-7-8-19(24-11-14)28-21(30)18(9-10-31-2)32-22-15-12-27-29(20(15)25-13-26-22)17-6-4-3-5-16(17)23\/h3-8,11-13,18H,9-10H2,1-2H3,(H,24,28,30)\/t18-\/m1\/s1", "inchi-key": "QOSFZTVPVNEQRB-GOSISDBHSA-N", "molecularformula": "C22H21ClN6O3", "molecularweight": "452.89", "heavyatoms": "32", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.23", "rotatablebonds": "9", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "120.26", "tpsa": "104.0", "ilogp": "2.98", "xlogp3": "3.55", "wlogp": "3.4", "mlogp": "1.98", "silicos-it_logp": "3.04", "consensus_logp": "2.99", "esol_logs": "-4.78", "esol_solubility_mg": "0.00758", "esol_solubility_mol": "0.0000167", "esol_class": "Moderately soluble", "ali_logs": "-5.42", "ali_solubility_mg": "0.00172", "ali_solubility_mol": "0.0000038", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.61", "silicos-it_solubility_mg": "0.0000112", "silicos-it_solubility_mol": "2.48E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.54", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.73", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "5.924", "SASA": "769.251", "FOSA": "265.88", "FISA": "62.047", "PISA": "385.01", "WPSA": "56.307", "volume": "1366.19", "donorHB": "1", "accptHB": "8.2", "dip_2_V": "0.025686", "ACxDN_5_SA": "0.0106597", "glob": "0.774057", "QPpolrz": "47.703", "QPlogPC16": "14.844", "QPlogPoct": "22.029", "QPlogPw": "12.628", "QPlogPo_w": "4.624", "QPlogS": "-6.271", "CIQPlogS": "-6.385", "QPlogHERG": "-7.024", "QPPCaco": "2555.7", "QPlogBB": "-0.411", "QPPMDCK": "2775.06", "QPlogKp": "-0.635", "IP_eV": "8.985", "EA_eV": "0.67", "metab": "6", "QPlogKhsa": "0.371", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.05630512" }, { "gkdb_id": "GKA23-15 (racemic)", "pdb_name": "GKA23-15__racemic_", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "pEC50= 7", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "AstraZeneca (UK)", "primaryreference": "Bonn, P. et al. The discovery of a novel series of glucokinase activators based on a pyrazolopyrimidine scaffold. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.10.090", "indexval": "607", "pubchem_id": "57504265", "chembl_id": "", "zinc_id": "ZINC000068198683", "bindingdb id": "", "iupac name": "(2R)-2-[1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxy-4-methoxy-N-(5-methylpyridin-2-yl)butanamide", "smiles": "COCC[C@H](C(=O)Nc1ccc(cn1)C)Oc1ncnc2c1cnn2c1ccccc1Cl", "inchi": "InChI=1S\/C22H21ClN6O3\/c1-14-7-8-19(24-11-14)28-21(30)18(9-10-31-2)32-22-15-12-27-29(20(15)25-13-26-22)17-6-4-3-5-16(17)23\/h3-8,11-13,18H,9-10H2,1-2H3,(H,24,28,30)\/t18-\/m1\/s1", "inchi-key": "QOSFZTVPVNEQRB-GOSISDBHSA-N", "molecularformula": "C22H21ClN6O3", "molecularweight": "452.89", "heavyatoms": "32", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.23", "rotatablebonds": "9", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "120.26", "tpsa": "104.0", "ilogp": "2.98", "xlogp3": "3.55", "wlogp": "3.4", "mlogp": "1.98", "silicos-it_logp": "3.04", "consensus_logp": "2.99", "esol_logs": "-4.78", "esol_solubility_mg": "0.00758", "esol_solubility_mol": "0.0000167", "esol_class": "Moderately soluble", "ali_logs": "-5.42", "ali_solubility_mg": "0.00172", "ali_solubility_mol": "0.0000038", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.61", "silicos-it_solubility_mg": "0.0000112", "silicos-it_solubility_mol": "2.48E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.54", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.73", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "5.924", "SASA": "769.251", "FOSA": "265.88", "FISA": "62.047", "PISA": "385.01", "WPSA": "56.307", "volume": "1366.19", "donorHB": "1", "accptHB": "8.2", "dip_2_V": "0.025686", "ACxDN_5_SA": "0.0106597", "glob": "0.774057", "QPpolrz": "47.703", "QPlogPC16": "14.844", "QPlogPoct": "22.029", "QPlogPw": "12.628", "QPlogPo_w": "4.624", "QPlogS": "-6.271", "CIQPlogS": "-6.385", "QPlogHERG": "-7.024", "QPPCaco": "2555.7", "QPlogBB": "-0.411", "QPPMDCK": "2775.06", "QPlogKp": "-0.635", "IP_eV": "8.985", "EA_eV": "0.67", "metab": "6", "QPlogKhsa": "0.371", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.05630512" }, { "gkdb_id": "GKA23-15 (-S)", "pdb_name": "GKA23-15__-S_", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "pEC50= 7.3", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "AstraZeneca (UK)", "primaryreference": "Bonn, P. et al. The discovery of a novel series of glucokinase activators based on a pyrazolopyrimidine scaffold. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.10.090", "indexval": "609", "pubchem_id": "57504266", "chembl_id": "CHEMBL2206790", "zinc_id": "ZINC000068198683", "bindingdb id": "BDBM50402953", "iupac name": "(2S)-2-[1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxy-4-methoxy-N-(5-methylpyridin-2-yl)butanamide", "smiles": "COCC[C@@H](C(=O)Nc1ccc(cn1)C)Oc1ncnc2c1cnn2c1ccccc1Cl", "inchi": "InChI=1S\/C22H21ClN6O3\/c1-14-7-8-19(24-11-14)28-21(30)18(9-10-31-2)32-22-15-12-27-29(20(15)25-13-26-22)17-6-4-3-5-16(17)23\/h3-8,11-13,18H,9-10H2,1-2H3,(H,24,28,30)\/t18-\/m0\/s1", "inchi-key": "QOSFZTVPVNEQRB-SFHVURJKSA-N", "molecularformula": "C22H21ClN6O3", "molecularweight": "452.89", "heavyatoms": "32", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.23", "rotatablebonds": "9", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "120.26", "tpsa": "104.0", "ilogp": "2.87", "xlogp3": "3.55", "wlogp": "3.4", "mlogp": "1.98", "silicos-it_logp": "3.04", "consensus_logp": "2.97", "esol_logs": "-4.78", "esol_solubility_mg": "0.00758", "esol_solubility_mol": "0.0000167", "esol_class": "Moderately soluble", "ali_logs": "-5.42", "ali_solubility_mg": "0.00172", "ali_solubility_mol": "0.0000038", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.61", "silicos-it_solubility_mg": "0.0000112", "silicos-it_solubility_mol": "2.48E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.54", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.73", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "8.224", "SASA": "769.648", "FOSA": "264.37", "FISA": "62.047", "PISA": "386.91", "WPSA": "56.307", "volume": "1362.79", "donorHB": "1", "accptHB": "8.2", "dip_2_V": "0.049632", "ACxDN_5_SA": "0.0106542", "glob": "0.772373", "QPpolrz": "47.585", "QPlogPC16": "14.834", "QPlogPoct": "22.31", "QPlogPw": "12.642", "QPlogPo_w": "4.604", "QPlogS": "-6.278", "CIQPlogS": "-6.385", "QPlogHERG": "-7.06", "QPPCaco": "2555.7", "QPlogBB": "-0.414", "QPPMDCK": "2775.06", "QPlogKp": "-0.628", "IP_eV": "9.034", "EA_eV": "0.743", "metab": "6", "QPlogKhsa": "0.361", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.05627306" }, { "gkdb_id": "GKA23-16", "pdb_name": "GKA23-16", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "pEC50= 6.5", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "AstraZeneca (UK)", "primaryreference": "Bonn, P. et al. The discovery of a novel series of glucokinase activators based on a pyrazolopyrimidine scaffold. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.10.090", "indexval": "610", "pubchem_id": "57504263", "chembl_id": "", "zinc_id": "ZINC000068198681", "bindingdb id": "", "iupac name": "(2R)-4-methoxy-2-[1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-(5-methylpyridin-2-yl)butanamide", "smiles": "COCC[C@H](C(=O)Nc1ccc(cn1)C)Oc1ncnc2c1cnn2c1ccccc1C", "inchi": "InChI=1S\/C23H24N6O3\/c1-15-8-9-20(24-12-15)28-22(30)19(10-11-31-3)32-23-17-13-27-29(21(17)25-14-26-23)18-7-5-4-6-16(18)2\/h4-9,12-14,19H,10-11H2,1-3H3,(H,24,28,30)\/t19-\/m1\/s1", "inchi-key": "LYWQXVOFIHTNBN-LJQANCHMSA-N", "molecularformula": "C23H24N6O3", "molecularweight": "432.48", "heavyatoms": "32", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.26", "rotatablebonds": "9", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "120.22", "tpsa": "104.0", "ilogp": "3.15", "xlogp3": "3.29", "wlogp": "3.06", "mlogp": "1.71", "silicos-it_logp": "2.92", "consensus_logp": "2.83", "esol_logs": "-4.49", "esol_solubility_mg": "0.0141", "esol_solubility_mol": "0.0000327", "esol_class": "Moderately soluble", "ali_logs": "-5.15", "ali_solubility_mg": "0.00306", "ali_solubility_mol": "0.00000707", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.4", "silicos-it_solubility_mg": "0.0000174", "silicos-it_solubility_mol": "4.02E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.6", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.8", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "7.772", "SASA": "770.629", "FOSA": "333.40", "FISA": "66.099", "PISA": "371.12", "WPSA": "0", "volume": "1369.33", "donorHB": "1", "accptHB": "8.2", "dip_2_V": "0.044113", "ACxDN_5_SA": "0.0106407", "glob": "0.773855", "QPpolrz": "47.696", "QPlogPC16": "14.409", "QPlogPoct": "21.997", "QPlogPw": "12.545", "QPlogPo_w": "4.384", "QPlogS": "-6.05", "CIQPlogS": "-5.972", "QPlogHERG": "-6.961", "QPPCaco": "2339.27", "QPlogBB": "-0.594", "QPPMDCK": "1239.60", "QPlogKp": "-0.758", "IP_eV": "8.914", "EA_eV": "0.579", "metab": "7", "QPlogKhsa": "0.379", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "2", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.06732005" }, { "gkdb_id": "GKA23-17 (-R)", "pdb_name": "GKA23-17__-R_", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "pEC50= 5.3", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "AstraZeneca (UK)", "primaryreference": "Bonn, P. et al. The discovery of a novel series of glucokinase activators based on a pyrazolopyrimidine scaffold. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.10.090", "indexval": "612", "pubchem_id": "57504272", "chembl_id": "", "zinc_id": "ZINC000095558425", "bindingdb id": "", "iupac name": "(2R)-4-methoxy-N-(5-methylpyridin-2-yl)-2-[1-[2-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]oxybutanamide", "smiles": "COCC[C@H](C(=O)Nc1ccc(cn1)C)Oc1ncnc2c1cnn2c1ccccc1C(F)(F)F", "inchi": "InChI=1S\/C23H21F3N6O3\/c1-14-7-8-19(27-11-14)31-21(33)18(9-10-34-2)35-22-15-12-30-32(20(15)28-13-29-22)17-6-4-3-5-16(17)23(24,25)26\/h3-8,11-13,18H,9-10H2,1-2H3,(H,27,31,33)\/t18-\/m1\/s1", "inchi-key": "AMHDUOXZVAFCJB-GOSISDBHSA-N", "molecularformula": "C23H21F3N6O3", "molecularweight": "486.45", "heavyatoms": "35", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.26", "rotatablebonds": "10", "h-bondacceptors": "10", "h-bonddonors": "1", "molarrefractivity": "120.25", "tpsa": "104.0", "ilogp": "3.15", "xlogp3": "3.81", "wlogp": "4.92", "mlogp": "2.29", "silicos-it_logp": "3.5", "consensus_logp": "3.53", "esol_logs": "-5.04", "esol_solubility_mg": "0.00443", "esol_solubility_mol": "0.00000911", "esol_class": "Moderately soluble", "ali_logs": "-5.69", "ali_solubility_mg": "0.000993", "ali_solubility_mol": "0.00000204", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.84", "silicos-it_solubility_mg": "0.00000703", "silicos-it_solubility_mol": "1.45E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.56", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.89", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "8.373", "SASA": "783.039", "FOSA": "267.84", "FISA": "61.002", "PISA": "361.08", "WPSA": "93.108", "volume": "1402.07", "donorHB": "1", "accptHB": "8.2", "dip_2_V": "0.050000", "ACxDN_5_SA": "0.010472", "glob": "0.773682", "QPpolrz": "48.911", "QPlogPC16": "14.01", "QPlogPoct": "22.933", "QPlogPw": "12.505", "QPlogPo_w": "4.969", "QPlogS": "-6.674", "CIQPlogS": "-7.066", "QPlogHERG": "-6.916", "QPPCaco": "2614.69", "QPlogBB": "-0.309", "QPPMDCK": "4524.57", "QPlogKp": "-0.7", "IP_eV": "8.901", "EA_eV": "0.926", "metab": "7", "QPlogKhsa": "0.467", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "93.108", "SAamideO": "0", "NandO": "9", "RuleOfThree": "2", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.02058909" }, { "gkdb_id": "GKA23-17 (racemic)", "pdb_name": "GKA23-17__racemic_", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "pEC50= 7", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "AstraZeneca (UK)", "primaryreference": "Bonn, P. et al. The discovery of a novel series of glucokinase activators based on a pyrazolopyrimidine scaffold. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.10.090", "indexval": "611", "pubchem_id": "57504272", "chembl_id": "", "zinc_id": "ZINC000095558425", "bindingdb id": "", "iupac name": "(2R)-4-methoxy-N-(5-methylpyridin-2-yl)-2-[1-[2-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]oxybutanamide", "smiles": "COCC[C@H](C(=O)Nc1ccc(cn1)C)Oc1ncnc2c1cnn2c1ccccc1C(F)(F)F", "inchi": "InChI=1S\/C23H21F3N6O3\/c1-14-7-8-19(27-11-14)31-21(33)18(9-10-34-2)35-22-15-12-30-32(20(15)28-13-29-22)17-6-4-3-5-16(17)23(24,25)26\/h3-8,11-13,18H,9-10H2,1-2H3,(H,27,31,33)\/t18-\/m1\/s1", "inchi-key": "AMHDUOXZVAFCJB-GOSISDBHSA-N", "molecularformula": "C23H21F3N6O3", "molecularweight": "486.45", "heavyatoms": "35", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.26", "rotatablebonds": "10", "h-bondacceptors": "10", "h-bonddonors": "1", "molarrefractivity": "120.25", "tpsa": "104.0", "ilogp": "3.15", "xlogp3": "3.81", "wlogp": "4.92", "mlogp": "2.29", "silicos-it_logp": "3.5", "consensus_logp": "3.53", "esol_logs": "-5.04", "esol_solubility_mg": "0.00443", "esol_solubility_mol": "0.00000911", "esol_class": "Moderately soluble", "ali_logs": "-5.69", "ali_solubility_mg": "0.000993", "ali_solubility_mol": "0.00000204", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.84", "silicos-it_solubility_mg": "0.00000703", "silicos-it_solubility_mol": "1.45E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.56", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.89", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "8.373", "SASA": "783.039", "FOSA": "267.84", "FISA": "61.002", "PISA": "361.08", "WPSA": "93.108", "volume": "1402.07", "donorHB": "1", "accptHB": "8.2", "dip_2_V": "0.050006", "ACxDN_5_SA": "0.010472", "glob": "0.773682", "QPpolrz": "48.911", "QPlogPC16": "14.01", "QPlogPoct": "22.933", "QPlogPw": "12.505", "QPlogPo_w": "4.969", "QPlogS": "-6.674", "CIQPlogS": "-7.066", "QPlogHERG": "-6.916", "QPPCaco": "2614.69", "QPlogBB": "-0.309", "QPPMDCK": "4524.57", "QPlogKp": "-0.7", "IP_eV": "8.901", "EA_eV": "0.926", "metab": "7", "QPlogKhsa": "0.467", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "93.108", "SAamideO": "0", "NandO": "9", "RuleOfThree": "2", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.02058909" }, { "gkdb_id": "GKA23-17 (-S)", "pdb_name": "GKA23-17__-S_", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "pEC50= 7.2", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "AstraZeneca (UK)", "primaryreference": "Bonn, P. et al. The discovery of a novel series of glucokinase activators based on a pyrazolopyrimidine scaffold. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.10.090", "indexval": "613", "pubchem_id": "57504474", "chembl_id": "CHEMBL2206791", "zinc_id": "ZINC000095558425", "bindingdb id": "BDBM50402952", "iupac name": "(2S)-4-methoxy-N-(5-methylpyridin-2-yl)-2-[1-[2-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]oxybutanamide", "smiles": "COCC[C@@H](C(=O)Nc1ccc(cn1)C)Oc1ncnc2c1cnn2c1ccccc1C(F)(F)F", "inchi": "InChI=1S\/C23H21F3N6O3\/c1-14-7-8-19(27-11-14)31-21(33)18(9-10-34-2)35-22-15-12-30-32(20(15)28-13-29-22)17-6-4-3-5-16(17)23(24,25)26\/h3-8,11-13,18H,9-10H2,1-2H3,(H,27,31,33)\/t18-\/m0\/s1", "inchi-key": "AMHDUOXZVAFCJB-SFHVURJKSA-N", "molecularformula": "C23H21F3N6O3", "molecularweight": "486.45", "heavyatoms": "35", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.26", "rotatablebonds": "10", "h-bondacceptors": "10", "h-bonddonors": "1", "molarrefractivity": "120.25", "tpsa": "104.0", "ilogp": "3.71", "xlogp3": "3.81", "wlogp": "4.92", "mlogp": "2.29", "silicos-it_logp": "3.5", "consensus_logp": "3.65", "esol_logs": "-5.04", "esol_solubility_mg": "0.00443", "esol_solubility_mol": "0.00000911", "esol_class": "Moderately soluble", "ali_logs": "-5.69", "ali_solubility_mg": "0.000993", "ali_solubility_mol": "0.00000204", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.84", "silicos-it_solubility_mg": "0.00000703", "silicos-it_solubility_mol": "1.45E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.56", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.89", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "3.97", "SASA": "776.317", "FOSA": "265.95", "FISA": "73.926", "PISA": "353.38", "WPSA": "83.049", "volume": "1393.11", "donorHB": "1", "accptHB": "8.2", "dip_2_V": "0.011312", "ACxDN_5_SA": "0.0105627", "glob": "0.777051", "QPpolrz": "48.478", "QPlogPC16": "14.009", "QPlogPoct": "22.267", "QPlogPw": "12.521", "QPlogPo_w": "4.778", "QPlogS": "-6.512", "CIQPlogS": "-7.066", "QPlogHERG": "-6.825", "QPPCaco": "1971.78", "QPlogBB": "-0.471", "QPPMDCK": "2937.67", "QPlogKp": "-0.965", "IP_eV": "9.14", "EA_eV": "0.926", "metab": "7", "QPlogKhsa": "0.445", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "83.049", "SAamideO": "0", "NandO": "9", "RuleOfThree": "2", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.01623666" }, { "gkdb_id": "GKA23-18 (-R)", "pdb_name": "GKA23-18__-R_", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "pEC50= <4", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "AstraZeneca (UK)", "primaryreference": "Bonn, P. et al. The discovery of a novel series of glucokinase activators based on a pyrazolopyrimidine scaffold. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.10.090", "indexval": "615", "pubchem_id": "57504267", "chembl_id": "", "zinc_id": "ZINC000095559422", "bindingdb id": "", "iupac name": "(2R)-4-methoxy-2-[1-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-(5-methylpyridin-2-yl)butanamide", "smiles": "COCC[C@H](C(=O)Nc1ccc(cn1)C)Oc1ncnc2c1cnn2c1ccccc1OC", "inchi": "InChI=1S\/C23H24N6O4\/c1-15-8-9-20(24-12-15)28-22(30)19(10-11-31-2)33-23-16-13-27-29(21(16)25-14-26-23)17-6-4-5-7-18(17)32-3\/h4-9,12-14,19H,10-11H2,1-3H3,(H,24,28,30)\/t19-\/m1\/s1", "inchi-key": "GFGJRYIVRRQONC-LJQANCHMSA-N", "molecularformula": "C23H24N6O4", "molecularweight": "448.47", "heavyatoms": "33", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.26", "rotatablebonds": "10", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "121.74", "tpsa": "113.2", "ilogp": "3.12", "xlogp3": "2.89", "wlogp": "2.76", "mlogp": "1.21", "silicos-it_logp": "2.47", "consensus_logp": "2.49", "esol_logs": "-4.25", "esol_solubility_mg": "0.0251", "esol_solubility_mol": "0.000056", "esol_class": "Moderately soluble", "ali_logs": "-4.93", "ali_solubility_mg": "0.00528", "ali_solubility_mol": "0.0000118", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.12", "silicos-it_solubility_mg": "0.0000339", "silicos-it_solubility_mol": "7.57E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.98", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.86", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "5.693", "SASA": "792.885", "FOSA": "349.45", "FISA": "73.414", "PISA": "370.02", "WPSA": "0", "volume": "1404.40", "donorHB": "1", "accptHB": "8.95", "dip_2_V": "0.023081", "ACxDN_5_SA": "0.0112879", "glob": "0.764921", "QPpolrz": "48.447", "QPlogPC16": "14.839", "QPlogPoct": "22.343", "QPlogPw": "13.159", "QPlogPo_w": "4.225", "QPlogS": "-5.98", "CIQPlogS": "-5.988", "QPlogHERG": "-7.1", "QPPCaco": "1993.96", "QPlogBB": "-0.755", "QPPMDCK": "1043.06", "QPlogKp": "-0.801", "IP_eV": "8.835", "EA_eV": "0.538", "metab": "7", "QPlogKhsa": "0.266", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "2", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.07418149" }, { "gkdb_id": "GKA23-18 (racemic)", "pdb_name": "GKA23-18__racemic_", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "pEC50= 6.7", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "AstraZeneca (UK)", "primaryreference": "Bonn, P. et al. The discovery of a novel series of glucokinase activators based on a pyrazolopyrimidine scaffold. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.10.090", "indexval": "614", "pubchem_id": "57504267", "chembl_id": "", "zinc_id": "ZINC000095559422", "bindingdb id": "", "iupac name": "(2R)-4-methoxy-2-[1-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-(5-methylpyridin-2-yl)butanamide", "smiles": "COCC[C@H](C(=O)Nc1ccc(cn1)C)Oc1ncnc2c1cnn2c1ccccc1OC", "inchi": "InChI=1S\/C23H24N6O4\/c1-15-8-9-20(24-12-15)28-22(30)19(10-11-31-2)33-23-16-13-27-29(21(16)25-14-26-23)17-6-4-5-7-18(17)32-3\/h4-9,12-14,19H,10-11H2,1-3H3,(H,24,28,30)\/t19-\/m1\/s1", "inchi-key": "GFGJRYIVRRQONC-LJQANCHMSA-N", "molecularformula": "C23H24N6O4", "molecularweight": "448.47", "heavyatoms": "33", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.26", "rotatablebonds": "10", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "121.74", "tpsa": "113.2", "ilogp": "3.12", "xlogp3": "2.89", "wlogp": "2.76", "mlogp": "1.21", "silicos-it_logp": "2.47", "consensus_logp": "2.49", "esol_logs": "-4.25", "esol_solubility_mg": "0.0251", "esol_solubility_mol": "0.000056", "esol_class": "Moderately soluble", "ali_logs": "-4.93", "ali_solubility_mg": "0.00528", "ali_solubility_mol": "0.0000118", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.12", "silicos-it_solubility_mg": "0.0000339", "silicos-it_solubility_mol": "7.57E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.98", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.86", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "5.693", "SASA": "792.885", "FOSA": "349.45", "FISA": "73.414", "PISA": "370.02", "WPSA": "0", "volume": "1404.40", "donorHB": "1", "accptHB": "8.95", "dip_2_V": "0.023081", "ACxDN_5_SA": "0.0112879", "glob": "0.764921", "QPpolrz": "48.447", "QPlogPC16": "14.839", "QPlogPoct": "22.343", "QPlogPw": "13.159", "QPlogPo_w": "4.225", "QPlogS": "-5.98", "CIQPlogS": "-5.988", "QPlogHERG": "-7.1", "QPPCaco": "1993.96", "QPlogBB": "-0.755", "QPPMDCK": "1043.06", "QPlogKp": "-0.801", "IP_eV": "8.835", "EA_eV": "0.538", "metab": "7", "QPlogKhsa": "0.266", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "2", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.07418149" }, { "gkdb_id": "GKA23-18 (-S)", "pdb_name": "GKA23-18__-S_", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "pEC50= 6.9", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "AstraZeneca (UK)", "primaryreference": "Bonn, P. et al. The discovery of a novel series of glucokinase activators based on a pyrazolopyrimidine scaffold. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.10.090", "indexval": "616", "pubchem_id": "57504268", "chembl_id": "CHEMBL2206792", "zinc_id": "ZINC000095559422", "bindingdb id": "BDBM50402951", "iupac name": "(2S)-4-methoxy-2-[1-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-(5-methylpyridin-2-yl)butanamide", "smiles": "COCC[C@@H](C(=O)Nc1ccc(cn1)C)Oc1ncnc2c1cnn2c1ccccc1OC", "inchi": "InChI=1S\/C23H24N6O4\/c1-15-8-9-20(24-12-15)28-22(30)19(10-11-31-2)33-23-16-13-27-29(21(16)25-14-26-23)17-6-4-5-7-18(17)32-3\/h4-9,12-14,19H,10-11H2,1-3H3,(H,24,28,30)\/t19-\/m0\/s1", "inchi-key": "GFGJRYIVRRQONC-IBGZPJMESA-N", "molecularformula": "C23H24N6O4", "molecularweight": "448.47", "heavyatoms": "33", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.26", "rotatablebonds": "10", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "121.74", "tpsa": "113.2", "ilogp": "3.22", "xlogp3": "2.89", "wlogp": "2.76", "mlogp": "1.21", "silicos-it_logp": "2.47", "consensus_logp": "2.51", "esol_logs": "-4.25", "esol_solubility_mg": "0.0251", "esol_solubility_mol": "0.000056", "esol_class": "Moderately soluble", "ali_logs": "-4.93", "ali_solubility_mg": "0.00528", "ali_solubility_mol": "0.0000118", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.12", "silicos-it_solubility_mg": "0.0000339", "silicos-it_solubility_mol": "7.57E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.98", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.86", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "7.104", "SASA": "789.103", "FOSA": "354.47", "FISA": "71.013", "PISA": "363.62", "WPSA": "0", "volume": "1399.25", "donorHB": "1", "accptHB": "8.95", "dip_2_V": "0.036061", "ACxDN_5_SA": "0.011342", "glob": "0.766707", "QPpolrz": "48.18", "QPlogPC16": "14.716", "QPlogPoct": "22.412", "QPlogPw": "13.09", "QPlogPo_w": "4.203", "QPlogS": "-5.914", "CIQPlogS": "-5.988", "QPlogHERG": "-7.041", "QPPCaco": "2101.28", "QPlogBB": "-0.724", "QPPMDCK": "1103.87", "QPlogKp": "-0.779", "IP_eV": "8.776", "EA_eV": "0.47", "metab": "7", "QPlogKhsa": "0.253", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "2", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.09083409" }, { "gkdb_id": "GKA23-3", "pdb_name": "GKA23-3", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "pEC50= 5.6", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "AstraZeneca (UK)", "primaryreference": "Bonn, P. et al. The discovery of a novel series of glucokinase activators based on a pyrazolopyrimidine scaffold. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.10.090", "indexval": "595", "pubchem_id": "647685", "chembl_id": "CHEMBL1401244", "zinc_id": "ZINC000001346535", "bindingdb id": "BDBM50402965", "iupac name": "2-[1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide", "smiles": "O=C(Nc1scc(n1)C)CSc1ncnc2c1cnn2c1ccccc1Cl", "inchi": "InChI=1S\/C17H13ClN6OS2\/c1-10-7-27-17(22-10)23-14(25)8-26-16-11-6-21-24(15(11)19-9-20-16)13-5-3-2-4-12(13)18\/h2-7,9H,8H2,1H3,(H,22,23,25)", "inchi-key": "OHWUBYKGCGQDSI-UHFFFAOYSA-N", "molecularformula": "C17H13ClN6OS2", "molecularweight": "416.91", "heavyatoms": "27", "aromaticheavyatoms": "20", "stereocentres": "0", "fractioncsp3": "0.12", "rotatablebonds": "6", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "107.86", "tpsa": "139.1", "ilogp": "2.39", "xlogp3": "3.98", "wlogp": "3.77", "mlogp": "2.46", "silicos-it_logp": "3.71", "consensus_logp": "3.26", "esol_logs": "-5.08", "esol_solubility_mg": "0.00343", "esol_solubility_mol": "0.00000823", "esol_class": "Moderately soluble", "ali_logs": "-6.6", "ali_solubility_mg": "0.000104", "ali_solubility_mol": "0.000000249", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.7", "silicos-it_solubility_mg": "0.0000836", "silicos-it_solubility_mol": "0.0000002", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.02", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "6.626", "SASA": "689.202", "FOSA": "120.86", "FISA": "107.33", "PISA": "316.67", "WPSA": "144.32", "volume": "1187.05", "donorHB": "1", "accptHB": "7", "dip_2_V": "0.036982", "ACxDN_5_SA": "0.0101567", "glob": "0.786680", "QPpolrz": "41.808", "QPlogPC16": "13.522", "QPlogPoct": "20.134", "QPlogPw": "11.79", "QPlogPo_w": "3.96", "QPlogS": "-6.204", "CIQPlogS": "-6.084", "QPlogHERG": "-6.494", "QPPCaco": "950.767", "QPlogBB": "-0.48", "QPPMDCK": "2892.47", "QPlogKp": "-1.998", "IP_eV": "9.191", "EA_eV": "1.573", "metab": "4", "QPlogKhsa": "0.277", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "0", "Jm": "0.00261851" }, { "gkdb_id": "GKA23-4", "pdb_name": "GKA23-4", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "pEC50= <4", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "AstraZeneca (UK)", "primaryreference": "Bonn, P. et al. The discovery of a novel series of glucokinase activators based on a pyrazolopyrimidine scaffold. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.10.090", "indexval": "596", "pubchem_id": "1172823", "chembl_id": "CHEMBL2206775", "zinc_id": "ZINC000000929264", "bindingdb id": "BDBM50402950", "iupac name": "N-(4-methyl-1,3-thiazol-2-yl)-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetamide", "smiles": "O=C(Nc1scc(n1)C)CSc1ncnc2c1cnn2c1ccccc1", "inchi": "InChI=1S\/C17H14N6OS2\/c1-11-8-26-17(21-11)22-14(24)9-25-16-13-7-20-23(15(13)18-10-19-16)12-5-3-2-4-6-12\/h2-8,10H,9H2,1H3,(H,21,22,24)", "inchi-key": "OCZCGGVTHZLVHL-UHFFFAOYSA-N", "molecularformula": "C17H14N6OS2", "molecularweight": "382.46", "heavyatoms": "26", "aromaticheavyatoms": "20", "stereocentres": "0", "fractioncsp3": "0.12", "rotatablebonds": "6", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "102.85", "tpsa": "139.1", "ilogp": "2.51", "xlogp3": "3.36", "wlogp": "3.12", "mlogp": "1.96", "silicos-it_logp": "3.07", "consensus_logp": "2.8", "esol_logs": "-4.5", "esol_solubility_mg": "0.0121", "esol_solubility_mol": "0.0000315", "esol_class": "Moderately soluble", "ali_logs": "-5.96", "ali_solubility_mg": "0.00042", "ali_solubility_mol": "0.0000011", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.11", "silicos-it_solubility_mg": "0.000296", "silicos-it_solubility_mol": "0.000000774", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.25", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "2.96", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "5.06", "SASA": "669.883", "FOSA": "120.86", "FISA": "110.10", "PISA": "350.89", "WPSA": "88.019", "volume": "1146.39", "donorHB": "1", "accptHB": "7", "dip_2_V": "0.022330", "ACxDN_5_SA": "0.0104496", "glob": "0.790780", "QPpolrz": "40.507", "QPlogPC16": "12.977", "QPlogPoct": "19.276", "QPlogPw": "11.975", "QPlogPo_w": "3.513", "QPlogS": "-5.622", "CIQPlogS": "-5.39", "QPlogHERG": "-6.591", "QPPCaco": "894.921", "QPlogBB": "-0.635", "QPPMDCK": "1331.68", "QPlogKp": "-1.929", "IP_eV": "9.194", "EA_eV": "1.59", "metab": "4", "QPlogKhsa": "0.172", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "20", "noncon": "0", "Jm": "0.01077210" }, { "gkdb_id": "GKA23-5", "pdb_name": "GKA23-5", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "pEC50= <4", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "AstraZeneca (UK)", "primaryreference": "Bonn, P. et al. The discovery of a novel series of glucokinase activators based on a pyrazolopyrimidine scaffold. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.10.090", "indexval": "597", "pubchem_id": "1445399", "chembl_id": "CHEMBL2206776", "zinc_id": "ZINC000001346483", "bindingdb id": "BDBM50402964", "iupac name": "2-[1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl-N-phenylacetamide", "smiles": "O=C(Nc1ccccc1)CSc1ncnc2c1cnn2c1ccccc1Cl", "inchi": "InChI=1S\/C19H14ClN5OS\/c20-15-8-4-5-9-16(15)25-18-14(10-23-25)19(22-12-21-18)27-11-17(26)24-13-6-2-1-3-7-13\/h1-10,12H,11H2,(H,24,26)", "inchi-key": "DHXWXYRCRSGNTI-UHFFFAOYSA-N", "molecularformula": "C19H14ClN5OS", "molecularweight": "395.87", "heavyatoms": "27", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.05", "rotatablebonds": "6", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "107.22", "tpsa": "98", "ilogp": "2.48", "xlogp3": "4.22", "wlogp": "4.01", "mlogp": "3.28", "silicos-it_logp": "3.1", "consensus_logp": "3.42", "esol_logs": "-5.13", "esol_solubility_mg": "0.00292", "esol_solubility_mol": "0.00000737", "esol_class": "Moderately soluble", "ali_logs": "-5.99", "ali_solubility_mg": "0.000407", "ali_solubility_mol": "0.00000103", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.43", "silicos-it_solubility_mg": "0.0000146", "silicos-it_solubility_mol": "0.000000037", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.72", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "2.81", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "6.377", "SASA": "669.342", "FOSA": "30.058", "FISA": "93.219", "PISA": "457.76", "WPSA": "88.296", "volume": "1160.69", "donorHB": "1", "accptHB": "5.5", "dip_2_V": "0.035040", "ACxDN_5_SA": "0.008217", "glob": "0.797985", "QPpolrz": "42.1", "QPlogPC16": "13.745", "QPlogPoct": "19.322", "QPlogPw": "11.108", "QPlogPo_w": "4.481", "QPlogS": "-6.175", "CIQPlogS": "-6.322", "QPlogHERG": "-6.984", "QPPCaco": "1293.91", "QPlogBB": "-0.437", "QPPMDCK": "1990.65", "QPlogKp": "-1.241", "IP_eV": "9.1", "EA_eV": "1.628", "metab": "3", "QPlogKhsa": "0.518", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.01519722" }, { "gkdb_id": "GKA23-6", "pdb_name": "GKA23-6", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "pEC50= 6.3", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "AstraZeneca (UK)", "primaryreference": "Bonn, P. et al. The discovery of a novel series of glucokinase activators based on a pyrazolopyrimidine scaffold. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.10.090", "indexval": "598", "pubchem_id": "71455985", "chembl_id": "CHEMBL2206777", "zinc_id": "ZINC000095558449", "bindingdb id": "BDBM50402963", "iupac name": "2-[1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl-N-(5-methylpyridin-2-yl)acetamide", "smiles": "O=C(Nc1ccc(cn1)C)CSc1ncnc2c1cnn2c1ccccc1Cl", "inchi": "InChI=1S\/C19H15ClN6OS\/c1-12-6-7-16(21-8-12)25-17(27)10-28-19-13-9-24-26(18(13)22-11-23-19)15-5-3-2-4-14(15)20\/h2-9,11H,10H2,1H3,(H,21,25,27)", "inchi-key": "KUUBJJKFLBLXLY-UHFFFAOYSA-N", "molecularformula": "C19H15ClN6OS", "molecularweight": "410.88", "heavyatoms": "28", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.11", "rotatablebonds": "6", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "109.99", "tpsa": "110.8", "ilogp": "2.41", "xlogp3": "3.85", "wlogp": "3.71", "mlogp": "2.89", "silicos-it_logp": "3.06", "consensus_logp": "3.18", "esol_logs": "-4.97", "esol_solubility_mg": "0.00438", "esol_solubility_mol": "0.0000107", "esol_class": "Moderately soluble", "ali_logs": "-5.88", "ali_solubility_mg": "0.000548", "ali_solubility_mol": "0.00000133", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.43", "silicos-it_solubility_mg": "0.0000151", "silicos-it_solubility_mol": "3.68E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.07", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "2.92", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "6.736", "SASA": "703.618", "FOSA": "118.02", "FISA": "106.68", "PISA": "389.25", "WPSA": "89.651", "volume": "1215.53", "donorHB": "1", "accptHB": "6.5", "dip_2_V": "0.037331", "ACxDN_5_SA": "0.009238", "glob": "0.782839", "QPpolrz": "43.641", "QPlogPC16": "13.933", "QPlogPoct": "20.343", "QPlogPw": "11.802", "QPlogPo_w": "4.229", "QPlogS": "-6.409", "CIQPlogS": "-6.225", "QPlogHERG": "-6.902", "QPPCaco": "964.197", "QPlogBB": "-0.618", "QPPMDCK": "1473.47", "QPlogKp": "-1.731", "IP_eV": "9.137", "EA_eV": "1.581", "metab": "4", "QPlogKhsa": "0.454", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.00298132" }, { "gkdb_id": "GKA23-7", "pdb_name": "GKA23-7", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "pEC50= <4", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "AstraZeneca (UK)", "primaryreference": "Bonn, P. et al. The discovery of a novel series of glucokinase activators based on a pyrazolopyrimidine scaffold. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.10.090", "indexval": "599", "pubchem_id": "71454226", "chembl_id": "CHEMBL2206778", "zinc_id": "ZINC000095562579", "bindingdb id": "BDBM50402962", "iupac name": "2-[1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl-N-pyrimidin-2-ylacetamide", "smiles": "O=C(Nc1ncccn1)CSc1ncnc2c1cnn2c1ccccc1Cl", "inchi": "InChI=1S\/C17H12ClN7OS\/c18-12-4-1-2-5-13(12)25-15-11(8-23-25)16(22-10-21-15)27-9-14(26)24-17-19-6-3-7-20-17\/h1-8,10H,9H2,(H,19,20,24,26)", "inchi-key": "ZUHPARLSVZAEPA-UHFFFAOYSA-N", "molecularformula": "C17H12ClN7OS", "molecularweight": "397.84", "heavyatoms": "27", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.06", "rotatablebonds": "6", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "102.81", "tpsa": "123.7", "ilogp": "2.26", "xlogp3": "2.83", "wlogp": "2.8", "mlogp": "2.05", "silicos-it_logp": "2", "consensus_logp": "2.39", "esol_logs": "-4.27", "esol_solubility_mg": "0.0214", "esol_solubility_mol": "0.0000538", "esol_class": "Moderately soluble", "ali_logs": "-5.09", "ali_solubility_mg": "0.00325", "ali_solubility_mol": "0.00000818", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.69", "silicos-it_solubility_mg": "0.000082", "silicos-it_solubility_mol": "0.000000206", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.72", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "2.8", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "Yes", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "5.363", "SASA": "661.355", "FOSA": "30.058", "FISA": "133.67", "PISA": "408.29", "WPSA": "89.323", "volume": "1141.22", "donorHB": "1", "accptHB": "7.5", "dip_2_V": "0.025204", "ACxDN_5_SA": "0.0113404", "glob": "0.798565", "QPpolrz": "40.849", "QPlogPC16": "13.497", "QPlogPoct": "19.952", "QPlogPw": "12.998", "QPlogPo_w": "3.185", "QPlogS": "-5.293", "CIQPlogS": "-5.558", "QPlogHERG": "-6.739", "QPPCaco": "534.842", "QPlogBB": "-0.856", "QPPMDCK": "776.077", "QPlogKp": "-2.161", "IP_eV": "9.487", "EA_eV": "1.581", "metab": "4", "QPlogKhsa": "0.062", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "94.423", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.01399061" }, { "gkdb_id": "GKA23-8", "pdb_name": "GKA23-8", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "pEC50= 4.8", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "AstraZeneca (UK)", "primaryreference": "Bonn, P. et al. The discovery of a novel series of glucokinase activators based on a pyrazolopyrimidine scaffold. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.10.090", "indexval": "600", "pubchem_id": "71454227", "chembl_id": "CHEMBL2206779", "zinc_id": "ZINC000095561822", "bindingdb id": "BDBM50402961", "iupac name": "2-[1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl-N-(1-methylpyrazol-3-yl)acetamide", "smiles": "O=C(Nc1ccn(n1)C)CSc1ncnc2c1cnn2c1ccccc1Cl", "inchi": "InChI=1S\/C17H14ClN7OS\/c1-24-7-6-14(23-24)22-15(26)9-27-17-11-8-21-25(16(11)19-10-20-17)13-5-3-2-4-12(13)18\/h2-8,10H,9H2,1H3,(H,22,23,26)", "inchi-key": "CVPVAFWWADLNKG-UHFFFAOYSA-N", "molecularformula": "C17H14ClN7OS", "molecularweight": "399.86", "heavyatoms": "27", "aromaticheavyatoms": "20", "stereocentres": "0", "fractioncsp3": "0.12", "rotatablebonds": "6", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "104.27", "tpsa": "115.8", "ilogp": "1.92", "xlogp3": "2.86", "wlogp": "2.74", "mlogp": "2.49", "silicos-it_logp": "1.55", "consensus_logp": "2.31", "esol_logs": "-4.27", "esol_solubility_mg": "0.0213", "esol_solubility_mol": "0.0000533", "esol_class": "Moderately soluble", "ali_logs": "-4.95", "ali_solubility_mg": "0.00447", "ali_solubility_mol": "0.0000112", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.83", "silicos-it_solubility_mg": "0.000593", "silicos-it_solubility_mol": "0.00000148", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.71", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "2.93", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "8.999", "SASA": "685.09", "FOSA": "121.24", "FISA": "115.60", "PISA": "358.24", "WPSA": "90.008", "volume": "1174.98", "donorHB": "1", "accptHB": "7", "dip_2_V": "0.068919", "ACxDN_5_SA": "0.0102176", "glob": "0.786031", "QPpolrz": "41.722", "QPlogPC16": "13.373", "QPlogPoct": "20.375", "QPlogPw": "12.1", "QPlogPo_w": "3.668", "QPlogS": "-5.895", "CIQPlogS": "-5.74", "QPlogHERG": "-6.703", "QPPCaco": "793.7", "QPlogBB": "-0.704", "QPPMDCK": "1199.37", "QPlogKp": "-2.004", "IP_eV": "9.015", "EA_eV": "1.388", "metab": "2", "QPlogKhsa": "0.245", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "0", "Jm": "0.00504125" }, { "gkdb_id": "GKA23-9", "pdb_name": "GKA23-9", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "pEC50= 6.2", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "AstraZeneca (UK)", "primaryreference": "Bonn, P. et al. The discovery of a novel series of glucokinase activators based on a pyrazolopyrimidine scaffold. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.10.090", "indexval": "601", "pubchem_id": "57504305", "chembl_id": "", "zinc_id": "ZINC000095560206", "bindingdb id": "", "iupac name": "(2R)-2-[1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)hexanamide", "smiles": "CCCC[C@H](C(=O)Nc1scc(n1)C)Sc1ncnc2c1cnn2c1ccccc1Cl", "inchi": "InChI=1S\/C21H21ClN6OS2\/c1-3-4-9-17(19(29)27-21-26-13(2)11-30-21)31-20-14-10-25-28(18(14)23-12-24-20)16-8-6-5-7-15(16)22\/h5-8,10-12,17H,3-4,9H2,1-2H3,(H,26,27,29)\/t17-\/m1\/s1", "inchi-key": "XWBDBQOIAAFJDG-QGZVFWFLSA-N", "molecularformula": "C21H21ClN6OS2", "molecularweight": "473.01", "heavyatoms": "31", "aromaticheavyatoms": "20", "stereocentres": "1", "fractioncsp3": "0.29", "rotatablebonds": "9", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "127.09", "tpsa": "139.1", "ilogp": "3.63", "xlogp3": "5.81", "wlogp": "5.33", "mlogp": "3.36", "silicos-it_logp": "5.08", "consensus_logp": "4.64", "esol_logs": "-6.32", "esol_solubility_mg": "0.000228", "esol_solubility_mol": "0.000000483", "esol_class": "Poorly soluble", "ali_logs": "-8.5", "ali_solubility_mg": "0.00000149", "ali_solubility_mol": "3.15E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.89", "silicos-it_solubility_mg": "0.00000614", "silicos-it_solubility_mol": "0.000000013", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.06", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.94", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "6.47", "SASA": "775.27", "FOSA": "266.89", "FISA": "79.789", "PISA": "292.21", "WPSA": "136.37", "volume": "1387.95", "donorHB": "1", "accptHB": "7", "dip_2_V": "0.030162", "ACxDN_5_SA": "0.0090291", "glob": "0.77618", "QPpolrz": "47.688", "QPlogPC16": "15.075", "QPlogPoct": "21.789", "QPlogPw": "10.978", "QPlogPo_w": "5.352", "QPlogS": "-7.199", "CIQPlogS": "-7.227", "QPlogHERG": "-6.547", "QPPCaco": "1734.84", "QPlogBB": "-0.407", "QPPMDCK": "5012.27", "QPlogKp": "-1.289", "IP_eV": "9.138", "EA_eV": "1.488", "metab": "4", "QPlogKhsa": "0.684", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "0", "Jm": "0.00153855" }, { "gkdb_id": "GKA2-4", "pdb_name": "GKA2-4", "ec50_2.5": "", "ec50_5": "", "ec50_10": "Not active (EC50 = >10\u03bcM)", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2005", "companyinstitution": "AstraZeneca (UK)", "primaryreference": "McKerrecher, D. et al. Discovery, synthesis and biological evaluation of novel glucokinase activators. Bioorganic Med. Chem. Lett. (2005) ", "doi": "doi:10.1016\/j.bmcl.2005.01.087", "indexval": "48", "pubchem_id": "44400835", "chembl_id": "CHEMBL194232", "zinc_id": "ZINC000028521063", "bindingdb id": "BDBM50165027", "iupac name": "6-[2-[3,5-bis(phenylmethoxy)phenyl]ethyl]pyridine-3-carboxylic acid", "smiles": "OC(=O)c1ccc(nc1)CCc1cc(OCc2ccccc2)cc(c1)OCc1ccccc1", "inchi": "InChI=1S\/C28H25NO4\/c30-28(31)24-12-14-25(29-18-24)13-11-23-15-26(32-19-21-7-3-1-4-8-21)17-27(16-23)33-20-22-9-5-2-6-10-22\/h1-10,12,14-18H,11,13,19-20H2,(H,30,31)", "inchi-key": "UHXZDVLZKCQABF-UHFFFAOYSA-N", "molecularformula": "C28H25NO4", "molecularweight": "439.5", "heavyatoms": "33", "aromaticheavyatoms": "24", "stereocentres": "0", "fractioncsp3": "0.14", "rotatablebonds": "10", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "127.41", "tpsa": "68.65", "ilogp": "3.83", "xlogp3": "5.56", "wlogp": "5.42", "mlogp": "2.57", "silicos-it_logp": "6.14", "consensus_logp": "4.7", "esol_logs": "-5.95", "esol_solubility_mg": "0.000498", "esol_solubility_mol": "0.00000113", "esol_class": "Moderately soluble", "ali_logs": "-6.76", "ali_solubility_mg": "0.0000759", "ali_solubility_mol": "0.000000173", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.94", "silicos-it_solubility_mg": "0.000000051", "silicos-it_solubility_mol": "1.16E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.03", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.85", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.21", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "1", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.57", "SASA": "829.006", "FOSA": "116.43", "FISA": "122.36", "PISA": "590.20", "WPSA": "0", "volume": "1445.33", "donorHB": "1", "accptHB": "4.5", "dip_2_V": "0.014449", "ACxDN_5_SA": "0.0054282", "glob": "0.745736", "QPpolrz": "50.904", "QPlogPC16": "17.268", "QPlogPoct": "21.124", "QPlogPw": "10.252", "QPlogPo_w": "6.834", "QPlogS": "-8.084", "CIQPlogS": "-7.803", "QPlogHERG": "-6.653", "QPPCaco": "173.413", "QPlogBB": "-1.506", "QPPMDCK": "94.694", "QPlogKp": "-0.736", "IP_eV": "9.149", "EA_eV": "0.816", "metab": "7", "QPlogKhsa": "1.075", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "94.075", "SAfluorine": "0", "SAamideO": "0", "NandO": "5", "RuleOfThree": "2", "in34": "0", "in56": "24", "noncon": "0", "Jm": "0.00066645" }, { "gkdb_id": "GKA24-10", "pdb_name": "GKA24-10", "ec50_2.5": "", "ec50_5": "0.0477", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 1.8", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "618", "pubchem_id": "70685578", "chembl_id": "CHEMBL2022799", "zinc_id": "ZINC000084615542", "bindingdb id": "BDBM50381611", "iupac name": "3-(4-cyclopropylsulfonylphenoxy)-N-(5-fluoro-1,3-thiazol-2-yl)-5-(3-methylbut-2-enoxy)benzamide", "smiles": "CC(=CCOc1cc(Oc2ccc(cc2)S(=O)(=O)C2CC2)cc(c1)C(=O)Nc1ncc(s1)F)C", "inchi": "InChI=1S\/C24H23FN2O5S2\/c1-15(2)9-10-31-18-11-16(23(28)27-24-26-14-22(25)33-24)12-19(13-18)32-17-3-5-20(6-4-17)34(29,30)21-7-8-21\/h3-6,9,11-14,21H,7-8,10H2,1-2H3,(H,26,27,28)", "inchi-key": "AIMSCTYIXVWYHH-UHFFFAOYSA-N", "molecularformula": "C24H23FN2O5S2", "molecularweight": "502.58", "heavyatoms": "34", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.25", "rotatablebonds": "10", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "128.64", "tpsa": "131.2", "ilogp": "3.78", "xlogp3": "5.35", "wlogp": "6.86", "mlogp": "3.28", "silicos-it_logp": "5.32", "consensus_logp": "4.92", "esol_logs": "-6.04", "esol_solubility_mg": "0.000462", "esol_solubility_mol": "0.000000919", "esol_class": "Poorly soluble", "ali_logs": "-7.86", "ali_solubility_mg": "0.00000696", "ali_solubility_mol": "1.39E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.7", "silicos-it_solubility_mg": "0.00001", "silicos-it_solubility_mol": "1.99E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.57", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "3.65", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "7.001", "SASA": "834.449", "FOSA": "336.33", "FISA": "131.58", "PISA": "269.81", "WPSA": "96.717", "volume": "1481.32", "donorHB": "1", "accptHB": "9.25", "dip_2_V": "0.033089", "ACxDN_5_SA": "0.0110852", "glob": "0.753121", "QPpolrz": "49.926", "QPlogPC16": "15.372", "QPlogPoct": "23.692", "QPlogPw": "13.082", "QPlogPo_w": "4.421", "QPlogS": "-6.85", "CIQPlogS": "-6.526", "QPlogHERG": "-6.813", "QPPCaco": "559.883", "QPlogBB": "-1.288", "QPPMDCK": "895.135", "QPlogKp": "-2.13", "IP_eV": "9.496", "EA_eV": "1.3", "metab": "5", "QPlogKhsa": "0.358", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "89.056", "SAfluorine": "49.551", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "3", "in56": "17", "noncon": "3", "Jm": "0.00052678" }, { "gkdb_id": "GKA24-13a", "pdb_name": "GKA24-13a", "ec50_2.5": "", "ec50_5": "0.048", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 2.1", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "619", "pubchem_id": "70683468", "chembl_id": "CHEMBL2022800", "zinc_id": "ZINC000084615544", "bindingdb id": "BDBM50381612", "iupac name": "3-(3-methylbut-2-enoxy)-5-(4-morpholin-4-ylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide", "smiles": "CC(=CCOc1cc(Oc2ccc(cc2)S(=O)(=O)N2CCOCC2)cc(c1)C(=O)Nc1nccs1)C", "inchi": "InChI=1S\/C25H27N3O6S2\/c1-18(2)7-11-33-21-15-19(24(29)27-25-26-8-14-35-25)16-22(17-21)34-20-3-5-23(6-4-20)36(30,31)28-9-12-32-13-10-28\/h3-8,14-17H,9-13H2,1-2H3,(H,26,27,29)", "inchi-key": "FTAUVKBULYPEQD-UHFFFAOYSA-N", "molecularformula": "C25H27N3O6S2", "molecularweight": "529.63", "heavyatoms": "36", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.28", "rotatablebonds": "10", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "141.39", "tpsa": "143.6", "ilogp": "3.92", "xlogp3": "3.9", "wlogp": "5.06", "mlogp": "1.55", "silicos-it_logp": "3.84", "consensus_logp": "3.65", "esol_logs": "-5.27", "esol_solubility_mg": "0.00284", "esol_solubility_mol": "0.00000537", "esol_class": "Moderately soluble", "ali_logs": "-6.62", "ali_solubility_mg": "0.000128", "ali_solubility_mol": "0.000000242", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.98", "silicos-it_solubility_mg": "0.0000558", "silicos-it_solubility_mol": "0.000000105", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.76", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "3.86", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.474", "SASA": "850.904", "FOSA": "371.37", "FISA": "137.99", "PISA": "302.36", "WPSA": "39.173", "volume": "1536.45", "donorHB": "1", "accptHB": "11.45", "dip_2_V": "0.013028", "ACxDN_5_SA": "0.0134563", "glob": "0.756769", "QPpolrz": "52.443", "QPlogPC16": "16.403", "QPlogPoct": "25.322", "QPlogPw": "15.533", "QPlogPo_w": "3.588", "QPlogS": "-5.996", "CIQPlogS": "-6.453", "QPlogHERG": "-6.91", "QPPCaco": "486.7", "QPlogBB": "-1.489", "QPPMDCK": "372.311", "QPlogKp": "-2.134", "IP_eV": "9.333", "EA_eV": "1", "metab": "6", "QPlogKhsa": "0.032", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "83.094", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "4", "Jm": "0.00393304" }, { "gkdb_id": "GKA24-13b", "pdb_name": "GKA24-13b", "ec50_2.5": "", "ec50_5": "0.052", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 1.8", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "620", "pubchem_id": "70687724", "chembl_id": "CHEMBL2022801", "zinc_id": "ZINC000084615546", "bindingdb id": "BDBM50381613", "iupac name": "N-(5-fluoro-1,3-thiazol-2-yl)-3-(3-methylbut-2-enoxy)-5-(4-morpholin-4-ylsulfonylphenoxy)benzamide", "smiles": "CC(=CCOc1cc(Oc2ccc(cc2)S(=O)(=O)N2CCOCC2)cc(c1)C(=O)Nc1ncc(s1)F)C", "inchi": "InChI=1S\/C25H26FN3O6S2\/c1-17(2)7-10-34-20-13-18(24(30)28-25-27-16-23(26)36-25)14-21(15-20)35-19-3-5-22(6-4-19)37(31,32)29-8-11-33-12-9-29\/h3-7,13-16H,8-12H2,1-2H3,(H,27,28,30)", "inchi-key": "PIBYTEJAZPZECT-UHFFFAOYSA-N", "molecularformula": "C25H26FN3O6S2", "molecularweight": "547.62", "heavyatoms": "37", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.28", "rotatablebonds": "10", "h-bondacceptors": "9", "h-bonddonors": "1", "molarrefractivity": "141.35", "tpsa": "143.6", "ilogp": "4.33", "xlogp3": "4.33", "wlogp": "5.62", "mlogp": "1.92", "silicos-it_logp": "4.27", "consensus_logp": "4.1", "esol_logs": "-5.64", "esol_solubility_mg": "0.00125", "esol_solubility_mol": "0.00000227", "esol_class": "Moderately soluble", "ali_logs": "-7.06", "ali_solubility_mg": "0.0000475", "ali_solubility_mol": "8.68E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.24", "silicos-it_solubility_mg": "0.0000319", "silicos-it_solubility_mol": "5.82E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.57", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "3.95", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.877", "SASA": "860.237", "FOSA": "371.37", "FISA": "138.08", "PISA": "263.67", "WPSA": "87.109", "volume": "1552.30", "donorHB": "1", "accptHB": "11.45", "dip_2_V": "0.022248", "ACxDN_5_SA": "0.0133103", "glob": "0.753700", "QPpolrz": "52.708", "QPlogPC16": "15.974", "QPlogPoct": "25.705", "QPlogPw": "15.31", "QPlogPo_w": "3.822", "QPlogS": "-6.367", "CIQPlogS": "-6.818", "QPlogHERG": "-6.775", "QPPCaco": "485.771", "QPlogBB": "-1.386", "QPPMDCK": "680.151", "QPlogKp": "-2.271", "IP_eV": "9.463", "EA_eV": "1.217", "metab": "6", "QPlogKhsa": "0.072", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "84.449", "SAfluorine": "49.551", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "4", "Jm": "0.00125922" }, { "gkdb_id": "GKA24-14a", "pdb_name": "GKA24-14a", "ec50_2.5": "", "ec50_5": "0.0626", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 1.5", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "621", "pubchem_id": "70681373", "chembl_id": "CHEMBL2022802", "zinc_id": "ZINC000084615548", "bindingdb id": "BDBM50381614", "iupac name": "3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1,3-thiazol-2-yl)benzamide", "smiles": "C[C@@H]1O[C@H](C)CN(C1)S(=O)(=O)c1ccc(cc1)Oc1cc(OCC=C(C)C)cc(c1)C(=O)Nc1nccs1", "inchi": "InChI=1S\/C27H31N3O6S2\/c1-18(2)9-11-34-23-13-21(26(31)29-27-28-10-12-37-27)14-24(15-23)36-22-5-7-25(8-6-22)38(32,33)30-16-19(3)35-20(4)17-30\/h5-10,12-15,19-20H,11,16-17H2,1-4H3,(H,28,29,31)\/t19-,20+", "inchi-key": "SXULOFMDIKNXLM-BGYRXZFFSA-N", "molecularformula": "C27H31N3O6S2", "molecularweight": "557.68", "heavyatoms": "38", "aromaticheavyatoms": "17", "stereocentres": "2", "fractioncsp3": "0.33", "rotatablebonds": "10", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "151", "tpsa": "143.6", "ilogp": "4.51", "xlogp3": "4.76", "wlogp": "5.84", "mlogp": "1.96", "silicos-it_logp": "4.08", "consensus_logp": "4.23", "esol_logs": "-5.97", "esol_solubility_mg": "0.000601", "esol_solubility_mol": "0.00000108", "esol_class": "Moderately soluble", "ali_logs": "-7.51", "ali_solubility_mg": "0.0000173", "ali_solubility_mol": "3.11E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.26", "silicos-it_solubility_mg": "0.0000309", "silicos-it_solubility_mol": "5.55E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.32", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.82", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.736", "SASA": "930.484", "FOSA": "445.06", "FISA": "138.9", "PISA": "307.34", "WPSA": "39.174", "volume": "1667.74", "donorHB": "1", "accptHB": "11.45", "dip_2_V": "0.045764", "ACxDN_5_SA": "0.0123054", "glob": "0.730931", "QPpolrz": "57.746", "QPlogPC16": "17.948", "QPlogPoct": "27.528", "QPlogPw": "15.765", "QPlogPo_w": "4.393", "QPlogS": "-7.389", "CIQPlogS": "-7.023", "QPlogHERG": "-7.352", "QPPCaco": "477.208", "QPlogBB": "-1.616", "QPPMDCK": "364.475", "QPlogKp": "-2.133", "IP_eV": "9.409", "EA_eV": "1.065", "metab": "6", "QPlogKhsa": "0.363", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "87.655", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "4", "Jm": "0.0001679" }, { "gkdb_id": "GKA24-14b", "pdb_name": "GKA24-14b", "ec50_2.5": "", "ec50_5": "0.0654", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 1.7", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "622", "pubchem_id": "70685590", "chembl_id": "CHEMBL2023050", "zinc_id": "ZINC000084635116", "bindingdb id": "BDBM50381615", "iupac name": "3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)-5-(3-methylbut-2-enoxy)benzamide", "smiles": "C[C@@H]1O[C@H](C)CN(C1)S(=O)(=O)c1ccc(cc1)Oc1cc(OCC=C(C)C)cc(c1)C(=O)Nc1ncc(s1)F", "inchi": "InChI=1S\/C27H30FN3O6S2\/c1-17(2)9-10-35-22-11-20(26(32)30-27-29-14-25(28)38-27)12-23(13-22)37-21-5-7-24(8-6-21)39(33,34)31-15-18(3)36-19(4)16-31\/h5-9,11-14,18-19H,10,15-16H2,1-4H3,(H,29,30,32)\/t18-,19+", "inchi-key": "DXNXJXNGSQGOER-KDURUIRLSA-N", "molecularformula": "C27H30FN3O6S2", "molecularweight": "575.67", "heavyatoms": "39", "aromaticheavyatoms": "17", "stereocentres": "2", "fractioncsp3": "0.33", "rotatablebonds": "10", "h-bondacceptors": "9", "h-bonddonors": "1", "molarrefractivity": "150.96", "tpsa": "143.6", "ilogp": "4.26", "xlogp3": "5.2", "wlogp": "6.4", "mlogp": "2.32", "silicos-it_logp": "4.51", "consensus_logp": "4.54", "esol_logs": "-6.35", "esol_solubility_mg": "0.000258", "esol_solubility_mol": "0.000000449", "esol_class": "Poorly soluble", "ali_logs": "-7.96", "ali_solubility_mg": "0.00000625", "ali_solubility_mol": "1.09E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.51", "silicos-it_solubility_mg": "0.0000177", "silicos-it_solubility_mol": "3.07E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-6.12", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.91", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.572", "SASA": "939.811", "FOSA": "445.05", "FISA": "138.98", "PISA": "268.65", "WPSA": "87.111", "volume": "1683.60", "donorHB": "1", "accptHB": "11.45", "dip_2_V": "0.043647", "ACxDN_5_SA": "0.0121833", "glob": "0.728257", "QPpolrz": "58.011", "QPlogPC16": "17.526", "QPlogPoct": "27.756", "QPlogPw": "15.542", "QPlogPo_w": "4.628", "QPlogS": "-7.762", "CIQPlogS": "-7.389", "QPlogHERG": "-7.21", "QPPCaco": "476.338", "QPlogBB": "-1.512", "QPPMDCK": "665.896", "QPlogKp": "-2.27", "IP_eV": "9.537", "EA_eV": "1.291", "metab": "6", "QPlogKhsa": "0.404", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "89.017", "SAfluorine": "49.551", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "4", "Jm": "5.33998E-0" }, { "gkdb_id": "GKA24-15a", "pdb_name": "GKA24-15a", "ec50_2.5": "", "ec50_5": "0.101", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 1.7", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "623", "pubchem_id": "70696106", "chembl_id": "CHEMBL2023051", "zinc_id": "ZINC000101504949", "bindingdb id": "BDBM50381616", "iupac name": "3-(3-methylbut-2-enoxy)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide", "smiles": "CC(=CCOc1cc(Oc2ccc(cc2)S(=O)(=O)N2CC3CCC(C2)O3)cc(c1)C(=O)Nc1nccs1)C", "inchi": "InChI=1S\/C27H29N3O6S2\/c1-18(2)9-11-34-23-13-19(26(31)29-27-28-10-12-37-27)14-24(15-23)35-20-5-7-25(8-6-20)38(32,33)30-16-21-3-4-22(17-30)36-21\/h5-10,12-15,21-22H,3-4,11,16-17H2,1-2H3,(H,28,29,31)", "inchi-key": "ACCXEVDGIPNJDN-UHFFFAOYSA-N", "molecularformula": "C27H29N3O6S2", "molecularweight": "555.67", "heavyatoms": "38", "aromaticheavyatoms": "17", "stereocentres": "2", "fractioncsp3": "0.33", "rotatablebonds": "10", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "148.89", "tpsa": "143.6", "ilogp": "3.99", "xlogp3": "4.52", "wlogp": "5.59", "mlogp": "1.96", "silicos-it_logp": "3.9", "consensus_logp": "3.99", "esol_logs": "-5.8", "esol_solubility_mg": "0.000873", "esol_solubility_mol": "0.00000157", "esol_class": "Moderately soluble", "ali_logs": "-7.26", "ali_solubility_mg": "0.0000306", "ali_solubility_mol": "5.51E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.04", "silicos-it_solubility_mg": "0.0000513", "silicos-it_solubility_mol": "9.23E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.48", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "5.45", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "3", "CNS": "-2", "dipole": "7.757", "SASA": "795.376", "FOSA": "401.76", "FISA": "142.3", "PISA": "197.13", "WPSA": "54.181", "volume": "1463.78", "donorHB": "1", "accptHB": "11.45", "dip_2_V": "0.041109", "ACxDN_5_SA": "0.0143957", "glob": "0.783869", "QPpolrz": "49.815", "QPlogPC16": "14.931", "QPlogPoct": "24.898", "QPlogPw": "15.16", "QPlogPo_w": "3.06", "QPlogS": "-5.428", "CIQPlogS": "-6.224", "QPlogHERG": "-5.969", "QPPCaco": "443.066", "QPlogBB": "-1.269", "QPPMDCK": "406.47", "QPlogKp": "-2.776", "IP_eV": "8.013", "EA_eV": "1.544", "metab": "8", "QPlogKhsa": "-0.053", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "79.271", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "11", "in56": "19", "noncon": "12", "Jm": "0.00347461" }, { "gkdb_id": "GKA24-15b", "pdb_name": "GKA24-15b", "ec50_2.5": "", "ec50_5": "0.078", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 1.9", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "624", "pubchem_id": "70681393", "chembl_id": "CHEMBL2023052", "zinc_id": "ZINC000101504956", "bindingdb id": "BDBM50381617", "iupac name": "N-(5-fluoro-1,3-thiazol-2-yl)-3-(3-methylbut-2-enoxy)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide", "smiles": "CC(=CCOc1cc(Oc2ccc(cc2)S(=O)(=O)N2CC3CCC(C2)O3)cc(c1)C(=O)Nc1ncc(s1)F)C", "inchi": "InChI=1S\/C27H28FN3O6S2\/c1-17(2)9-10-35-22-11-18(26(32)30-27-29-14-25(28)38-27)12-23(13-22)36-19-5-7-24(8-6-19)39(33,34)31-15-20-3-4-21(16-31)37-20\/h5-9,11-14,20-21H,3-4,10,15-16H2,1-2H3,(H,29,30,32)", "inchi-key": "WLNRSXUPQQKTNY-UHFFFAOYSA-N", "molecularformula": "C27H28FN3O6S2", "molecularweight": "573.66", "heavyatoms": "39", "aromaticheavyatoms": "17", "stereocentres": "2", "fractioncsp3": "0.33", "rotatablebonds": "10", "h-bondacceptors": "9", "h-bonddonors": "1", "molarrefractivity": "148.85", "tpsa": "143.6", "ilogp": "4.24", "xlogp3": "4.95", "wlogp": "6.15", "mlogp": "2.32", "silicos-it_logp": "4.34", "consensus_logp": "4.4", "esol_logs": "-6.18", "esol_solubility_mg": "0.000381", "esol_solubility_mol": "0.000000664", "esol_class": "Poorly soluble", "ali_logs": "-7.71", "ali_solubility_mg": "0.0000113", "ali_solubility_mol": "1.97E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.29", "silicos-it_solubility_mg": "0.0000293", "silicos-it_solubility_mol": "5.11E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.28", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "5.54", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "3", "CNS": "-2", "dipole": "9.376", "SASA": "804.704", "FOSA": "401.76", "FISA": "142.36", "PISA": "158.45", "WPSA": "102.11", "volume": "1479.62", "donorHB": "1", "accptHB": "11.45", "dip_2_V": "0.059419", "ACxDN_5_SA": "0.0142288", "glob": "0.780362", "QPpolrz": "50.079", "QPlogPC16": "14.493", "QPlogPoct": "25.405", "QPlogPw": "14.936", "QPlogPo_w": "3.293", "QPlogS": "-5.797", "CIQPlogS": "-6.59", "QPlogHERG": "-5.842", "QPPCaco": "442.397", "QPlogBB": "-1.166", "QPPMDCK": "742.862", "QPlogKp": "-2.913", "IP_eV": "8.049", "EA_eV": "1.579", "metab": "8", "QPlogKhsa": "-0.014", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "80.624", "SAfluorine": "49.551", "SAamideO": "0", "NandO": "9", "RuleOfThree": "2", "in34": "11", "in56": "19", "noncon": "12", "Jm": "0.00111737" }, { "gkdb_id": "GKA24-16a", "pdb_name": "GKA24-16a", "ec50_2.5": "", "ec50_5": "0.0523", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 1.9", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "625", "pubchem_id": "70685591", "chembl_id": "CHEMBL2023053", "zinc_id": "ZINC000084632378", "bindingdb id": "BDBM50381618", "iupac name": "3-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1,3-thiazol-2-yl)benzamide", "smiles": "F[C@H]1CCN(C1)S(=O)(=O)c1ccc(cc1)Oc1cc(OCC=C(C)C)cc(c1)C(=O)Nc1nccs1", "inchi": "InChI=1S\/C25H26FN3O5S2\/c1-17(2)8-11-33-21-13-18(24(30)28-25-27-9-12-35-25)14-22(15-21)34-20-3-5-23(6-4-20)36(31,32)29-10-7-19(26)16-29\/h3-6,8-9,12-15,19H,7,10-11,16H2,1-2H3,(H,27,28,30)\/t19-\/m0\/s1", "inchi-key": "KIBCHNCQTPWSGC-IBGZPJMESA-N", "molecularformula": "C25H26FN3O5S2", "molecularweight": "531.62", "heavyatoms": "36", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.28", "rotatablebonds": "10", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "140.35", "tpsa": "134.4", "ilogp": "3.78", "xlogp3": "4.81", "wlogp": "6.19", "mlogp": "2.43", "silicos-it_logp": "4.26", "consensus_logp": "4.29", "esol_logs": "-5.86", "esol_solubility_mg": "0.000741", "esol_solubility_mol": "0.00000139", "esol_class": "Moderately soluble", "ali_logs": "-7.37", "ali_solubility_mg": "0.0000229", "ali_solubility_mol": "4.31E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.28", "silicos-it_solubility_mg": "0.0000277", "silicos-it_solubility_mol": "5.21E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.13", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "2", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.24", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "3.146", "SASA": "837.611", "FOSA": "322.08", "FISA": "134.21", "PISA": "305.02", "WPSA": "76.299", "volume": "1544.31", "donorHB": "1", "accptHB": "9.75", "dip_2_V": "0.006410", "ACxDN_5_SA": "0.0116402", "glob": "0.771400", "QPpolrz": "52.784", "QPlogPC16": "16.088", "QPlogPoct": "24.686", "QPlogPw": "13.832", "QPlogPo_w": "4.558", "QPlogS": "-6.614", "CIQPlogS": "-7.144", "QPlogHERG": "-6.686", "QPPCaco": "528.677", "QPlogBB": "-1.295", "QPPMDCK": "650.31", "QPlogKp": "-2.054", "IP_eV": "9.47", "EA_eV": "1.121", "metab": "5", "QPlogKhsa": "0.431", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "89.414", "SAfluorine": "38.802", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "22", "noncon": "4", "Jm": "0.00114032" }, { "gkdb_id": "GKA24-16b", "pdb_name": "GKA24-16b", "ec50_2.5": "", "ec50_5": "0.0448", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 2.2", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "626", "pubchem_id": "60150713", "chembl_id": "CHEMBL2023054", "zinc_id": "ZINC000208230697", "bindingdb id": "BDBM50381619", "iupac name": "3-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)-5-(3-methylbut-2-enoxy)benzamide", "smiles": "F[C@H]1CCN(C1)S(=O)(=O)c1ccc(cc1)Oc1cc(OCC=C(C)C)cc(c1)C(=O)Nc1ncc(s1)F", "inchi": "InChI=1S\/C25H25F2N3O5S2\/c1-16(2)8-10-34-20-11-17(24(31)29-25-28-14-23(27)36-25)12-21(13-20)35-19-3-5-22(6-4-19)37(32,33)30-9-7-18(26)15-30\/h3-6,8,11-14,18H,7,9-10,15H2,1-2H3,(H,28,29,31)\/t18-\/m0\/s1", "inchi-key": "UCEWQSGJSJZKKB-SFHVURJKSA-N", "molecularformula": "C25H25F2N3O5S2", "molecularweight": "549.61", "heavyatoms": "37", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.28", "rotatablebonds": "10", "h-bondacceptors": "9", "h-bonddonors": "1", "molarrefractivity": "140.31", "tpsa": "134.4", "ilogp": "3.88", "xlogp3": "5.25", "wlogp": "6.75", "mlogp": "2.8", "silicos-it_logp": "4.69", "consensus_logp": "4.68", "esol_logs": "-6.24", "esol_solubility_mg": "0.00032", "esol_solubility_mol": "0.000000582", "esol_class": "Poorly soluble", "ali_logs": "-7.82", "ali_solubility_mg": "0.00000827", "ali_solubility_mol": "0.000000015", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.54", "silicos-it_solubility_mg": "0.0000159", "silicos-it_solubility_mol": "2.88E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.93", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.34", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "1.904", "SASA": "846.983", "FOSA": "322.07", "FISA": "134.34", "PISA": "266.33", "WPSA": "124.22", "volume": "1560.21", "donorHB": "1", "accptHB": "9.75", "dip_2_V": "0.002324", "ACxDN_5_SA": "0.0115115", "glob": "0.768091", "QPpolrz": "53.05", "QPlogPC16": "15.655", "QPlogPoct": "24.887", "QPlogPw": "13.609", "QPlogPo_w": "4.792", "QPlogS": "-6.988", "CIQPlogS": "-7.511", "QPlogHERG": "-6.555", "QPPCaco": "527.106", "QPlogBB": "-1.192", "QPPMDCK": "1186.50", "QPlogKp": "-2.193", "IP_eV": "9.601", "EA_eV": "1.392", "metab": "5", "QPlogKhsa": "0.472", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "90.765", "SAfluorine": "88.352", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "22", "noncon": "4", "Jm": "0.00036228" }, { "gkdb_id": "GKA24-17a", "pdb_name": "GKA24-17a", "ec50_2.5": "", "ec50_5": "0.0904", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 1.7", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "627", "pubchem_id": "70689789", "chembl_id": "CHEMBL2023055", "zinc_id": "ZINC000084632382", "bindingdb id": "BDBM50381620", "iupac name": "3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1,3-thiazol-2-yl)benzamide", "smiles": "COC1CCN(CC1)S(=O)(=O)c1ccc(cc1)Oc1cc(OCC=C(C)C)cc(c1)C(=O)Nc1nccs1", "inchi": "InChI=1S\/C27H31N3O6S2\/c1-19(2)10-14-35-23-16-20(26(31)29-27-28-11-15-37-27)17-24(18-23)36-22-4-6-25(7-5-22)38(32,33)30-12-8-21(34-3)9-13-30\/h4-7,10-11,15-18,21H,8-9,12-14H2,1-3H3,(H,28,29,31)", "inchi-key": "RSQVANLBVQMPIA-UHFFFAOYSA-N", "molecularformula": "C27H31N3O6S2", "molecularweight": "557.68", "heavyatoms": "38", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.33", "rotatablebonds": "11", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "151", "tpsa": "143.6", "ilogp": "4.07", "xlogp3": "4.68", "wlogp": "5.84", "mlogp": "1.96", "silicos-it_logp": "4.15", "consensus_logp": "4.14", "esol_logs": "-5.85", "esol_solubility_mg": "0.000786", "esol_solubility_mol": "0.00000141", "esol_class": "Moderately soluble", "ali_logs": "-7.42", "ali_solubility_mg": "0.000021", "ali_solubility_mol": "3.76E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.38", "silicos-it_solubility_mg": "0.0000234", "silicos-it_solubility_mol": "4.19E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.38", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.48", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.817", "SASA": "901.55", "FOSA": "424.36", "FISA": "134.20", "PISA": "303.14", "WPSA": "39.834", "volume": "1644.17", "donorHB": "1", "accptHB": "11.45", "dip_2_V": "0.014114", "ACxDN_5_SA": "0.0127003", "glob": "0.747264", "QPpolrz": "56.12", "QPlogPC16": "17.482", "QPlogPoct": "26.558", "QPlogPw": "15.414", "QPlogPo_w": "4.287", "QPlogS": "-6.72", "CIQPlogS": "-6.958", "QPlogHERG": "-7.067", "QPPCaco": "528.728", "QPlogBB": "-1.544", "QPPMDCK": "410.587", "QPlogKp": "-1.965", "IP_eV": "9.427", "EA_eV": "1.067", "metab": "5", "QPlogKhsa": "0.27", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "87.83", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "5", "Jm": "0.00115225" }, { "gkdb_id": "GKA24-17b", "pdb_name": "GKA24-17b", "ec50_2.5": "", "ec50_5": "0.0646", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 1.7", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "628", "pubchem_id": "70696107", "chembl_id": "CHEMBL2023056", "zinc_id": "ZINC000084618985", "bindingdb id": "BDBM50381621", "iupac name": "N-(5-fluoro-1,3-thiazol-2-yl)-3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide", "smiles": "COC1CCN(CC1)S(=O)(=O)c1ccc(cc1)Oc1cc(OCC=C(C)C)cc(c1)C(=O)Nc1ncc(s1)F", "inchi": "InChI=1S\/C27H30FN3O6S2\/c1-18(2)10-13-36-22-14-19(26(32)30-27-29-17-25(28)38-27)15-23(16-22)37-21-4-6-24(7-5-21)39(33,34)31-11-8-20(35-3)9-12-31\/h4-7,10,14-17,20H,8-9,11-13H2,1-3H3,(H,29,30,32)", "inchi-key": "KESKXWPXUFDYPI-UHFFFAOYSA-N", "molecularformula": "C27H30FN3O6S2", "molecularweight": "575.67", "heavyatoms": "39", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.33", "rotatablebonds": "11", "h-bondacceptors": "9", "h-bonddonors": "1", "molarrefractivity": "150.96", "tpsa": "143.6", "ilogp": "4.32", "xlogp3": "5.11", "wlogp": "6.4", "mlogp": "2.32", "silicos-it_logp": "4.58", "consensus_logp": "4.55", "esol_logs": "-6.23", "esol_solubility_mg": "0.000343", "esol_solubility_mol": "0.000000596", "esol_class": "Poorly soluble", "ali_logs": "-7.87", "ali_solubility_mg": "0.00000775", "ali_solubility_mol": "1.35E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.63", "silicos-it_solubility_mg": "0.0000133", "silicos-it_solubility_mol": "2.32E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.18", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.58", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.214", "SASA": "910.832", "FOSA": "424.33", "FISA": "134.27", "PISA": "264.44", "WPSA": "87.77", "volume": "1659.99", "donorHB": "1", "accptHB": "11.45", "dip_2_V": "0.010698", "ACxDN_5_SA": "0.0125709", "glob": "0.744384", "QPpolrz": "56.383", "QPlogPC16": "17.055", "QPlogPoct": "26.767", "QPlogPw": "15.191", "QPlogPo_w": "4.522", "QPlogS": "-7.092", "CIQPlogS": "-7.324", "QPlogHERG": "-6.929", "QPPCaco": "527.885", "QPlogBB": "-1.439", "QPPMDCK": "750.329", "QPlogKp": "-2.103", "IP_eV": "9.561", "EA_eV": "1.301", "metab": "5", "QPlogKhsa": "0.31", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "89.191", "SAfluorine": "49.551", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "5", "Jm": "0.00036792" }, { "gkdb_id": "GKA24-18", "pdb_name": "GKA24-18", "ec50_2.5": "", "ec50_5": "0.25", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 0.9", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "629", "pubchem_id": "70687742", "chembl_id": "CHEMBL2023057", "zinc_id": "ZINC000084596126", "bindingdb id": "BDBM50381622", "iupac name": "3-(4-cyclopropylsulfonylphenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(3-methylbut-2-enoxy)benzamide", "smiles": "CC(=CCOc1cc(Oc2ccc(cc2)S(=O)(=O)C2CC2)cc(c1)C(=O)Nc1scc(n1)c1ccc(cc1)F)C", "inchi": "InChI=1S\/C30H27FN2O5S2\/c1-19(2)13-14-37-24-15-21(29(34)33-30-32-28(18-39-30)20-3-5-22(31)6-4-20)16-25(17-24)38-23-7-9-26(10-8-23)40(35,36)27-11-12-27\/h3-10,13,15-18,27H,11-12,14H2,1-2H3,(H,32,33,34)", "inchi-key": "BNFLBFHMZHLXSI-UHFFFAOYSA-N", "molecularformula": "C30H27FN2O5S2", "molecularweight": "578.67", "heavyatoms": "40", "aromaticheavyatoms": "23", "stereocentres": "0", "fractioncsp3": "0.2", "rotatablebonds": "11", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "154.08", "tpsa": "131.2", "ilogp": "4.55", "xlogp3": "6.68", "wlogp": "8.52", "mlogp": "4", "silicos-it_logp": "6.9", "consensus_logp": "6.13", "esol_logs": "-7.34", "esol_solubility_mg": "0.0000267", "esol_solubility_mol": "4.62E-08", "esol_class": "Poorly soluble", "ali_logs": "-9.24", "ali_solubility_mg": "0.000000334", "ali_solubility_mol": "5.78E-10", "ali_class": "Poorly soluble", "silicos-it_logsw": "-10.12", "silicos-it_solubility_mg": "4.34E-08", "silicos-it_solubility_mol": "7.50E-11", "silicos-it_class": "Insoluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.09", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.05", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "7.289", "SASA": "944.266", "FOSA": "335.30", "FISA": "116.80", "PISA": "392.40", "WPSA": "99.745", "volume": "1709.72", "donorHB": "1", "accptHB": "9.25", "dip_2_V": "0.031074", "ACxDN_5_SA": "0.009796", "glob": "0.732297", "QPpolrz": "60.238", "QPlogPC16": "18.563", "QPlogPoct": "27.363", "QPlogPw": "14.081", "QPlogPo_w": "6.111", "QPlogS": "-8.815", "CIQPlogS": "-8.442", "QPlogHERG": "-7.735", "QPPCaco": "773.05", "QPlogBB": "-1.186", "QPPMDCK": "1318.00", "QPlogKp": "-1.426", "IP_eV": "9.128", "EA_eV": "1.183", "metab": "5", "QPlogKhsa": "0.965", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "88.502", "SAfluorine": "46.795", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "3", "in56": "23", "noncon": "3", "Jm": "3.32385E-0" }, { "gkdb_id": "GKA24-19", "pdb_name": "GKA24-19", "ec50_2.5": "", "ec50_5": "0.89", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 0.7", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "630", "pubchem_id": "70691929", "chembl_id": "CHEMBL2023058", "zinc_id": "ZINC000084596128", "bindingdb id": "BDBM50381623", "iupac name": "N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-cyclopropylsulfonylphenoxy)-5-(3-methylbut-2-enoxy)benzamide", "smiles": "CC(=CCOc1cc(Oc2ccc(cc2)S(=O)(=O)C2CC2)cc(c1)C(=O)Nc1scc(n1)C(C)(C)C)C", "inchi": "InChI=1S\/C28H32N2O5S2\/c1-18(2)12-13-34-21-14-19(26(31)30-27-29-25(17-36-27)28(3,4)5)15-22(16-21)35-20-6-8-23(9-7-20)37(32,33)24-10-11-24\/h6-9,12,14-17,24H,10-11,13H2,1-5H3,(H,29,30,31)", "inchi-key": "LLTXSJJPXCSNBM-UHFFFAOYSA-N", "molecularformula": "C28H32N2O5S2", "molecularweight": "540.69", "heavyatoms": "37", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.36", "rotatablebonds": "11", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "147.95", "tpsa": "131.2", "ilogp": "4.45", "xlogp3": "6.62", "wlogp": "7.59", "mlogp": "3.72", "silicos-it_logp": "6.32", "consensus_logp": "5.74", "esol_logs": "-6.98", "esol_solubility_mg": "0.000057", "esol_solubility_mol": "0.000000105", "esol_class": "Poorly soluble", "ali_logs": "-9.18", "ali_solubility_mg": "0.00000036", "ali_solubility_mol": "6.67E-10", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.59", "silicos-it_solubility_mg": "0.0000014", "silicos-it_solubility_mol": "2.59E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-4.9", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.13", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "12.033", "SASA": "915.116", "FOSA": "525.45", "FISA": "111.89", "PISA": "231.37", "WPSA": "46.398", "volume": "1675.50", "donorHB": "1", "accptHB": "9.25", "dip_2_V": "0.086420", "ACxDN_5_SA": "0.010108", "glob": "0.745509", "QPpolrz": "56.688", "QPlogPC16": "17.175", "QPlogPoct": "26.366", "QPlogPw": "12.643", "QPlogPo_w": "5.543", "QPlogS": "-7.898", "CIQPlogS": "-7.303", "QPlogHERG": "-6.753", "QPPCaco": "860.687", "QPlogBB": "-1.267", "QPPMDCK": "755.258", "QPlogKp": "-1.806", "IP_eV": "9.335", "EA_eV": "1.051", "metab": "5", "QPlogKhsa": "0.837", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "86.015", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "3", "in56": "17", "noncon": "3", "Jm": "0.00010667" }, { "gkdb_id": "GKA24-20", "pdb_name": "GKA24-20", "ec50_2.5": "", "ec50_5": "0.12", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 1.5", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "631", "pubchem_id": "136264103", "chembl_id": "", "zinc_id": "ZINC000084615137", "bindingdb id": "", "iupac name": "3-(4-cyclopropylsulfonylphenoxy)-5-(3-methylbut-2-enoxy)-N-(4-oxo-1,3-thiazolidin-2-ylidene)benzamide", "smiles": "CC(=CCOc1cc(Oc2ccc(cc2)S(=O)(=O)C2CC2)cc(c1)C(=O)NC1=NC(=O)CS1)C", "inchi": "InChI=1S\/C24H24N2O6S2\/c1-15(2)9-10-31-18-11-16(23(28)26-24-25-22(27)14-33-24)12-19(13-18)32-17-3-5-20(6-4-17)34(29,30)21-7-8-21\/h3-6,9,11-13,21H,7-8,10,14H2,1-2H3,(H,25,26,27,28)", "inchi-key": "MXICWTQJUFSFHD-UHFFFAOYSA-N", "molecularformula": "C24H24N2O6S2", "molecularweight": "500.59", "heavyatoms": "34", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.29", "rotatablebonds": "10", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "134.1", "tpsa": "144.8", "ilogp": "3.27", "xlogp3": "4.38", "wlogp": "4.76", "mlogp": "3.11", "silicos-it_logp": "4.42", "consensus_logp": "3.99", "esol_logs": "-5.3", "esol_solubility_mg": "0.00248", "esol_solubility_mol": "0.00000496", "esol_class": "Moderately soluble", "ali_logs": "-7.14", "ali_solubility_mg": "0.0000365", "ali_solubility_mol": "7.29E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.87", "silicos-it_solubility_mg": "0.0000671", "silicos-it_solubility_mol": "0.000000134", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.24", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.09", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "3.594", "SASA": "833.158", "FOSA": "389.95", "FISA": "196.41", "PISA": "194.42", "WPSA": "52.361", "volume": "1490.26", "donorHB": "1", "accptHB": "11.25", "dip_2_V": "0.008665", "ACxDN_5_SA": "0.0135028", "glob": "0.757319", "QPpolrz": "49.564", "QPlogPC16": "15.707", "QPlogPoct": "24.315", "QPlogPw": "14.961", "QPlogPo_w": "2.906", "QPlogS": "-5.826", "CIQPlogS": "-5.591", "QPlogHERG": "-6.386", "QPPCaco": "135.926", "QPlogBB": "-2.134", "QPPMDCK": "110.761", "QPlogKp": "-3.59", "IP_eV": "9.886", "EA_eV": "1.265", "metab": "5", "QPlogKhsa": "-0.046", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "69.184", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "3", "in56": "17", "noncon": "4", "Jm": "0.00019178" }, { "gkdb_id": "GKA24-21", "pdb_name": "GKA24-21", "ec50_2.5": "", "ec50_5": "0.0901", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 1.5", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "632", "pubchem_id": "70681394", "chembl_id": "CHEMBL2023060", "zinc_id": "ZINC000084596131", "bindingdb id": "BDBM50381625", "iupac name": "3-(4-cyclopropylsulfonylphenoxy)-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylbut-2-enoxy)benzamide", "smiles": "CC(=CCOc1cc(Oc2ccc(cc2)S(=O)(=O)C2CC2)cc(c1)C(=O)Nc1cc(n(n1)C)C)C", "inchi": "InChI=1S\/C26H29N3O5S\/c1-17(2)11-12-33-21-14-19(26(30)27-25-13-18(3)29(4)28-25)15-22(16-21)34-20-5-7-23(8-6-20)35(31,32)24-9-10-24\/h5-8,11,13-16,24H,9-10,12H2,1-4H3,(H,27,28,30)", "inchi-key": "MPTPCIISFSPKKK-UHFFFAOYSA-N", "molecularformula": "C26H29N3O5S", "molecularweight": "495.59", "heavyatoms": "35", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.31", "rotatablebonds": "10", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "135.03", "tpsa": "107.9", "ilogp": "3.63", "xlogp3": "4.59", "wlogp": "5.88", "mlogp": "3.34", "silicos-it_logp": "3.8", "consensus_logp": "4.25", "esol_logs": "-5.5", "esol_solubility_mg": "0.00155", "esol_solubility_mol": "0.00000313", "esol_class": "Moderately soluble", "ali_logs": "-6.58", "ali_solubility_mg": "0.00013", "ali_solubility_mol": "0.000000263", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.32", "silicos-it_solubility_mg": "0.0000237", "silicos-it_solubility_mol": "4.79E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.06", "lipinski_violations": "0", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "3.66", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "11.518", "SASA": "884.461", "FOSA": "499.42", "FISA": "129.89", "PISA": "254.42", "WPSA": "0.707", "volume": "1570.07", "donorHB": "1", "accptHB": "8.75", "dip_2_V": "0.084488", "ACxDN_5_SA": "0.009893", "glob": "0.738642", "QPpolrz": "53.331", "QPlogPC16": "16.226", "QPlogPoct": "24.752", "QPlogPw": "12.56", "QPlogPo_w": "4.818", "QPlogS": "-7.521", "CIQPlogS": "-6.591", "QPlogHERG": "-6.974", "QPPCaco": "580.887", "QPlogBB": "-1.564", "QPPMDCK": "277.482", "QPlogKp": "-2.153", "IP_eV": "8.93", "EA_eV": "0.71", "metab": "5", "QPlogKhsa": "0.698", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "3", "in56": "17", "noncon": "3", "Jm": "0.00010485" }, { "gkdb_id": "GKA24-22", "pdb_name": "GKA24-22", "ec50_2.5": "", "ec50_5": "0.165", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 1.6", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "633", "pubchem_id": "70683488", "chembl_id": "CHEMBL2023061", "zinc_id": "ZINC000084596134", "bindingdb id": "BDBM50381626", "iupac name": "3-(4-cyclopropylsulfonylphenoxy)-5-(3-methylbut-2-enoxy)-N-(5-methylpyrazin-2-yl)benzamide", "smiles": "CC(=CCOc1cc(Oc2ccc(cc2)S(=O)(=O)C2CC2)cc(c1)C(=O)Nc1cnc(cn1)C)C", "inchi": "InChI=1S\/C26H27N3O5S\/c1-17(2)10-11-33-21-12-19(26(30)29-25-16-27-18(3)15-28-25)13-22(14-21)34-20-4-6-23(7-5-20)35(31,32)24-8-9-24\/h4-7,10,12-16,24H,8-9,11H2,1-3H3,(H,28,29,30)", "inchi-key": "HCOXEGAMJSNLLP-UHFFFAOYSA-N", "molecularformula": "C26H27N3O5S", "molecularweight": "493.57", "heavyatoms": "35", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.27", "rotatablebonds": "10", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "133.57", "tpsa": "115.8", "ilogp": "3.33", "xlogp3": "4.14", "wlogp": "5.94", "mlogp": "2.5", "silicos-it_logp": "4.23", "consensus_logp": "4.03", "esol_logs": "-5.23", "esol_solubility_mg": "0.00291", "esol_solubility_mol": "0.0000059", "esol_class": "Moderately soluble", "ali_logs": "-6.28", "ali_solubility_mg": "0.000259", "ali_solubility_mol": "0.000000524", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.18", "silicos-it_solubility_mg": "0.00000328", "silicos-it_solubility_mol": "6.64E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.37", "lipinski_violations": "0", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "3.71", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "Yes", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "4.595", "SASA": "862.428", "FOSA": "426.37", "FISA": "147.98", "PISA": "287.92", "WPSA": "0.142", "volume": "1543.84", "donorHB": "1", "accptHB": "9.75", "dip_2_V": "0.013673", "ACxDN_5_SA": "0.0113053", "glob": "0.749051", "QPpolrz": "52.601", "QPlogPC16": "16.235", "QPlogPoct": "24.26", "QPlogPw": "13.843", "QPlogPo_w": "4.134", "QPlogS": "-6.719", "CIQPlogS": "-6.196", "QPlogHERG": "-6.966", "QPPCaco": "391.309", "QPlogBB": "-1.737", "QPPMDCK": "179.759", "QPlogKp": "-2.369", "IP_eV": "9.401", "EA_eV": "0.82", "metab": "7", "QPlogKhsa": "0.415", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "2", "in34": "3", "in56": "18", "noncon": "3", "Jm": "0.00040344" }, { "gkdb_id": "GKA24-23", "pdb_name": "GKA24-23", "ec50_2.5": "", "ec50_5": "Not active (EC50= >1 \u03bcM)", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Not active", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "634", "pubchem_id": "70683489", "chembl_id": "CHEMBL2023062", "zinc_id": "ZINC000084635007", "bindingdb id": "BDBM50381627", "iupac name": "3-(4-cyclopropylsulfonylphenoxy)-N-imidazo[1,2-a]pyrazin-8-yl-5-(3-methylbut-2-enoxy)benzamide", "smiles": "CC(=CCOc1cc(Oc2ccc(cc2)S(=O)(=O)C2CC2)cc(c1)C(=O)Nc1nccn2c1ncc2)C", "inchi": "InChI=1S\/C27H26N4O5S\/c1-18(2)9-14-35-21-15-19(27(32)30-25-26-29-11-13-31(26)12-10-28-25)16-22(17-21)36-20-3-5-23(6-4-20)37(33,34)24-7-8-24\/h3-6,9-13,15-17,24H,7-8,14H2,1-2H3,(H,28,30,32)", "inchi-key": "JZAUIMMPSNHUHI-UHFFFAOYSA-N", "molecularformula": "C27H26N4O5S", "molecularweight": "518.58", "heavyatoms": "37", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.22", "rotatablebonds": "10", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "139.56", "tpsa": "120.2", "ilogp": "4.06", "xlogp3": "4.65", "wlogp": "5.88", "mlogp": "2.19", "silicos-it_logp": "3.15", "consensus_logp": "3.99", "esol_logs": "-5.74", "esol_solubility_mg": "0.000933", "esol_solubility_mol": "0.0000018", "esol_class": "Moderately soluble", "ali_logs": "-6.9", "ali_solubility_mg": "0.000065", "ali_solubility_mol": "0.000000125", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.82", "silicos-it_solubility_mg": "0.0000078", "silicos-it_solubility_mol": "0.000000015", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.16", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "3.75", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "5.961", "SASA": "878.879", "FOSA": "333.45", "FISA": "142.78", "PISA": "402.49", "WPSA": "0.141", "volume": "1579.10", "donorHB": "1", "accptHB": "10.25", "dip_2_V": "0.022502", "ACxDN_5_SA": "0.0116626", "glob": "0.746178", "QPpolrz": "55.107", "QPlogPC16": "17.366", "QPlogPoct": "25.682", "QPlogPw": "15.119", "QPlogPo_w": "4.307", "QPlogS": "-6.805", "CIQPlogS": "-6.675", "QPlogHERG": "-7.559", "QPPCaco": "438.396", "QPlogBB": "-1.688", "QPPMDCK": "203.246", "QPlogKp": "-1.869", "IP_eV": "9.028", "EA_eV": "1.193", "metab": "6", "QPlogKhsa": "0.399", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "86.487", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "3", "in56": "21", "noncon": "3", "Jm": "0.00109923" }, { "gkdb_id": "GKA24-24a", "pdb_name": "GKA24-24a", "ec50_2.5": "", "ec50_5": "0.0951", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 1.5", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "635", "pubchem_id": "70693981", "chembl_id": "CHEMBL2023063", "zinc_id": "ZINC000084635009", "bindingdb id": "BDBM50381628", "iupac name": "N-(1,5-dimethylpyrazol-3-yl)-3-(3-methylbut-2-enoxy)-5-(4-morpholin-4-ylsulfonylphenoxy)benzamide", "smiles": "CC(=CCOc1cc(Oc2ccc(cc2)S(=O)(=O)N2CCOCC2)cc(c1)C(=O)Nc1cc(n(n1)C)C)C", "inchi": "InChI=1S\/C27H32N4O6S\/c1-19(2)9-12-36-23-16-21(27(32)28-26-15-20(3)30(4)29-26)17-24(18-23)37-22-5-7-25(8-6-22)38(33,34)31-10-13-35-14-11-31\/h5-9,15-18H,10-14H2,1-4H3,(H,28,29,32)", "inchi-key": "DGCABLZAVGULFA-UHFFFAOYSA-N", "molecularformula": "C27H32N4O6S", "molecularweight": "540.63", "heavyatoms": "38", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.33", "rotatablebonds": "10", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "147.73", "tpsa": "120.3", "ilogp": "3.95", "xlogp3": "3.58", "wlogp": "4.65", "mlogp": "2", "silicos-it_logp": "2.75", "consensus_logp": "3.39", "esol_logs": "-5.12", "esol_solubility_mg": "0.00412", "esol_solubility_mol": "0.00000761", "esol_class": "Moderately soluble", "ali_logs": "-5.79", "ali_solubility_mg": "0.000869", "ali_solubility_mol": "0.00000161", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.85", "silicos-it_solubility_mg": "0.0000757", "silicos-it_solubility_mol": "0.00000014", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.06", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.627", "SASA": "909.769", "FOSA": "535.45", "FISA": "137.56", "PISA": "236.13", "WPSA": "0.619", "volume": "1643.06", "donorHB": "1", "accptHB": "10.95", "dip_2_V": "0.019268", "ACxDN_5_SA": "0.012036", "glob": "0.740181", "QPpolrz": "56.078", "QPlogPC16": "16.824", "QPlogPoct": "26.047", "QPlogPw": "14.716", "QPlogPo_w": "4.243", "QPlogS": "-7.063", "CIQPlogS": "-6.886", "QPlogHERG": "-6.862", "QPPCaco": "491.337", "QPlogBB": "-1.651", "QPPMDCK": "231.29", "QPlogKp": "-2.359", "IP_eV": "8.989", "EA_eV": "0.844", "metab": "6", "QPlogKhsa": "0.414", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "86.999", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "4", "Jm": "0.00020468" }, { "gkdb_id": "GKA24-24b", "pdb_name": "GKA24-24b", "ec50_2.5": "", "ec50_5": "0.297", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 3", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "636", "pubchem_id": "70689790", "chembl_id": "CHEMBL2023064", "zinc_id": "ZINC000084635010", "bindingdb id": "BDBM50381610", "iupac name": "3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-(4-morpholin-4-ylsulfonylphenoxy)benzamide", "smiles": "CC(=CCOc1cc(Oc2ccc(cc2)S(=O)(=O)N2CCOCC2)cc(c1)C(=O)Nc1ccn(n1)C)C", "inchi": "InChI=1S\/C26H30N4O6S\/c1-19(2)9-13-35-22-16-20(26(31)27-25-8-10-29(3)28-25)17-23(18-22)36-21-4-6-24(7-5-21)37(32,33)30-11-14-34-15-12-30\/h4-10,16-18H,11-15H2,1-3H3,(H,27,28,31)", "inchi-key": "HWWUXSYCHUCGPO-UHFFFAOYSA-N", "molecularformula": "C26H30N4O6S", "molecularweight": "526.6", "heavyatoms": "37", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.31", "rotatablebonds": "10", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "142.76", "tpsa": "120.3", "ilogp": "3.85", "xlogp3": "3.18", "wlogp": "4.34", "mlogp": "1.8", "silicos-it_logp": "2.21", "consensus_logp": "3.08", "esol_logs": "-4.79", "esol_solubility_mg": "0.00857", "esol_solubility_mol": "0.0000163", "esol_class": "Moderately soluble", "ali_logs": "-5.38", "ali_solubility_mg": "0.0022", "ali_solubility_mol": "0.00000418", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.48", "silicos-it_solubility_mg": "0.000173", "silicos-it_solubility_mol": "0.000000328", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.25", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "3.86", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.241", "SASA": "877.698", "FOSA": "462.21", "FISA": "139.56", "PISA": "275.13", "WPSA": "0.785", "volume": "1583.03", "donorHB": "1", "accptHB": "11.45", "dip_2_V": "0.053939", "ACxDN_5_SA": "0.0130455", "glob": "0.748422", "QPpolrz": "54.048", "QPlogPC16": "16.465", "QPlogPoct": "26.185", "QPlogPw": "15.41", "QPlogPo_w": "3.685", "QPlogS": "-6.295", "CIQPlogS": "-6.392", "QPlogHERG": "-6.915", "QPPCaco": "470.31", "QPlogBB": "-1.638", "QPPMDCK": "221.074", "QPlogKp": "-2.258", "IP_eV": "9.045", "EA_eV": "0.877", "metab": "5", "QPlogKhsa": "0.15", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "83.392", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "4", "Jm": "0.00147246" }, { "gkdb_id": "GKA24-25a", "pdb_name": "GKA24-25a", "ec50_2.5": "", "ec50_5": "0.0448", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 1.6", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "637", "pubchem_id": "70694001", "chembl_id": "CHEMBL2023432", "zinc_id": "ZINC000221724943", "bindingdb id": "BDBM50381629", "iupac name": "3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylbut-2-enoxy)benzamide", "smiles": "C[C@@H]1O[C@H](C)CN(C1)S(=O)(=O)c1ccc(cc1)Oc1cc(OCC=C(C)C)cc(c1)C(=O)Nc1cc(n(n1)C)C", "inchi": "InChI=1S\/C29H36N4O6S\/c1-19(2)11-12-37-25-14-23(29(34)30-28-13-20(3)32(6)31-28)15-26(16-25)39-24-7-9-27(10-8-24)40(35,36)33-17-21(4)38-22(5)18-33\/h7-11,13-16,21-22H,12,17-18H2,1-6H3,(H,30,31,34)\/t21-,22+", "inchi-key": "BDKQYGBLMIUIPE-SZPZYZBQSA-N", "molecularformula": "C29H36N4O6S", "molecularweight": "568.68", "heavyatoms": "40", "aromaticheavyatoms": "17", "stereocentres": "2", "fractioncsp3": "0.38", "rotatablebonds": "10", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "157.34", "tpsa": "120.3", "ilogp": "4.21", "xlogp3": "4.44", "wlogp": "5.43", "mlogp": "2.39", "silicos-it_logp": "3", "consensus_logp": "3.89", "esol_logs": "-5.82", "esol_solubility_mg": "0.000866", "esol_solubility_mol": "0.00000152", "esol_class": "Moderately soluble", "ali_logs": "-6.69", "ali_solubility_mg": "0.000117", "ali_solubility_mol": "0.000000206", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.13", "silicos-it_solubility_mg": "0.0000419", "silicos-it_solubility_mol": "7.36E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.62", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.98", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.55", "SASA": "969.477", "FOSA": "610.49", "FISA": "128.66", "PISA": "229.53", "WPSA": "0.785", "volume": "1767.48", "donorHB": "1", "accptHB": "10.95", "dip_2_V": "0.017426", "ACxDN_5_SA": "0.0112948", "glob": "0.729231", "QPpolrz": "60.994", "QPlogPC16": "18.013", "QPlogPoct": "27.661", "QPlogPw": "14.754", "QPlogPo_w": "5.076", "QPlogS": "-8.121", "CIQPlogS": "-7.457", "QPlogHERG": "-7.008", "QPPCaco": "596.718", "QPlogBB": "-1.59", "QPPMDCK": "285.946", "QPlogKp": "-2.218", "IP_eV": "8.986", "EA_eV": "0.965", "metab": "6", "QPlogKhsa": "0.743", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "80.431", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "4", "Jm": "2.6045E-05" }, { "gkdb_id": "GKA24-25b", "pdb_name": "GKA24-25b", "ec50_2.5": "", "ec50_5": "0.265", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 1.8", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "638", "pubchem_id": "70691949", "chembl_id": "CHEMBL2023433", "zinc_id": "ZINC000221642578", "bindingdb id": "BDBM50381630", "iupac name": "3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide", "smiles": "C[C@@H]1O[C@H](C)CN(C1)S(=O)(=O)c1ccc(cc1)Oc1cc(OCC=C(C)C)cc(c1)C(=O)Nc1ccn(n1)C", "inchi": "InChI=1S\/C28H34N4O6S\/c1-19(2)11-13-36-24-14-22(28(33)29-27-10-12-31(5)30-27)15-25(16-24)38-23-6-8-26(9-7-23)39(34,35)32-17-20(3)37-21(4)18-32\/h6-12,14-16,20-21H,13,17-18H2,1-5H3,(H,29,30,33)\/t20-,21+", "inchi-key": "VIMXYGAGYOVMFS-OYRHEFFESA-N", "molecularformula": "C28H34N4O6S", "molecularweight": "554.66", "heavyatoms": "39", "aromaticheavyatoms": "17", "stereocentres": "2", "fractioncsp3": "0.36", "rotatablebonds": "10", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "152.38", "tpsa": "120.3", "ilogp": "4.43", "xlogp3": "4.04", "wlogp": "5.12", "mlogp": "2.2", "silicos-it_logp": "2.46", "consensus_logp": "3.65", "esol_logs": "-5.49", "esol_solubility_mg": "0.00181", "esol_solubility_mol": "0.00000326", "esol_class": "Moderately soluble", "ali_logs": "-6.27", "ali_solubility_mg": "0.000297", "ali_solubility_mol": "0.000000535", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.76", "silicos-it_solubility_mg": "0.0000957", "silicos-it_solubility_mol": "0.000000173", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.82", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.85", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.153", "SASA": "942.248", "FOSA": "540.87", "FISA": "128.66", "PISA": "271.92", "WPSA": "0.785", "volume": "1713.87", "donorHB": "1", "accptHB": "11.45", "dip_2_V": "0.015490", "ACxDN_5_SA": "0.0121518", "glob": "0.735052", "QPpolrz": "59.253", "QPlogPC16": "17.737", "QPlogPoct": "27.383", "QPlogPw": "15.469", "QPlogPo_w": "4.57", "QPlogS": "-7.429", "CIQPlogS": "-6.961", "QPlogHERG": "-7.116", "QPPCaco": "596.718", "QPlogBB": "-1.565", "QPPMDCK": "285.946", "QPlogKp": "-2.069", "IP_eV": "9.038", "EA_eV": "0.971", "metab": "5", "QPlogKhsa": "0.491", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "90.428", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "4", "Jm": "0.00017632" }, { "gkdb_id": "GKA24-26a", "pdb_name": "GKA24-26a", "ec50_2.5": "", "ec50_5": "0.144", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 1.5", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "639", "pubchem_id": "70685618", "chembl_id": "CHEMBL2023434", "zinc_id": "ZINC000101504981", "bindingdb id": "BDBM50381631", "iupac name": "N-(1,5-dimethylpyrazol-3-yl)-3-(3-methylbut-2-enoxy)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide", "smiles": "CC(=CCOc1cc(Oc2ccc(cc2)S(=O)(=O)N2CC3CCC(C2)O3)cc(c1)C(=O)Nc1cc(n(n1)C)C)C", "inchi": "InChI=1S\/C29H34N4O6S\/c1-19(2)11-12-37-25-14-21(29(34)30-28-13-20(3)32(4)31-28)15-26(16-25)38-22-7-9-27(10-8-22)40(35,36)33-17-23-5-6-24(18-33)39-23\/h7-11,13-16,23-24H,5-6,12,17-18H2,1-4H3,(H,30,31,34)", "inchi-key": "DWWDHOWABXTSTF-UHFFFAOYSA-N", "molecularformula": "C29H34N4O6S", "molecularweight": "566.67", "heavyatoms": "40", "aromaticheavyatoms": "17", "stereocentres": "2", "fractioncsp3": "0.38", "rotatablebonds": "10", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "155.23", "tpsa": "120.3", "ilogp": "4.1", "xlogp3": "4.2", "wlogp": "5.18", "mlogp": "2.39", "silicos-it_logp": "2.82", "consensus_logp": "3.74", "esol_logs": "-5.65", "esol_solubility_mg": "0.00126", "esol_solubility_mol": "0.00000222", "esol_class": "Moderately soluble", "ali_logs": "-6.44", "ali_solubility_mg": "0.000207", "ali_solubility_mol": "0.000000365", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.91", "silicos-it_solubility_mg": "0.0000696", "silicos-it_solubility_mol": "0.000000123", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.77", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "5.62", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "3", "CNS": "-2", "dipole": "14.63", "SASA": "838.347", "FOSA": "563.70", "FISA": "141.57", "PISA": "131.04", "WPSA": "2.022", "volume": "1570.57", "donorHB": "1", "accptHB": "10.95", "dip_2_V": "0.136274", "ACxDN_5_SA": "0.0130614", "glob": "0.779434", "QPpolrz": "53.457", "QPlogPC16": "15.095", "QPlogPoct": "26.855", "QPlogPw": "14.298", "QPlogPo_w": "3.67", "QPlogS": "-6.144", "CIQPlogS": "-6.658", "QPlogHERG": "-5.726", "QPPCaco": "450.174", "QPlogBB": "-1.407", "QPPMDCK": "214.176", "QPlogKp": "-2.995", "IP_eV": "7.62", "EA_eV": "1.719", "metab": "9", "QPlogKhsa": "0.333", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "82.965", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "2", "in34": "11", "in56": "19", "noncon": "12", "Jm": "0.00041181" }, { "gkdb_id": "GKA24-26b", "pdb_name": "GKA24-26b", "ec50_2.5": "", "ec50_5": "0.242", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 1.7", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "640", "pubchem_id": "70689814", "chembl_id": "CHEMBL2023435", "zinc_id": "ZINC000101504985", "bindingdb id": "BDBM50381632", "iupac name": "3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide", "smiles": "CC(=CCOc1cc(Oc2ccc(cc2)S(=O)(=O)N2CC3CCC(C2)O3)cc(c1)C(=O)Nc1ccn(n1)C)C", "inchi": "InChI=1S\/C28H32N4O6S\/c1-19(2)11-13-36-24-14-20(28(33)29-27-10-12-31(3)30-27)15-25(16-24)37-21-6-8-26(9-7-21)39(34,35)32-17-22-4-5-23(18-32)38-22\/h6-12,14-16,22-23H,4-5,13,17-18H2,1-3H3,(H,29,30,33)", "inchi-key": "MOGIBPAWZYJFHG-UHFFFAOYSA-N", "molecularformula": "C28H32N4O6S", "molecularweight": "552.64", "heavyatoms": "39", "aromaticheavyatoms": "17", "stereocentres": "2", "fractioncsp3": "0.36", "rotatablebonds": "10", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "150.26", "tpsa": "120.3", "ilogp": "3.99", "xlogp3": "3.8", "wlogp": "4.87", "mlogp": "2.2", "silicos-it_logp": "2.28", "consensus_logp": "3.43", "esol_logs": "-5.32", "esol_solubility_mg": "0.00263", "esol_solubility_mol": "0.00000475", "esol_class": "Moderately soluble", "ali_logs": "-6.02", "ali_solubility_mg": "0.000525", "ali_solubility_mol": "0.00000095", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.54", "silicos-it_solubility_mg": "0.000159", "silicos-it_solubility_mol": "0.000000287", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.97", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "5.49", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "3", "CNS": "-2", "dipole": "8.212", "SASA": "808.712", "FOSA": "494.58", "FISA": "142.61", "PISA": "169.48", "WPSA": "2.022", "volume": "1511.56", "donorHB": "1", "accptHB": "11.45", "dip_2_V": "0.044611", "ACxDN_5_SA": "0.0141583", "glob": "0.787630", "QPpolrz": "51.463", "QPlogPC16": "14.785", "QPlogPoct": "25.258", "QPlogPw": "14.988", "QPlogPo_w": "3.128", "QPlogS": "-5.43", "CIQPlogS": "-6.162", "QPlogHERG": "-5.777", "QPPCaco": "440.025", "QPlogBB": "-1.386", "QPPMDCK": "208.962", "QPlogKp": "-2.879", "IP_eV": "7.906", "EA_eV": "1.436", "metab": "8", "QPlogKhsa": "0.075", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "79.614", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "11", "in56": "19", "noncon": "12", "Jm": "0.00271462" }, { "gkdb_id": "GKA24-27a", "pdb_name": "GKA24-27a", "ec50_2.5": "", "ec50_5": "0.0631", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 1.9", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "641", "pubchem_id": "70685619", "chembl_id": "CHEMBL2023436", "zinc_id": "ZINC000084617230", "bindingdb id": "BDBM50381633", "iupac name": "N-(1,5-dimethylpyrazol-3-yl)-3-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide", "smiles": "F[C@H]1CCN(C1)S(=O)(=O)c1ccc(cc1)Oc1cc(OCC=C(C)C)cc(c1)C(=O)Nc1cc(n(n1)C)C", "inchi": "InChI=1S\/C27H31FN4O5S\/c1-18(2)10-12-36-23-14-20(27(33)29-26-13-19(3)31(4)30-26)15-24(16-23)37-22-5-7-25(8-6-22)38(34,35)32-11-9-21(28)17-32\/h5-8,10,13-16,21H,9,11-12,17H2,1-4H3,(H,29,30,33)\/t21-\/m0\/s1", "inchi-key": "KIEQDRSOYHECPG-NRFANRHFSA-N", "molecularformula": "C27H31FN4O5S", "molecularweight": "542.62", "heavyatoms": "38", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.33", "rotatablebonds": "10", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "146.69", "tpsa": "111.1", "ilogp": "3.91", "xlogp3": "4.49", "wlogp": "5.78", "mlogp": "2.87", "silicos-it_logp": "3.17", "consensus_logp": "4.04", "esol_logs": "-5.7", "esol_solubility_mg": "0.00107", "esol_solubility_mol": "0.00000198", "esol_class": "Moderately soluble", "ali_logs": "-6.54", "ali_solubility_mg": "0.000155", "ali_solubility_mol": "0.000000285", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.16", "silicos-it_solubility_mg": "0.0000375", "silicos-it_solubility_mol": "6.92E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.42", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.4", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "13.749", "SASA": "909.792", "FOSA": "492.42", "FISA": "134.83", "PISA": "243.24", "WPSA": "39.286", "volume": "1649.51", "donorHB": "1", "accptHB": "9.25", "dip_2_V": "0.114608", "ACxDN_5_SA": "0.0101672", "glob": "0.742095", "QPpolrz": "56.404", "QPlogPC16": "16.641", "QPlogPoct": "26.754", "QPlogPw": "13.085", "QPlogPo_w": "5.204", "QPlogS": "-7.935", "CIQPlogS": "-7.578", "QPlogHERG": "-6.865", "QPPCaco": "521.543", "QPlogBB": "-1.515", "QPPMDCK": "401.773", "QPlogKp": "-2.283", "IP_eV": "9.009", "EA_eV": "0.805", "metab": "5", "QPlogKhsa": "0.806", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "80.136", "SAfluorine": "38.802", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "22", "noncon": "4", "Jm": "3.27959E-0" }, { "gkdb_id": "GKA24-27b", "pdb_name": "GKA24-27b", "ec50_2.5": "", "ec50_5": "0.0835", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 2.1", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "642", "pubchem_id": "70691950", "chembl_id": "CHEMBL2023437", "zinc_id": "ZINC000084617231", "bindingdb id": "BDBM50381634", "iupac name": "3-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide", "smiles": "F[C@H]1CCN(C1)S(=O)(=O)c1ccc(cc1)Oc1cc(OCC=C(C)C)cc(c1)C(=O)Nc1ccn(n1)C", "inchi": "InChI=1S\/C26H29FN4O5S\/c1-18(2)10-13-35-22-14-19(26(32)28-25-9-11-30(3)29-25)15-23(16-22)36-21-4-6-24(7-5-21)37(33,34)31-12-8-20(27)17-31\/h4-7,9-11,14-16,20H,8,12-13,17H2,1-3H3,(H,28,29,32)\/t20-\/m0\/s1", "inchi-key": "FCCBNXQRQJFVDM-FQEVSTJZSA-N", "molecularformula": "C26H29FN4O5S", "molecularweight": "528.6", "heavyatoms": "37", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.31", "rotatablebonds": "10", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "141.73", "tpsa": "111.1", "ilogp": "3.27", "xlogp3": "4.09", "wlogp": "5.47", "mlogp": "2.67", "silicos-it_logp": "2.63", "consensus_logp": "3.63", "esol_logs": "-5.37", "esol_solubility_mg": "0.00223", "esol_solubility_mol": "0.00000423", "esol_class": "Moderately soluble", "ali_logs": "-6.13", "ali_solubility_mg": "0.000392", "ali_solubility_mol": "0.000000742", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.79", "silicos-it_solubility_mg": "0.0000857", "silicos-it_solubility_mol": "0.000000162", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.62", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.27", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "2.441", "SASA": "891.851", "FOSA": "434.08", "FISA": "132.92", "PISA": "285.55", "WPSA": "39.284", "volume": "1601.55", "donorHB": "1", "accptHB": "9.75", "dip_2_V": "0.003720", "ACxDN_5_SA": "0.0109323", "glob": "0.742279", "QPpolrz": "54.888", "QPlogPC16": "16.474", "QPlogPoct": "25.018", "QPlogPw": "13.809", "QPlogPo_w": "4.745", "QPlogS": "-7.41", "CIQPlogS": "-7.082", "QPlogHERG": "-7.064", "QPPCaco": "543.754", "QPlogBB": "-1.491", "QPPMDCK": "420.292", "QPlogKp": "-2.099", "IP_eV": "8.953", "EA_eV": "0.921", "metab": "4", "QPlogKhsa": "0.567", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "90.727", "SAfluorine": "38.802", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "22", "noncon": "4", "Jm": "0.00016367" }, { "gkdb_id": "GKA24-28a", "pdb_name": "GKA24-28a", "ec50_2.5": "", "ec50_5": "0.46", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 1.8", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "643", "pubchem_id": "70685620", "chembl_id": "CHEMBL2023438", "zinc_id": "ZINC000084617234", "bindingdb id": "BDBM50381635", "iupac name": "N-(1,5-dimethylpyrazol-3-yl)-3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide", "smiles": "COC1CCN(CC1)S(=O)(=O)c1ccc(cc1)Oc1cc(OCC=C(C)C)cc(c1)C(=O)Nc1cc(n(n1)C)C", "inchi": "InChI=1S\/C29H36N4O6S\/c1-20(2)12-15-38-25-17-22(29(34)30-28-16-21(3)32(4)31-28)18-26(19-25)39-24-6-8-27(9-7-24)40(35,36)33-13-10-23(37-5)11-14-33\/h6-9,12,16-19,23H,10-11,13-15H2,1-5H3,(H,30,31,34)", "inchi-key": "SSKMAFJLOGCTSG-UHFFFAOYSA-N", "molecularformula": "C29H36N4O6S", "molecularweight": "568.68", "heavyatoms": "40", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.38", "rotatablebonds": "11", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "157.34", "tpsa": "120.3", "ilogp": "4.34", "xlogp3": "4.36", "wlogp": "5.43", "mlogp": "2.39", "silicos-it_logp": "3.07", "consensus_logp": "3.92", "esol_logs": "-5.7", "esol_solubility_mg": "0.00113", "esol_solubility_mol": "0.00000199", "esol_class": "Moderately soluble", "ali_logs": "-6.6", "ali_solubility_mg": "0.000142", "ali_solubility_mol": "0.000000249", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.25", "silicos-it_solubility_mg": "0.0000316", "silicos-it_solubility_mol": "5.56E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.67", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.64", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "12.966", "SASA": "955.276", "FOSA": "589.69", "FISA": "127.35", "PISA": "237.42", "WPSA": "0.791", "volume": "1744.28", "donorHB": "1", "accptHB": "10.95", "dip_2_V": "0.096378", "ACxDN_5_SA": "0.0114627", "glob": "0.733579", "QPpolrz": "59.499", "QPlogPC16": "17.786", "QPlogPoct": "28.213", "QPlogPw": "14.544", "QPlogPo_w": "4.95", "QPlogS": "-7.706", "CIQPlogS": "-7.392", "QPlogHERG": "-6.975", "QPPCaco": "613.999", "QPlogBB": "-1.615", "QPPMDCK": "294.928", "QPlogKp": "-2.07", "IP_eV": "8.943", "EA_eV": "0.69", "metab": "5", "QPlogKhsa": "0.64", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "92.875", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "5", "Jm": "9.52236E-0" }, { "gkdb_id": "GKA24-28b", "pdb_name": "GKA24-28b", "ec50_2.5": "", "ec50_5": "0.491", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 1.7", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. (2012)", "doi": "doi:10.1016\/j.bmc.2012.03.008", "indexval": "644", "pubchem_id": "70681408", "chembl_id": "CHEMBL2023439", "zinc_id": "ZINC000084617236", "bindingdb id": "BDBM50381636", "iupac name": "3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide", "smiles": "COC1CCN(CC1)S(=O)(=O)c1ccc(cc1)Oc1cc(OCC=C(C)C)cc(c1)C(=O)Nc1ccn(n1)C", "inchi": "InChI=1S\/C28H34N4O6S\/c1-20(2)12-16-37-24-17-21(28(33)29-27-11-13-31(3)30-27)18-25(19-24)38-23-5-7-26(8-6-23)39(34,35)32-14-9-22(36-4)10-15-32\/h5-8,11-13,17-19,22H,9-10,14-16H2,1-4H3,(H,29,30,33)", "inchi-key": "HKVWZJIDORPBSW-UHFFFAOYSA-N", "molecularformula": "C28H34N4O6S", "molecularweight": "554.66", "heavyatoms": "39", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.36", "rotatablebonds": "11", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "152.38", "tpsa": "120.3", "ilogp": "4.05", "xlogp3": "3.96", "wlogp": "5.12", "mlogp": "2.2", "silicos-it_logp": "2.53", "consensus_logp": "3.57", "esol_logs": "-5.37", "esol_solubility_mg": "0.00236", "esol_solubility_mol": "0.00000426", "esol_class": "Moderately soluble", "ali_logs": "-6.19", "ali_solubility_mg": "0.00036", "ali_solubility_mol": "0.000000648", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.88", "silicos-it_solubility_mg": "0.0000723", "silicos-it_solubility_mol": "0.00000013", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.87", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.5", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "12.458", "SASA": "928.048", "FOSA": "520.08", "FISA": "127.35", "PISA": "279.81", "WPSA": "0.791", "volume": "1690.66", "donorHB": "1", "accptHB": "11.45", "dip_2_V": "0.091800", "ACxDN_5_SA": "0.0123377", "glob": "0.739548", "QPpolrz": "57.758", "QPlogPC16": "17.513", "QPlogPoct": "27.899", "QPlogPw": "15.259", "QPlogPo_w": "4.445", "QPlogS": "-7.016", "CIQPlogS": "-6.896", "QPlogHERG": "-7.081", "QPPCaco": "613.999", "QPlogBB": "-1.59", "QPPMDCK": "294.928", "QPlogKp": "-1.921", "IP_eV": "8.995", "EA_eV": "0.699", "metab": "4", "QPlogKhsa": "0.389", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "89.919", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "5", "Jm": "0.00064200" }, { "gkdb_id": "GKA24-5", "pdb_name": "GKA24-5", "ec50_2.5": "", "ec50_5": "0.0283", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control)= 2.4", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Mao, W. et al. Design, synthesis, and pharmacological evaluation of benzamide derivatives as glucokinase activators. Bioorganic Med. Chem. 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Discovery, synthesis and biological evaluation of novel glucokinase activators. Bioorganic Med. Chem. Lett. 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A. et al. Discovery of (S)-6-(3-cyclopentyl-2-(4-(trifluoromethyl)-1H-imidazol-1-yl) propanamido)nicotinic acid as a hepatoselective glucokinase activator clinical candidate for treating type 2 diabetes mellitus. J. Med. Chem. 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A. et al. Discovery of (S)-6-(3-cyclopentyl-2-(4-(trifluoromethyl)-1H-imidazol-1-yl) propanamido)nicotinic acid as a hepatoselective glucokinase activator clinical candidate for treating type 2 diabetes mellitus. J. Med. Chem. 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A. et al. Discovery of (S)-6-(3-cyclopentyl-2-(4-(trifluoromethyl)-1H-imidazol-1-yl) propanamido)nicotinic acid as a hepatoselective glucokinase activator clinical candidate for treating type 2 diabetes mellitus. J. Med. Chem. 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A. et al. Discovery of (S)-6-(3-cyclopentyl-2-(4-(trifluoromethyl)-1H-imidazol-1-yl) propanamido)nicotinic acid as a hepatoselective glucokinase activator clinical candidate for treating type 2 diabetes mellitus. J. Med. Chem. (2012)", "doi": "doi:10.1021\/jm2014887", "indexval": "648", "pubchem_id": "46181666", "chembl_id": "CHEMBL2165623", "zinc_id": "ZINC000095554018", "bindingdb id": "BDBM50394691", "iupac name": "2-[6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]pyridin-3-yl]acetic acid", "smiles": "OC(=O)Cc1ccc(nc1)NC(=O)[C@@H](n1cnc(c1)C(F)(F)F)CC1CCCC1", "inchi": "InChI=1S\/C19H21F3N4O3\/c20-19(21,22)15-10-26(11-24-15)14(7-12-3-1-2-4-12)18(29)25-16-6-5-13(9-23-16)8-17(27)28\/h5-6,9-12,14H,1-4,7-8H2,(H,27,28)(H,23,25,29)\/t14-\/m0\/s1", "inchi-key": "KDYJKFBLCLYERB-AWEZNQCLSA-N", "molecularformula": "C19H21F3N4O3", "molecularweight": "410.39", "heavyatoms": "29", "aromaticheavyatoms": "11", "stereocentres": "1", "fractioncsp3": "0.47", "rotatablebonds": "9", "h-bondacceptors": "8", "h-bonddonors": "2", "molarrefractivity": "98.39", "tpsa": "97.11", "ilogp": "2.44", "xlogp3": "3.25", "wlogp": "4.65", "mlogp": "1.85", "silicos-it_logp": "2.78", "consensus_logp": "2.99", "esol_logs": "-4.12", "esol_solubility_mg": "0.0312", "esol_solubility_mol": "0.0000761", "esol_class": "Moderately soluble", "ali_logs": "-4.96", "ali_solubility_mg": "0.00447", "ali_solubility_mol": "0.0000109", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.74", "silicos-it_solubility_mg": "0.0074", "silicos-it_solubility_mol": "0.000018", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.5", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.56", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.57", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "1", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.75", "SASA": "706.778", "FOSA": "256.91", "FISA": "155.55", "PISA": "170.84", "WPSA": "123.47", "volume": "1230.50", "donorHB": "2", "accptHB": "7.5", "dip_2_V": "0.048808", "ACxDN_5_SA": "0.015007", "glob": "0.785726", "QPpolrz": "40.228", "QPlogPC16": "11.67", "QPlogPoct": "21.272", "QPlogPw": "12.456", "QPlogPo_w": "3.847", "QPlogS": "-5.779", "CIQPlogS": "-5.167", "QPlogHERG": "-4.006", "QPPCaco": "84.021", "QPlogBB": "-1.235", "QPPMDCK": "205.378", "QPlogKp": "-3.112", "IP_eV": "9.735", "EA_eV": "0.778", "metab": "3", "QPlogKhsa": "0.007", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "83.91", "SAfluorine": "123.472", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "16", "noncon": "5", "Jm": "0.00052674" }, { "gkdb_id": "GKA25-23", "pdb_name": "GKA25-23", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (mean of >2 independent assays)= 2490\u00b11680 nM", "type": "GKA: Hepatoselective", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Discovery of (S)-6-(3-cyclopentyl-2-(4-(trifluoromethyl)-1H-imidazol-1-yl) propanamido)nicotinic acid as a hepatoselective glucokinase activator clinical candidate for treating type 2 diabetes mellitus. J. Med. Chem. (2012)", "doi": "doi:10.1021\/jm2014887", "indexval": "649", "pubchem_id": "46181585", "chembl_id": "CHEMBL2165624", "zinc_id": "ZINC000116907576", "bindingdb id": "BDBM50394690", "iupac name": "6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]pyridine-3-sulfonic acid", "smiles": "O=C([C@@H](n1cnc(c1)C(F)(F)F)CC1CCCC1)Nc1ccc(cn1)S(=O)(=O)O", "inchi": "InChI=1S\/C17H19F3N4O4S\/c18-17(19,20)14-9-24(10-22-14)13(7-11-3-1-2-4-11)16(25)23-15-6-5-12(8-21-15)29(26,27)28\/h5-6,8-11,13H,1-4,7H2,(H,21,23,25)(H,26,27,28)\/t13-\/m0\/s1", "inchi-key": "IMHBUDMBYJZRSG-ZDUSSCGKSA-N", "molecularformula": "C17H19F3N4O4S", "molecularweight": "432.42", "heavyatoms": "29", "aromaticheavyatoms": "11", "stereocentres": "1", "fractioncsp3": "0.47", "rotatablebonds": "8", "h-bondacceptors": "9", "h-bonddonors": "2", "molarrefractivity": "96.71", "tpsa": "122.5", "ilogp": "1.46", "xlogp3": "2.54", "wlogp": "5.35", "mlogp": "1.61", "silicos-it_logp": "1.32", "consensus_logp": "2.45", "esol_logs": "-3.87", "esol_solubility_mg": "0.0578", "esol_solubility_mol": "0.000134", "esol_class": "Soluble", "ali_logs": "-4.76", "ali_solubility_mg": "0.0075", "ali_solubility_mol": "0.0000173", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.29", "silicos-it_solubility_mg": "0.0219", "silicos-it_solubility_mol": "0.0000507", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.13", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.56", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "3.6", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "1", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.035", "SASA": "695.105", "FOSA": "207.13", "FISA": "201.89", "PISA": "161.31", "WPSA": "124.76", "volume": "1211.17", "donorHB": "2", "accptHB": "9.5", "dip_2_V": "0.083143", "ACxDN_5_SA": "0.019328", "glob": "0.790530", "QPpolrz": "39.363", "QPlogPC16": "11.741", "QPlogPoct": "22.757", "QPlogPw": "14.649", "QPlogPo_w": "2.611", "QPlogS": "-4.948", "CIQPlogS": "-4.835", "QPlogHERG": "-3.883", "QPPCaco": "30.545", "QPlogBB": "-1.706", "QPPMDCK": "69.929", "QPlogKp": "-4", "IP_eV": "10.10", "EA_eV": "1.305", "metab": "2", "QPlogKhsa": "-0.397", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "68.812", "SAfluorine": "123.28", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "5", "Jm": "0.00048699" }, { "gkdb_id": "GKA25-24", "pdb_name": "GKA25-24", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Not activity (EC50= >10,000 nM)", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Discovery of (S)-6-(3-cyclopentyl-2-(4-(trifluoromethyl)-1H-imidazol-1-yl) propanamido)nicotinic acid as a hepatoselective glucokinase activator clinical candidate for treating type 2 diabetes mellitus. J. Med. Chem. (2012)", "doi": "doi:10.1021\/jm2014887", "indexval": "650", "pubchem_id": "46181586", "chembl_id": "CHEMBL2165625", "zinc_id": "ZINC000118269272", "bindingdb id": "BDBM50394689", "iupac name": "[6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]pyridin-3-yl]phosphonic acid", "smiles": "O=C([C@@H](n1cnc(c1)C(F)(F)F)CC1CCCC1)Nc1ccc(cn1)P(=O)(O)O", "inchi": "InChI=1S\/C17H20F3N4O4P\/c18-17(19,20)14-9-24(10-22-14)13(7-11-3-1-2-4-11)16(25)23-15-6-5-12(8-21-15)29(26,27)28\/h5-6,8-11,13H,1-4,7H2,(H,21,23,25)(H2,26,27,28)\/t13-\/m0\/s1", "inchi-key": "BSGKRWCDWPMZIQ-ZDUSSCGKSA-N", "molecularformula": "C17H20F3N4O4P", "molecularweight": "432.33", "heavyatoms": "29", "aromaticheavyatoms": "11", "stereocentres": "1", "fractioncsp3": "0.47", "rotatablebonds": "8", "h-bondacceptors": "9", "h-bonddonors": "3", "molarrefractivity": "98.53", "tpsa": "127.1", "ilogp": "1.37", "xlogp3": "1.83", "wlogp": "3.82", "mlogp": "1.02", "silicos-it_logp": "1.05", "consensus_logp": "1.82", "esol_logs": "-3.43", "esol_solubility_mg": "0.162", "esol_solubility_mol": "0.000375", "esol_class": "Soluble", "ali_logs": "-4.12", "ali_solubility_mg": "0.0328", "ali_solubility_mol": "0.0000758", "ali_class": "Moderately soluble", "silicos-it_logsw": "-3.81", "silicos-it_solubility_mg": "0.0665", "silicos-it_solubility_mol": "0.000154", "silicos-it_class": "Soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.64", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.56", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "3.98", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "2", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.112", "SASA": "704.468", "FOSA": "207.13", "FISA": "211.41", "PISA": "160.33", "WPSA": "125.58", "volume": "1228.85", "donorHB": "3", "accptHB": "10.5", "dip_2_V": "0.067563", "ACxDN_5_SA": "0.025816", "glob": "0.787595", "QPpolrz": "39.419", "QPlogPC16": "12.213", "QPlogPoct": "24.565", "QPlogPw": "16.959", "QPlogPo_w": "2.679", "QPlogS": "-4.69", "CIQPlogS": "-4.433", "QPlogHERG": "-2.119", "QPPCaco": "6.285", "QPlogBB": "-1.883", "QPPMDCK": "16.27", "QPlogKp": "-4.083", "IP_eV": "9.866", "EA_eV": "0.861", "metab": "2", "QPlogKhsa": "-0.72", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "56.92", "SAfluorine": "123.28", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "16", "noncon": "5", "Jm": "0.00072945" }, { "gkdb_id": "GKA25-25", "pdb_name": "GKA25-25", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (mean of >2 independent assays)= 284\u00b1168 nM", "type": "GKA: Hepatoselective", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Discovery of (S)-6-(3-cyclopentyl-2-(4-(trifluoromethyl)-1H-imidazol-1-yl) propanamido)nicotinic acid as a hepatoselective glucokinase activator clinical candidate for treating type 2 diabetes mellitus. J. Med. Chem. (2012)", "doi": "doi:10.1021\/jm2014887", "indexval": "651", "pubchem_id": "56955212", "chembl_id": "CHEMBL2165626", "zinc_id": "ZINC000207644835", "bindingdb id": "BDBM50394688", "iupac name": "(2S)-3-cyclopentyl-N-[5-(2H-tetrazol-5-yl)pyridin-2-yl]-2-[4-(trifluoromethyl)imidazol-1-yl]propanamide", "smiles": "O=C([C@@H](n1cnc(c1)C(F)(F)F)CC1CCCC1)Nc1ccc(cn1)c1nnn[nH]1", "inchi": "InChI=1S\/C18H19F3N8O\/c19-18(20,21)14-9-29(10-23-14)13(7-11-3-1-2-4-11)17(30)24-15-6-5-12(8-22-15)16-25-27-28-26-16\/h5-6,8-11,13H,1-4,7H2,(H,22,24,30)(H,25,26,27,28)\/t13-\/m0\/s1", "inchi-key": "NZPVBFBSYBVMPK-ZDUSSCGKSA-N", "molecularformula": "C18H19F3N8O", "molecularweight": "420.39", "heavyatoms": "30", "aromaticheavyatoms": "16", "stereocentres": "1", "fractioncsp3": "0.44", "rotatablebonds": "8", "h-bondacceptors": "9", "h-bonddonors": "2", "molarrefractivity": "100.02", "tpsa": "114.2", "ilogp": "1.91", "xlogp3": "3.08", "wlogp": "4.2", "mlogp": "2.25", "silicos-it_logp": "2.34", "consensus_logp": "2.75", "esol_logs": "-4.25", "esol_solubility_mg": "0.0235", "esol_solubility_mol": "0.0000558", "esol_class": "Moderately soluble", "ali_logs": "-5.15", "ali_solubility_mg": "0.003", "ali_solubility_mol": "0.00000713", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.57", "silicos-it_solubility_mg": "0.00114", "silicos-it_solubility_mol": "0.00000272", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.68", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.56", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.65", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.79", "SASA": "700.195", "FOSA": "206.11", "FISA": "185.27", "PISA": "185.33", "WPSA": "123.47", "volume": "1228.44", "donorHB": "2", "accptHB": "8.5", "dip_2_V": "0.062892", "ACxDN_5_SA": "0.0171678", "glob": "0.792229", "QPpolrz": "41.568", "QPlogPC16": "11.945", "QPlogPoct": "22.741", "QPlogPw": "14.167", "QPlogPo_w": "2.738", "QPlogS": "-5.64", "CIQPlogS": "-5.282", "QPlogHERG": "-5.778", "QPPCaco": "173.347", "QPlogBB": "-1.403", "QPPMDCK": "353.253", "QPlogKp": "-3.801", "IP_eV": "9.989", "EA_eV": "1.532", "metab": "2", "QPlogKhsa": "0.073", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "83.047", "SAfluorine": "123.472", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "5", "Jm": "0.00014126" }, { "gkdb_id": "GKA25-26", "pdb_name": "GKA25-26", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (mean of >2 independent assays)= 456\u00b1151 nM", "type": "GKA: Hepatoselective", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Discovery of (S)-6-(3-cyclopentyl-2-(4-(trifluoromethyl)-1H-imidazol-1-yl) propanamido)nicotinic acid as a hepatoselective glucokinase activator clinical candidate for treating type 2 diabetes mellitus. J. Med. Chem. (2012)", "doi": "doi:10.1021\/jm2014887", "indexval": "652", "pubchem_id": "46181668", "chembl_id": "CHEMBL2165627", "zinc_id": "ZINC000116907656", "bindingdb id": "BDBM50394687", "iupac name": "2-[[6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]pyridin-3-yl]amino]-2-oxoacetic acid", "smiles": "O=C([C@@H](n1cnc(c1)C(F)(F)F)CC1CCCC1)Nc1ccc(cn1)NC(=O)C(=O)O", "inchi": "InChI=1S\/C19H20F3N5O4\/c20-19(21,22)14-9-27(10-24-14)13(7-11-3-1-2-4-11)16(28)26-15-6-5-12(8-23-15)25-17(29)18(30)31\/h5-6,8-11,13H,1-4,7H2,(H,25,29)(H,30,31)(H,23,26,28)\/t13-\/m0\/s1", "inchi-key": "UIPQUPAUXQPGNS-ZDUSSCGKSA-N", "molecularformula": "C19H20F3N5O4", "molecularweight": "439.39", "heavyatoms": "31", "aromaticheavyatoms": "11", "stereocentres": "1", "fractioncsp3": "0.42", "rotatablebonds": "10", "h-bondacceptors": "9", "h-bonddonors": "3", "molarrefractivity": "102.93", "tpsa": "126.2", "ilogp": "1.9", "xlogp3": "2.93", "wlogp": "3.85", "mlogp": "0.88", "silicos-it_logp": "1.57", "consensus_logp": "2.23", "esol_logs": "-4.01", "esol_solubility_mg": "0.0427", "esol_solubility_mol": "0.0000971", "esol_class": "Moderately soluble", "ali_logs": "-5.24", "ali_solubility_mg": "0.00252", "ali_solubility_mol": "0.00000573", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.31", "silicos-it_solubility_mg": "0.0214", "silicos-it_solubility_mol": "0.0000488", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-6.9", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.56", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "3.69", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "1", "amide": "0", "rtvFG": "2", "CNS": "-2", "dipole": "11.128", "SASA": "741.191", "FOSA": "212.71", "FISA": "219.43", "PISA": "185.56", "WPSA": "123.47", "volume": "1280.47", "donorHB": "2.25", "accptHB": "9.25", "dip_2_V": "0.096714", "ACxDN_5_SA": "0.0187199", "glob": "0.769392", "QPpolrz": "42.368", "QPlogPC16": "12.827", "QPlogPoct": "24.265", "QPlogPw": "15.163", "QPlogPo_w": "2.985", "QPlogS": "-5.786", "CIQPlogS": "-5.06", "QPlogHERG": "-4.341", "QPPCaco": "20.825", "QPlogBB": "-2.027", "QPPMDCK": "45.474", "QPlogKp": "-4.238", "IP_eV": "9.422", "EA_eV": "0.988", "metab": "2", "QPlogKhsa": "-0.201", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "68.024", "SAfluorine": "123.472", "SAamideO": "0", "NandO": "9", "RuleOfThree": "2", "in34": "0", "in56": "16", "noncon": "5", "Jm": "4.16103E-0" }, { "gkdb_id": "GKA25-27", "pdb_name": "GKA25-27", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (mean of >2 independent assays)= 1080\u00b1353 nM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Discovery of (S)-6-(3-cyclopentyl-2-(4-(trifluoromethyl)-1H-imidazol-1-yl) propanamido)nicotinic acid as a hepatoselective glucokinase activator clinical candidate for treating type 2 diabetes mellitus. J. Med. Chem. (2012)", "doi": "doi:10.1021\/jm2014887", "indexval": "653", "pubchem_id": "46181581", "chembl_id": "CHEMBL2165617", "zinc_id": "ZINC000116907098", "bindingdb id": "BDBM50394686", "iupac name": "2-[3-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]pyrazol-1-yl]acetic acid", "smiles": "OC(=O)Cn1ccc(n1)NC(=O)[C@@H](n1cnc(c1)C(F)(F)F)CC1CCCC1", "inchi": "InChI=1S\/C17H20F3N5O3\/c18-17(19,20)13-8-24(10-21-13)12(7-11-3-1-2-4-11)16(28)22-14-5-6-25(23-14)9-15(26)27\/h5-6,8,10-12H,1-4,7,9H2,(H,26,27)(H,22,23,28)\/t12-\/m0\/s1", "inchi-key": "HHSZUJCBROAKTA-LBPRGKRZSA-N", "molecularformula": "C17H20F3N5O3", "molecularweight": "399.37", "heavyatoms": "28", "aromaticheavyatoms": "10", "stereocentres": "1", "fractioncsp3": "0.53", "rotatablebonds": "9", "h-bondacceptors": "8", "h-bonddonors": "2", "molarrefractivity": "92.68", "tpsa": "102.0", "ilogp": "1.16", "xlogp3": "2.87", "wlogp": "3.9", "mlogp": "1.46", "silicos-it_logp": "1.26", "consensus_logp": "2.13", "esol_logs": "-3.79", "esol_solubility_mg": "0.0641", "esol_solubility_mol": "0.000161", "esol_class": "Soluble", "ali_logs": "-4.67", "ali_solubility_mg": "0.00849", "ali_solubility_mol": "0.0000213", "ali_class": "Moderately soluble", "silicos-it_logsw": "-3.14", "silicos-it_solubility_mg": "0.29", "silicos-it_solubility_mol": "0.000726", "silicos-it_class": "Soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-6.7", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.56", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.67", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "1", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.485", "SASA": "683.859", "FOSA": "251.15", "FISA": "160.39", "PISA": "148.75", "WPSA": "123.55", "volume": "1186.87", "donorHB": "2", "accptHB": "8", "dip_2_V": "0.075802", "ACxDN_5_SA": "0.0165439", "glob": "0.792748", "QPpolrz": "38.271", "QPlogPC16": "11.107", "QPlogPoct": "21.235", "QPlogPw": "12.776", "QPlogPo_w": "3.328", "QPlogS": "-5.237", "CIQPlogS": "-4.702", "QPlogHERG": "-3.787", "QPPCaco": "75.593", "QPlogBB": "-1.257", "QPPMDCK": "183.406", "QPlogKp": "-3.279", "IP_eV": "9.557", "EA_eV": "0.17", "metab": "2", "QPlogKhsa": "-0.187", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "80.05", "SAfluorine": "123.558", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "15", "noncon": "5", "Jm": "0.00121579" }, { "gkdb_id": "GKA25-28", "pdb_name": "GKA25-28", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Not activity (EC50= >10,000 nM)", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. Discovery of (S)-6-(3-cyclopentyl-2-(4-(trifluoromethyl)-1H-imidazol-1-yl) propanamido)nicotinic acid as a hepatoselective glucokinase activator clinical candidate for treating type 2 diabetes mellitus. J. Med. Chem. 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Discovery, synthesis and biological evaluation of novel glucokinase activators. Bioorganic Med. Chem. Lett. 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A. et al. The design and synthesis of indazole and pyrazolopyridine based glucokinase activators for the treatment of Type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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A. et al. The design and synthesis of indazole and pyrazolopyridine based glucokinase activators for the treatment of Type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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A. et al. The design and synthesis of indazole and pyrazolopyridine based glucokinase activators for the treatment of Type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.09.082", "indexval": "657", "pubchem_id": "71454075", "chembl_id": "CHEMBL2204648", "zinc_id": "ZINC000095563803", "bindingdb id": "BDBM50401844", "iupac name": "4-[4-(dimethylcarbamoyl)phenoxy]-2-methyl-N-(5-methylpyrazin-2-yl)indazole-6-carboxamide", "smiles": "Cn1nc2c(c1)c(Oc1ccc(cc1)C(=O)N(C)C)cc(c2)C(=O)Nc1cnc(cn1)C", "inchi": "InChI=1S\/C23H22N6O3\/c1-14-11-25-21(12-24-14)26-22(30)16-9-19-18(13-29(4)27-19)20(10-16)32-17-7-5-15(6-8-17)23(31)28(2)3\/h5-13H,1-4H3,(H,25,26,30)", "inchi-key": "VFNOJEBCZRXYMG-UHFFFAOYSA-N", "molecularformula": "C23H22N6O3", "molecularweight": "430.46", "heavyatoms": "32", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.17", "rotatablebonds": "7", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "120.18", "tpsa": "102.2", "ilogp": "2.82", "xlogp3": "1.99", "wlogp": "3.23", "mlogp": "1.23", "silicos-it_logp": "2.18", "consensus_logp": "2.29", "esol_logs": "-3.79", "esol_solubility_mg": "0.0704", "esol_solubility_mol": "0.000164", "esol_class": "Soluble", "ali_logs": "-3.76", "ali_solubility_mg": "0.0742", "ali_solubility_mol": "0.000172", "ali_class": "Soluble", "silicos-it_logsw": "-6.84", "silicos-it_solubility_mg": "0.0000616", "silicos-it_solubility_mol": "0.000000143", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.51", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.26", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "Yes", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.445", "SASA": "747.066", "FOSA": "305.00", "FISA": "151.87", "PISA": "290.18", "WPSA": "0", "volume": "1347.68", "donorHB": "1", "accptHB": "9.5", "dip_2_V": "0.080948", "ACxDN_5_SA": "0.0127164", "glob": "0.789827", "QPpolrz": "47.341", "QPlogPC16": "14.165", "QPlogPoct": "23.511", "QPlogPw": "14.243", "QPlogPo_w": "3.014", "QPlogS": "-5.455", "CIQPlogS": "-5.402", "QPlogHERG": "-6.317", "QPPCaco": "359.473", "QPlogBB": "-1.361", "QPPMDCK": "163.711", "QPlogKp": "-2.816", "IP_eV": "8.874", "EA_eV": "1.198", "metab": "3", "QPlogKhsa": "0.144", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "90.333", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.00230267" }, { "gkdb_id": "GKA26-28", "pdb_name": "GKA26-28", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (mean of >2 independent assays)= 1.93 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. The design and synthesis of indazole and pyrazolopyridine based glucokinase activators for the treatment of Type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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A. et al. The design and synthesis of indazole and pyrazolopyridine based glucokinase activators for the treatment of Type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.09.082", "indexval": "659", "pubchem_id": "46911020", "chembl_id": "CHEMBL2204650", "zinc_id": "ZINC000095562667", "bindingdb id": "BDBM50401840", "iupac name": "4-(4-ethylsulfonylphenoxy)-2-methyl-N-(5-methylpyrazin-2-yl)indazole-6-carboxamide", "smiles": "CCS(=O)(=O)c1ccc(cc1)Oc1cc(cc2c1cn(n2)C)C(=O)Nc1cnc(cn1)C", "inchi": "InChI=1S\/C22H21N5O4S\/c1-4-32(29,30)17-7-5-16(6-8-17)31-20-10-15(9-19-18(20)13-27(3)26-19)22(28)25-21-12-23-14(2)11-24-21\/h5-13H,4H2,1-3H3,(H,24,25,28)", "inchi-key": "XDESBYJMYYMFGZ-UHFFFAOYSA-N", "molecularformula": "C22H21N5O4S", "molecularweight": "451.5", "heavyatoms": "32", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.18", "rotatablebonds": "7", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "120.18", "tpsa": "124.4", "ilogp": "2.34", "xlogp3": "2.13", "wlogp": "4.4", "mlogp": "1.36", "silicos-it_logp": "2.31", "consensus_logp": "2.51", "esol_logs": "-4", "esol_solubility_mg": "0.0447", "esol_solubility_mol": "0.0000989", "esol_class": "Moderately soluble", "ali_logs": "-4.37", "ali_solubility_mg": "0.019", "ali_solubility_mol": "0.0000422", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.48", "silicos-it_solubility_mg": "0.0000149", "silicos-it_solubility_mol": "0.000000033", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.54", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.3", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "Yes", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.282", "SASA": "750.456", "FOSA": "285.57", "FISA": "181.41", "PISA": "283.19", "WPSA": "0.286", "volume": "1345.43", "donorHB": "1", "accptHB": "10.5", "dip_2_V": "0.078581", "ACxDN_5_SA": "0.0139915", "glob": "0.785382", "QPpolrz": "46.542", "QPlogPC16": "14.323", "QPlogPoct": "23.82", "QPlogPw": "15.169", "QPlogPo_w": "2.357", "QPlogS": "-4.962", "CIQPlogS": "-5.414", "QPlogHERG": "-6.355", "QPPCaco": "188.62", "QPlogBB": "-1.758", "QPPMDCK": "81.83", "QPlogKp": "-3.289", "IP_eV": "8.985", "EA_eV": "1.3", "metab": "3", "QPlogKhsa": "-0.118", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "81.476", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.00253184" }, { "gkdb_id": "GKA26-30", "pdb_name": "GKA26-30", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (mean of >2 independent assays)= 0.51 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. The design and synthesis of indazole and pyrazolopyridine based glucokinase activators for the treatment of Type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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A. et al. The design and synthesis of indazole and pyrazolopyridine based glucokinase activators for the treatment of Type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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A. et al. The design and synthesis of indazole and pyrazolopyridine based glucokinase activators for the treatment of Type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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A. et al. The design and synthesis of indazole and pyrazolopyridine based glucokinase activators for the treatment of Type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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A. et al. The design and synthesis of indazole and pyrazolopyridine based glucokinase activators for the treatment of Type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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A. et al. The design and synthesis of indazole and pyrazolopyridine based glucokinase activators for the treatment of Type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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A. et al. The design and synthesis of indazole and pyrazolopyridine based glucokinase activators for the treatment of Type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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A. et al. The design and synthesis of indazole and pyrazolopyridine based glucokinase activators for the treatment of Type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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A. et al. The design and synthesis of indazole and pyrazolopyridine based glucokinase activators for the treatment of Type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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A. et al. The design and synthesis of indazole and pyrazolopyridine based glucokinase activators for the treatment of Type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.09.082", "indexval": "669", "pubchem_id": "71450445", "chembl_id": "CHEMBL2204660", "zinc_id": "ZINC000095560699", "bindingdb id": "BDBM50401838", "iupac name": "2-(2-hydroxyethyl)-N-(5-methylpyrazin-2-yl)-4-(4-methylsulfonylphenoxy)indazole-6-carboxamide", "smiles": "OCCn1cc2c(n1)cc(cc2Oc1ccc(cc1)S(=O)(=O)C)C(=O)Nc1cnc(cn1)C", "inchi": "InChI=1S\/C22H21N5O5S\/c1-14-11-24-21(12-23-14)25-22(29)15-9-19-18(13-27(26-19)7-8-28)20(10-15)32-16-3-5-17(6-4-16)33(2,30)31\/h3-6,9-13,28H,7-8H2,1-2H3,(H,24,25,29)", "inchi-key": "FAIDDEBXNVTRMU-UHFFFAOYSA-N", "molecularformula": "C22H21N5O5S", "molecularweight": "467.5", "heavyatoms": "33", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.18", "rotatablebonds": "8", "h-bondacceptors": "8", "h-bonddonors": "2", "molarrefractivity": "121.34", "tpsa": "144.6", "ilogp": "2.26", "xlogp3": "1.02", "wlogp": "3.47", "mlogp": "0.59", "silicos-it_logp": "1.7", "consensus_logp": "1.81", "esol_logs": "-3.32", "esol_solubility_mg": "0.222", "esol_solubility_mol": "0.000474", "esol_class": "Soluble", "ali_logs": "-3.65", "ali_solubility_mg": "0.105", "ali_solubility_mol": "0.000225", "ali_class": "Soluble", "silicos-it_logsw": "-6.91", "silicos-it_solubility_mg": "0.0000579", "silicos-it_solubility_mol": "0.000000124", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.43", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.34", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "Yes", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.855", "SASA": "766.001", "FOSA": "268.59", "FISA": "225.28", "PISA": "271.85", "WPSA": "0.266", "volume": "1376.69", "donorHB": "2", "accptHB": "12.2", "dip_2_V": "0.034132", "ACxDN_5_SA": "0.022524", "glob": "0.781316", "QPpolrz": "46.401", "QPlogPC16": "15.092", "QPlogPoct": "25.656", "QPlogPw": "18.126", "QPlogPo_w": "1.495", "QPlogS": "-4.492", "CIQPlogS": "-5.095", "QPlogHERG": "-6.367", "QPPCaco": "72.369", "QPlogBB": "-2.378", "QPPMDCK": "29.048", "QPlogKp": "-3.946", "IP_eV": "8.904", "EA_eV": "1.184", "metab": "4", "QPlogKhsa": "-0.381", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "68.98", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.00170617" }, { "gkdb_id": "GKA26-40", "pdb_name": "GKA26-40", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (mean of >2 independent assays)= 2.03 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. The design and synthesis of indazole and pyrazolopyridine based glucokinase activators for the treatment of Type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.09.082", "indexval": "670", "pubchem_id": "71461228", "chembl_id": "CHEMBL2204661", "zinc_id": "ZINC000095563128", "bindingdb id": "BDBM50401854", "iupac name": "2-cyclopropyl-N-(5-methylpyrazin-2-yl)-4-(4-methylsulfonylphenoxy)indazole-6-carboxamide", "smiles": "Cc1cnc(cn1)NC(=O)c1cc(Oc2ccc(cc2)S(=O)(=O)C)c2c(c1)nn(c2)C1CC1", "inchi": "InChI=1S\/C23H21N5O4S\/c1-14-11-25-22(12-24-14)26-23(29)15-9-20-19(13-28(27-20)16-3-4-16)21(10-15)32-17-5-7-18(8-6-17)33(2,30)31\/h5-13,16H,3-4H2,1-2H3,(H,25,26,29)", "inchi-key": "PPRPRSUNPZRDPK-UHFFFAOYSA-N", "molecularformula": "C23H21N5O4S", "molecularweight": "463.51", "heavyatoms": "33", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.22", "rotatablebonds": "7", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "122.88", "tpsa": "124.4", "ilogp": "2.58", "xlogp3": "2.22", "wlogp": "4.74", "mlogp": "1.57", "silicos-it_logp": "2.34", "consensus_logp": "2.69", "esol_logs": "-4.12", "esol_solubility_mg": "0.0351", "esol_solubility_mol": "0.0000756", "esol_class": "Moderately soluble", "ali_logs": "-4.47", "ali_solubility_mg": "0.0158", "ali_solubility_mol": "0.000034", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.28", "silicos-it_solubility_mg": "0.0000246", "silicos-it_solubility_mol": "0.000000053", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.55", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.31", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "Yes", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "8.87", "SASA": "801.754", "FOSA": "325.95", "FISA": "179.13", "PISA": "296.40", "WPSA": "0.266", "volume": "1409.96", "donorHB": "1", "accptHB": "10.5", "dip_2_V": "0.055799", "ACxDN_5_SA": "0.0130963", "glob": "0.758455", "QPpolrz": "49.893", "QPlogPC16": "15.162", "QPlogPoct": "24.609", "QPlogPw": "15.587", "QPlogPo_w": "2.77", "QPlogS": "-6.007", "CIQPlogS": "-5.46", "QPlogHERG": "-6.854", "QPPCaco": "198.233", "QPlogBB": "-1.813", "QPPMDCK": "86.325", "QPlogKp": "-3.297", "IP_eV": "8.896", "EA_eV": "1.216", "metab": "3", "QPlogKhsa": "0.073", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "84.277", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "3", "in56": "21", "noncon": "3", "Jm": "0.00023015" }, { "gkdb_id": "GKA26-41", "pdb_name": "GKA26-41", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (mean of >2 independent assays)= 0.23 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. The design and synthesis of indazole and pyrazolopyridine based glucokinase activators for the treatment of Type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. (2012)", "doi": "doi:10.1016\/j.bmcl.2012.09.082", "indexval": "671", "pubchem_id": "46911123", "chembl_id": "CHEMBL2204662", "zinc_id": "ZINC000095560526", "bindingdb id": "BDBM50401852", "iupac name": "4-[6-(dimethylcarbamoyl)-5-fluoropyridin-3-yl]oxy-2-ethyl-N-(5-methylpyrazin-2-yl)indazole-6-carboxamide", "smiles": "CCn1nc2c(c1)c(Oc1cnc(c(c1)F)C(=O)N(C)C)cc(c2)C(=O)Nc1cnc(cn1)C", "inchi": "InChI=1S\/C23H22FN7O3\/c1-5-31-12-16-18(29-31)6-14(22(32)28-20-11-25-13(2)9-26-20)7-19(16)34-15-8-17(24)21(27-10-15)23(33)30(3)4\/h6-12H,5H2,1-4H3,(H,26,28,32)", "inchi-key": "YUOWWGGXVKBXNS-UHFFFAOYSA-N", "molecularformula": "C23H22FN7O3", "molecularweight": "463.46", "heavyatoms": "34", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.22", "rotatablebonds": "8", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "122.74", "tpsa": "115.1", "ilogp": "2.77", "xlogp3": "1.65", "wlogp": "3.66", "mlogp": "0.84", "silicos-it_logp": "2.44", "consensus_logp": "2.27", "esol_logs": "-3.68", "esol_solubility_mg": "0.0964", "esol_solubility_mol": "0.000208", "esol_class": "Soluble", "ali_logs": "-3.68", "ali_solubility_mg": "0.0966", "ali_solubility_mol": "0.000208", "ali_class": "Soluble", "silicos-it_logsw": "-7.12", "silicos-it_solubility_mg": "0.0000349", "silicos-it_solubility_mol": "7.53E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.96", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.6", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "Yes", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.534", "SASA": "789.636", "FOSA": "355.24", "FISA": "166.73", "PISA": "231.39", "WPSA": "36.266", "volume": "1408.95", "donorHB": "1", "accptHB": "10.5", "dip_2_V": "0.064515", "ACxDN_5_SA": "0.0132973", "glob": "0.769725", "QPpolrz": "48.59", "QPlogPC16": "14.298", "QPlogPoct": "24.309", "QPlogPw": "14.824", "QPlogPo_w": "2.919", "QPlogS": "-5.792", "CIQPlogS": "-5.654", "QPlogHERG": "-6.362", "QPPCaco": "259.877", "QPlogBB": "-1.585", "QPPMDCK": "182.159", "QPlogKp": "-3.201", "IP_eV": "9.062", "EA_eV": "1.338", "metab": "4", "QPlogKhsa": "0.037", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "87.256", "SAfluorine": "36.266", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.00047091" }, { "gkdb_id": "GKA26-42", "pdb_name": "GKA26-42", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (mean of >2 independent assays)= 0.12 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Pfefferkorn, J. A. et al. The design and synthesis of indazole and pyrazolopyridine based glucokinase activators for the treatment of Type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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Discovery, synthesis and biological evaluation of novel glucokinase activators. Bioorganic Med. Chem. Lett. 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J. et al. Property based optimisation of glucokinase activators - Discovery of the phase IIb clinical candidate AZD1656. 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J. et al. Property based optimisation of glucokinase activators - Discovery of the phase IIb clinical candidate AZD1656. 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J. et al. Property based optimisation of glucokinase activators - Discovery of the phase IIb clinical candidate AZD1656. 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J. et al. Property based optimisation of glucokinase activators - Discovery of the phase IIb clinical candidate AZD1656. 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Discovery, synthesis and biological evaluation of novel glucokinase activators. Bioorganic Med. Chem. Lett. (2005) ", "doi": "doi:10.1016\/j.bmcl.2005.01.087", "indexval": "52", "pubchem_id": "44401351", "chembl_id": "CHEMBL372883", "zinc_id": "ZINC000028523586", "bindingdb id": "BDBM50165032", "iupac name": "6-[(5-methylsulfanyl-2-phenylmethoxyphenyl)carbamoyl]pyridine-3-carboxylic acid", "smiles": "CSc1ccc(c(c1)NC(=O)c1ccc(cn1)C(=O)O)OCc1ccccc1", "inchi": "InChI=1S\/C21H18N2O4S\/c1-28-16-8-10-19(27-13-14-5-3-2-4-6-14)18(11-16)23-20(24)17-9-7-15(12-22-17)21(25)26\/h2-12H,13H2,1H3,(H,23,24)(H,25,26)", "inchi-key": "UAWITRURSRQJFN-UHFFFAOYSA-N", "molecularformula": "C21H18N2O4S", "molecularweight": "394.44", "heavyatoms": "28", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.1", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "108.11", "tpsa": "113.8", "ilogp": "2.44", "xlogp3": "3.52", "wlogp": "3.99", "mlogp": "1.12", "silicos-it_logp": "3.6", "consensus_logp": "2.93", "esol_logs": "-4.45", "esol_solubility_mg": "0.014", "esol_solubility_mol": "0.0000354", "esol_class": "Moderately soluble", "ali_logs": "-5.59", "ali_solubility_mg": "0.001", "ali_solubility_mol": "0.00000255", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7", "silicos-it_solubility_mg": "0.0000392", "silicos-it_solubility_mol": "9.93E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.21", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.56", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "2.88", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "1", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.229", "SASA": "694.508", "FOSA": "110.03", "FISA": "161.37", "PISA": "376.83", "WPSA": "46.261", "volume": "1222.78", "donorHB": "2", "accptHB": "6.75", "dip_2_V": "0.031733", "ACxDN_5_SA": "0.0137449", "glob": "0.796260", "QPpolrz": "41.886", "QPlogPC16": "14.19", "QPlogPoct": "21.238", "QPlogPw": "13.101", "QPlogPo_w": "4.012", "QPlogS": "-5.477", "CIQPlogS": "-5.579", "QPlogHERG": "-4.818", "QPPCaco": "73.992", "QPlogBB": "-1.442", "QPPMDCK": "67.598", "QPlogKp": "-2.494", "IP_eV": "8.882", "EA_eV": "1.302", "metab": "4", "QPlogKhsa": "0.13", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "83.89", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.00421994" }, { "gkdb_id": "GKA28-11a", "pdb_name": "GKA28-11a", "ec50_2.5": "", "ec50_5": "Not active (EC50= >10,000)", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (versus control)= 1.23", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Ye, N. et al. Investigation on the oxidation of aryl oxiranylmethanols and the synthesis of 2-aryl-N-thiazolyl-oxirane-2-carboxamides as glucokinase activators. Tetrahedron Lett. (2012)", "doi": "doi:10.1016\/j.tetlet.2012.06.111", "indexval": "693", "pubchem_id": "70677270", "chembl_id": "", "zinc_id": "ZINC000205658986", "bindingdb id": "", "iupac name": "2-[2-(4-cyclopropylsulfonylbenzoyl)-5-oxooxolan-3-yl]-N-(4-propan-2-yl-1,3-thiazol-2-yl)acetamide", "smiles": "O=C(Nc1scc(n1)C(C)C)CC1CC(=O)OC1C(=O)c1ccc(cc1)S(=O)(=O)C1CC1", "inchi": "InChI=1S\/C22H24N2O6S2\/c1-12(2)17-11-31-22(23-17)24-18(25)9-14-10-19(26)30-21(14)20(27)13-3-5-15(6-4-13)32(28,29)16-7-8-16\/h3-6,11-12,14,16,21H,7-10H2,1-2H3,(H,23,24,25)", "inchi-key": "LIXYNXLGHOUTMS-UHFFFAOYSA-N", "molecularformula": "C22H24N2O6S2", "molecularweight": "476.57", "heavyatoms": "32", "aromaticheavyatoms": "11", "stereocentres": "2", "fractioncsp3": "0.45", "rotatablebonds": "9", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "119.72", "tpsa": "156.1", "ilogp": "2.64", "xlogp3": "2.65", "wlogp": "4.17", "mlogp": "1.58", "silicos-it_logp": "4.02", "consensus_logp": "3.01", "esol_logs": "-4.12", "esol_solubility_mg": "0.0358", "esol_solubility_mol": "0.0000751", "esol_class": "Moderately soluble", "ali_logs": "-5.58", "ali_solubility_mg": "0.00125", "ali_solubility_mol": "0.00000263", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.64", "silicos-it_solubility_mg": "0.0011", "silicos-it_solubility_mol": "0.0000023", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.33", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.31", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "2", "CNS": "-2", "dipole": "3.592", "SASA": "799.485", "FOSA": "390.86", "FISA": "217.64", "PISA": "151.05", "WPSA": "39.916", "volume": "1413.01", "donorHB": "1", "accptHB": "13", "dip_2_V": "0.009132", "ACxDN_5_SA": "0.0162605", "glob": "0.761704", "QPpolrz": "46.701", "QPlogPC16": "14.696", "QPlogPoct": "24.271", "QPlogPw": "16.67", "QPlogPo_w": "1.427", "QPlogS": "-4.656", "CIQPlogS": "-4.197", "QPlogHERG": "-6.108", "QPPCaco": "85.494", "QPlogBB": "-2.322", "QPPMDCK": "57.353", "QPlogKp": "-4.231", "IP_eV": "9.409", "EA_eV": "1.397", "metab": "5", "QPlogKhsa": "-0.577", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "69.878", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "3", "in56": "16", "noncon": "6", "Jm": "0.00061874" }, { "gkdb_id": "GKA28-4a", "pdb_name": "GKA28-4a", "ec50_2.5": "", "ec50_5": "0.584", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (versus control)= 3.14", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Ye, N. et al. Investigation on the oxidation of aryl oxiranylmethanols and the synthesis of 2-aryl-N-thiazolyl-oxirane-2-carboxamides as glucokinase activators. Tetrahedron Lett. (2012)", "doi": "doi:10.1016\/j.tetlet.2012.06.111", "indexval": "690", "pubchem_id": "70677111", "chembl_id": "", "zinc_id": "ZINC000220946135", "bindingdb id": "", "iupac name": "(2R,3S)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)oxirane-2-carboxamide", "smiles": "CC(c1csc(n1)NC(=O)[C@@]1(O[C@H]1C1CCOCC1)c1ccc(cc1)S(=O)(=O)C1CC1)C", "inchi": "InChI=1S\/C23H28N2O5S2\/c1-14(2)19-13-31-22(24-19)25-21(26)23(20(30-23)15-9-11-29-12-10-15)16-3-5-17(6-4-16)32(27,28)18-7-8-18\/h3-6,13-15,18,20H,7-12H2,1-2H3,(H,24,25,26)\/t20-,23+\/m0\/s1", "inchi-key": "CZYDSVHYWJVENR-NZQKXSOJSA-N", "molecularformula": "C23H28N2O5S2", "molecularweight": "476.61", "heavyatoms": "32", "aromaticheavyatoms": "11", "stereocentres": "2", "fractioncsp3": "0.57", "rotatablebonds": "8", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "122.75", "tpsa": "134.5", "ilogp": "3.56", "xlogp3": "3.26", "wlogp": "4.58", "mlogp": "1.92", "silicos-it_logp": "4.76", "consensus_logp": "3.62", "esol_logs": "-4.58", "esol_solubility_mg": "0.0127", "esol_solubility_mol": "0.0000266", "esol_class": "Moderately soluble", "ali_logs": "-5.76", "ali_solubility_mg": "0.000831", "ali_solubility_mol": "0.00000174", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.95", "silicos-it_solubility_mg": "0.00053", "silicos-it_solubility_mol": "0.00000111", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.89", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "4.6", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "3", "CNS": "-1", "dipole": "6.943", "SASA": "764.762", "FOSA": "487.67", "FISA": "92.611", "PISA": "130.18", "WPSA": "54.295", "volume": "1406.38", "donorHB": "0", "accptHB": "10.7", "dip_2_V": "0.034275", "ACxDN_5_SA": "0", "glob": "0.793794", "QPpolrz": "48.162", "QPlogPC16": "13.304", "QPlogPoct": "22.107", "QPlogPw": "12.531", "QPlogPo_w": "2.978", "QPlogS": "-4.53", "CIQPlogS": "-4.602", "QPlogHERG": "-5.489", "QPPCaco": "1311.19", "QPlogBB": "-0.584", "QPPMDCK": "1315.11", "QPlogKp": "-2.288", "IP_eV": "9.394", "EA_eV": "1.025", "metab": "3", "QPlogKhsa": "-0.374", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "6", "in56": "17", "noncon": "10", "Jm": "0.07259434" }, { "gkdb_id": "GKA28-4b", "pdb_name": "GKA28-4b", "ec50_2.5": "", "ec50_5": "0.444", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (versus control)= 1.85", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Ye, N. et al. Investigation on the oxidation of aryl oxiranylmethanols and the synthesis of 2-aryl-N-thiazolyl-oxirane-2-carboxamides as glucokinase activators. Tetrahedron Lett. (2012)", "doi": "doi:10.1016\/j.tetlet.2012.06.111", "indexval": "691", "pubchem_id": "70677112", "chembl_id": "", "zinc_id": "ZINC000205654458", "bindingdb id": "", "iupac name": "(2R,3S)-2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)oxirane-2-carboxamide", "smiles": "Fc1cnc(s1)NC(=O)[C@@]1(O[C@H]1C1CCOCC1)c1ccc(cc1)S(=O)(=O)C1CC1", "inchi": "InChI=1S\/C20H21FN2O5S2\/c21-16-11-22-19(29-16)23-18(24)20(17(28-20)12-7-9-27-10-8-12)13-1-3-14(4-2-13)30(25,26)15-5-6-15\/h1-4,11-12,15,17H,5-10H2,(H,22,23,24)\/t17-,20+\/m0\/s1", "inchi-key": "MRFLEEVTEYESON-FXAWDEMLSA-N", "molecularformula": "C20H21FN2O5S2", "molecularweight": "452.52", "heavyatoms": "30", "aromaticheavyatoms": "11", "stereocentres": "2", "fractioncsp3": "0.5", "rotatablebonds": "7", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "108.13", "tpsa": "134.5", "ilogp": "2.91", "xlogp3": "2.53", "wlogp": "4.02", "mlogp": "1.64", "silicos-it_logp": "4.06", "consensus_logp": "3.03", "esol_logs": "-4.05", "esol_solubility_mg": "0.0404", "esol_solubility_mol": "0.0000894", "esol_class": "Moderately soluble", "ali_logs": "-5", "ali_solubility_mg": "0.00451", "ali_solubility_mol": "0.00000997", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.44", "silicos-it_solubility_mg": "0.00166", "silicos-it_solubility_mol": "0.00000366", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.26", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.26", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "3", "CNS": "-1", "dipole": "6.733", "SASA": "674.622", "FOSA": "309.96", "FISA": "126.70", "PISA": "151.48", "WPSA": "86.468", "volume": "1253.51", "donorHB": "0", "accptHB": "10.7", "dip_2_V": "0.036170", "ACxDN_5_SA": "0", "glob": "0.833406", "QPpolrz": "42.89", "QPlogPC16": "11.756", "QPlogPoct": "20.802", "QPlogPw": "12.922", "QPlogPo_w": "1.892", "QPlogS": "-3.124", "CIQPlogS": "-4.091", "QPlogHERG": "-4.95", "QPPCaco": "622.799", "QPlogBB": "-0.682", "QPPMDCK": "882.539", "QPlogKp": "-2.937", "IP_eV": "9.501", "EA_eV": "1.186", "metab": "2", "QPlogKhsa": "-0.775", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "88.04", "SAfluorine": "49.551", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "6", "in56": "17", "noncon": "10", "Jm": "0.39276344" }, { "gkdb_id": "GKA28-4c", "pdb_name": "GKA28-4c", "ec50_2.5": "", "ec50_5": "1.23", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (versus control)= 1.08", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Ye, N. et al. Investigation on the oxidation of aryl oxiranylmethanols and the synthesis of 2-aryl-N-thiazolyl-oxirane-2-carboxamides as glucokinase activators. Tetrahedron Lett. (2012)", "doi": "doi:10.1016\/j.tetlet.2012.06.111", "indexval": "692", "pubchem_id": "70677269", "chembl_id": "", "zinc_id": "ZINC000205658902", "bindingdb id": "", "iupac name": "(2R,3S)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)oxirane-2-carboxamide", "smiles": "O=C([C@@]1(O[C@H]1C1CCOCC1)c1ccc(cc1)S(=O)(=O)C1CC1)Nc1nc2c(s1)CN(CC2)Cc1ccccc1", "inchi": "InChI=1S\/C30H33N3O5S2\/c34-28(32-29-31-25-12-15-33(19-26(25)39-29)18-20-4-2-1-3-5-20)30(27(38-30)21-13-16-37-17-14-21)22-6-8-23(9-7-22)40(35,36)24-10-11-24\/h1-9,21,24,27H,10-19H2,(H,31,32,34)\/t27-,30+\/m0\/s1", "inchi-key": "OIRSQEUHMZYERI-BHBYDHKZSA-N", "molecularformula": "C30H33N3O5S2", "molecularweight": "579.73", "heavyatoms": "40", "aromaticheavyatoms": "17", "stereocentres": "2", "fractioncsp3": "0.47", "rotatablebonds": "9", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "156.9", "tpsa": "137.7", "ilogp": "4.28", "xlogp3": "3.53", "wlogp": "4.33", "mlogp": "2.32", "silicos-it_logp": "5.37", "consensus_logp": "3.97", "esol_logs": "-5.38", "esol_solubility_mg": "0.00242", "esol_solubility_mol": "0.00000418", "esol_class": "Moderately soluble", "ali_logs": "-6.11", "ali_solubility_mg": "0.000453", "ali_solubility_mol": "0.000000782", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.1", "silicos-it_solubility_mg": "0.00000465", "silicos-it_solubility_mol": "8.02E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.33", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "5.23", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "3", "CNS": "0", "dipole": "6.492", "SASA": "880.124", "FOSA": "439.77", "FISA": "133.01", "PISA": "275.46", "WPSA": "31.868", "volume": "1658.13", "donorHB": "0", "accptHB": "12.7", "dip_2_V": "0.025418", "ACxDN_5_SA": "0", "glob": "0.769782", "QPpolrz": "58.983", "QPlogPC16": "16.903", "QPlogPoct": "27.116", "QPlogPw": "15.813", "QPlogPo_w": "2.924", "QPlogS": "-4.188", "CIQPlogS": "-5.222", "QPlogHERG": "-7.297", "QPPCaco": "135.325", "QPlogBB": "-0.818", "QPPMDCK": "94.173", "QPlogKp": "-4.487", "IP_eV": "9.306", "EA_eV": "1.045", "metab": "6", "QPlogKhsa": "-0.22", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "69.258", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "6", "in56": "27", "noncon": "13", "Jm": "0.00122336" }, { "gkdb_id": "GKA2-9", "pdb_name": "GKA2-9", "ec50_2.5": "", "ec50_5": "", "ec50_10": "4.22", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2005", "companyinstitution": "AstraZeneca (UK)", "primaryreference": "McKerrecher, D. et al. Discovery, synthesis and biological evaluation of novel glucokinase activators. Bioorganic Med. Chem. Lett. (2005) ", "doi": "doi:10.1016\/j.bmcl.2005.01.087", "indexval": "53", "pubchem_id": "44401271", "chembl_id": "CHEMBL372361", "zinc_id": "ZINC000028523240", "bindingdb id": "BDBM50165026", "iupac name": "6-[(5-methylsulfanyl-2-phenylmethoxybenzoyl)amino]pyridine-3-carboxylic acid", "smiles": "CSc1ccc(c(c1)C(=O)Nc1ccc(cn1)C(=O)O)OCc1ccccc1", "inchi": "InChI=1S\/C21H18N2O4S\/c1-28-16-8-9-18(27-13-14-5-3-2-4-6-14)17(11-16)20(24)23-19-10-7-15(12-22-19)21(25)26\/h2-12H,13H2,1H3,(H,25,26)(H,22,23,24)", "inchi-key": "SGVBMRQPHGWPCB-UHFFFAOYSA-N", "molecularformula": "C21H18N2O4S", "molecularweight": "394.44", "heavyatoms": "28", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.1", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "108.11", "tpsa": "113.8", "ilogp": "1.89", "xlogp3": "3.52", "wlogp": "3.99", "mlogp": "1.53", "silicos-it_logp": "3.6", "consensus_logp": "2.91", "esol_logs": "-4.45", "esol_solubility_mg": "0.014", "esol_solubility_mol": "0.0000354", "esol_class": "Moderately soluble", "ali_logs": "-5.59", "ali_solubility_mg": "0.001", "ali_solubility_mol": "0.00000255", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7", "silicos-it_solubility_mg": "0.0000392", "silicos-it_solubility_mol": "9.93E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.21", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.56", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "2.87", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "1", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.381", "SASA": "701.169", "FOSA": "112.36", "FISA": "148.97", "PISA": "393.56", "WPSA": "46.261", "volume": "1218.23", "donorHB": "2", "accptHB": "6.75", "dip_2_V": "0.015753", "ACxDN_5_SA": "0.0136143", "glob": "0.786735", "QPpolrz": "41.863", "QPlogPC16": "14.199", "QPlogPoct": "20.933", "QPlogPw": "13.147", "QPlogPo_w": "4.082", "QPlogS": "-5.59", "CIQPlogS": "-5.579", "QPlogHERG": "-5.052", "QPPCaco": "96.995", "QPlogBB": "-1.35", "QPPMDCK": "90.574", "QPlogKp": "-2.207", "IP_eV": "9.285", "EA_eV": "0.879", "metab": "3", "QPlogKhsa": "0.112", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "86.404", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.00630275" }, { "gkdb_id": "GKA29-1a", "pdb_name": "GKA29-1a", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 0.98", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discover+L692:M699y of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. (2012)", "doi": "doi:10.1016\/j.ejmech.2012.06.020", "indexval": "694", "pubchem_id": "71533483", "chembl_id": "", "zinc_id": "ZINC000204903109", "bindingdb id": "", "iupac name": "5-chloro-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1H-indole-2-carboxamide", "smiles": "O=C([C@@H](NC(=O)c1cc2c([nH]1)ccc(c2)Cl)Cc1ccccc1)Nc1nccs1", "inchi": "InChI=1S\/C21H17ClN4O2S\/c22-15-6-7-16-14(11-15)12-18(24-16)19(27)25-17(10-13-4-2-1-3-5-13)20(28)26-21-23-8-9-29-21\/h1-9,11-12,17,24H,10H2,(H,25,27)(H,23,26,28)\/t17-\/m0\/s1", "inchi-key": "GOUOMJPGQMTJDR-KRWDZBQOSA-N", "molecularformula": "C21H17ClN4O2S", "molecularweight": "424.9", "heavyatoms": "29", "aromaticheavyatoms": "20", "stereocentres": "1", "fractioncsp3": "0.1", "rotatablebonds": "8", "h-bondacceptors": "3", "h-bonddonors": "3", "molarrefractivity": "115.1", "tpsa": "115.1", "ilogp": "2.35", "xlogp3": "4.55", "wlogp": "4.07", "mlogp": "2.34", "silicos-it_logp": "5.04", "consensus_logp": "3.67", "esol_logs": "-5.32", "esol_solubility_mg": "0.00202", "esol_solubility_mol": "0.00000475", "esol_class": "Moderately soluble", "ali_logs": "-6.69", "ali_solubility_mg": "0.0000867", "ali_solubility_mol": "0.000000204", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.18", "silicos-it_solubility_mg": "0.00000278", "silicos-it_solubility_mol": "6.55E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.66", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.31", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "Yes", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "5.111", "SASA": "703.652", "FOSA": "37.186", "FISA": "110.21", "PISA": "431.56", "WPSA": "124.68", "volume": "1242.94", "donorHB": "2.25", "accptHB": "5.75", "dip_2_V": "0.021020", "ACxDN_5_SA": "0.0122575", "glob": "0.794526", "QPpolrz": "43.857", "QPlogPC16": "15.022", "QPlogPoct": "21.861", "QPlogPw": "12.777", "QPlogPo_w": "4.691", "QPlogS": "-6.429", "CIQPlogS": "-6.663", "QPlogHERG": "-6.915", "QPPCaco": "892.682", "QPlogBB": "-0.656", "QPPMDCK": "2109.01", "QPlogKp": "-1.455", "IP_eV": "8.567", "EA_eV": "1.026", "metab": "3", "QPlogKhsa": "0.549", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "0", "Jm": "0.00555550" }, { "gkdb_id": "GKA29-1b", "pdb_name": "GKA29-1b", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 0.78", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. (2012)", "doi": "doi:10.1016\/j.ejmech.2012.06.020", "indexval": "695", "pubchem_id": "71541684", "chembl_id": "", "zinc_id": "ZINC000205138329", "bindingdb id": "", "iupac name": "methyl 2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-1,3-thiazole-5-carboxylate", "smiles": "COC(=O)c1cnc(s1)NC(=O)[C@@H](NC(=O)c1cc2c([nH]1)ccc(c2)Cl)Cc1ccccc1", "inchi": "InChI=1S\/C23H19ClN4O4S\/c1-32-22(31)19-12-25-23(33-19)28-21(30)17(9-13-5-3-2-4-6-13)27-20(29)18-11-14-10-15(24)7-8-16(14)26-18\/h2-8,10-12,17,26H,9H2,1H3,(H,27,29)(H,25,28,30)\/t17-\/m0\/s1", "inchi-key": "HWNFMHOXIZSUEU-KRWDZBQOSA-N", "molecularformula": "C23H19ClN4O4S", "molecularweight": "482.94", "heavyatoms": "33", "aromaticheavyatoms": "20", "stereocentres": "1", "fractioncsp3": "0.13", "rotatablebonds": "10", "h-bondacceptors": "5", "h-bonddonors": "3", "molarrefractivity": "126.38", "tpsa": "141.4", "ilogp": "2.91", "xlogp3": "4.73", "wlogp": "3.85", "mlogp": "1.92", "silicos-it_logp": "5.06", "consensus_logp": "3.7", "esol_logs": "-5.6", "esol_solubility_mg": "0.00121", "esol_solubility_mol": "0.0000025", "esol_class": "Moderately soluble", "ali_logs": "-7.43", "ali_solubility_mg": "0.000018", "ali_solubility_mol": "3.72E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.2", "silicos-it_solubility_mg": "0.00000303", "silicos-it_solubility_mol": "6.28E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.89", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.8", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "Yes", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.352", "SASA": "793.505", "FOSA": "131.50", "FISA": "164.36", "PISA": "381.32", "WPSA": "116.31", "volume": "1405.13", "donorHB": "2.25", "accptHB": "7.75", "dip_2_V": "0.020381", "ACxDN_5_SA": "0.0146502", "glob": "0.764589", "QPpolrz": "49.227", "QPlogPC16": "16.672", "QPlogPoct": "24.827", "QPlogPw": "14.766", "QPlogPo_w": "4.416", "QPlogS": "-7.124", "CIQPlogS": "-7.06", "QPlogHERG": "-7.16", "QPPCaco": "273.702", "QPlogBB": "-1.447", "QPPMDCK": "528.769", "QPlogKp": "-2.533", "IP_eV": "8.558", "EA_eV": "1.585", "metab": "3", "QPlogKhsa": "0.546", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "96.424", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "0", "Jm": "0.00010620" }, { "gkdb_id": "GKA29-1c", "pdb_name": "GKA29-1c", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 0.87", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. (2012)", "doi": "doi:10.1016\/j.ejmech.2012.06.020", "indexval": "696", "pubchem_id": "71541685", "chembl_id": "", "zinc_id": "ZINC000219737574", "bindingdb id": "", "iupac name": "benzyl 2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-1,3-thiazole-5-carboxylate", "smiles": "Clc1ccc2c(c1)cc([nH]2)C(=O)N[C@H](C(=O)Nc1ncc(s1)C(=O)OCc1ccccc1)Cc1ccccc1", "inchi": "InChI=1S\/C29H23ClN4O4S\/c30-21-11-12-22-20(14-21)15-24(32-22)26(35)33-23(13-18-7-3-1-4-8-18)27(36)34-29-31-16-25(39-29)28(37)38-17-19-9-5-2-6-10-19\/h1-12,14-16,23,32H,13,17H2,(H,33,35)(H,31,34,36)\/t23-\/m0\/s1", "inchi-key": "XSUQKMBLAGEJIK-QHCPKHFHSA-N", "molecularformula": "C29H23ClN4O4S", "molecularweight": "559.04", "heavyatoms": "39", "aromaticheavyatoms": "26", "stereocentres": "1", "fractioncsp3": "0.1", "rotatablebonds": "12", "h-bondacceptors": "5", "h-bonddonors": "3", "molarrefractivity": "150.87", "tpsa": "141.4", "ilogp": "3.43", "xlogp3": "6.23", "wlogp": "5.27", "mlogp": "2.92", "silicos-it_logp": "6.51", "consensus_logp": "4.87", "esol_logs": "-6.93", "esol_solubility_mg": "0.0000653", "esol_solubility_mol": "0.000000117", "esol_class": "Poorly soluble", "ali_logs": "-8.99", "ali_solubility_mg": "0.000000577", "ali_solubility_mol": "1.03E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-10.65", "silicos-it_solubility_mg": "1.26E-08", "silicos-it_solubility_mol": "2.26E-11", "silicos-it_class": "Insoluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.29", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.21", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "Yes", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.205", "SASA": "918.7", "FOSA": "68.223", "FISA": "153.68", "PISA": "584.64", "WPSA": "112.15", "volume": "1648.33", "donorHB": "2.25", "accptHB": "7.75", "dip_2_V": "0.040846", "ACxDN_5_SA": "0.0126538", "glob": "0.734551", "QPpolrz": "59.617", "QPlogPC16": "20.579", "QPlogPoct": "28.838", "QPlogPw": "15.935", "QPlogPo_w": "6.21", "QPlogS": "-8.954", "CIQPlogS": "-8.955", "QPlogHERG": "-8.615", "QPPCaco": "345.563", "QPlogBB": "-1.603", "QPPMDCK": "645.542", "QPlogKp": "-1.428", "IP_eV": "8.557", "EA_eV": "1.572", "metab": "4", "QPlogKhsa": "1.081", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "82.824", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "26", "noncon": "0", "Jm": "2.32047E-0" }, { "gkdb_id": "GKA29-1d", "pdb_name": "GKA29-1d", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 0.7", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. (2012)", "doi": "doi:10.1016\/j.ejmech.2012.06.020", "indexval": "697", "pubchem_id": "71541686", "chembl_id": "", "zinc_id": "ZINC000219737641", "bindingdb id": "", "iupac name": "ethyl 2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate", "smiles": "CCOC(=O)c1csc(n1)NC(=O)[C@@H](NC(=O)c1cc2c([nH]1)ccc(c2)Cl)Cc1ccccc1", "inchi": "InChI=1S\/C24H21ClN4O4S\/c1-2-33-23(32)20-13-34-24(28-20)29-22(31)18(10-14-6-4-3-5-7-14)27-21(30)19-12-15-11-16(25)8-9-17(15)26-19\/h3-9,11-13,18,26H,2,10H2,1H3,(H,27,30)(H,28,29,31)\/t18-\/m0\/s1", "inchi-key": "UJACPJCNSJCHOS-SFHVURJKSA-N", "molecularformula": "C24H21ClN4O4S", "molecularweight": "496.97", "heavyatoms": "34", "aromaticheavyatoms": "20", "stereocentres": "1", "fractioncsp3": "0.17", "rotatablebonds": "11", "h-bondacceptors": "5", "h-bonddonors": "3", "molarrefractivity": "131.19", "tpsa": "141.4", "ilogp": "2.93", "xlogp3": "5.1", "wlogp": "4.24", "mlogp": "2.13", "silicos-it_logp": "5.46", "consensus_logp": "3.97", "esol_logs": "-5.84", "esol_solubility_mg": "0.000713", "esol_solubility_mol": "0.00000143", "esol_class": "Moderately soluble", "ali_logs": "-7.81", "ali_solubility_mg": "0.00000764", "ali_solubility_mol": "1.54E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.59", "silicos-it_solubility_mg": "0.00000127", "silicos-it_solubility_mol": "2.56E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.71", "lipinski_violations": "0", "ghose_violations": "2", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.96", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "Yes", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.873", "SASA": "825.828", "FOSA": "174.22", "FISA": "154.16", "PISA": "372.75", "WPSA": "124.68", "volume": "1463.51", "donorHB": "2.25", "accptHB": "7.75", "dip_2_V": "0.042353", "ACxDN_5_SA": "0.0140768", "glob": "0.754871", "QPpolrz": "50.839", "QPlogPC16": "17.225", "QPlogPoct": "25.602", "QPlogPw": "14.499", "QPlogPo_w": "4.864", "QPlogS": "-7.553", "CIQPlogS": "-7.341", "QPlogHERG": "-7.276", "QPPCaco": "341.91", "QPlogBB": "-1.416", "QPPMDCK": "747.452", "QPlogKp": "-2.28", "IP_eV": "8.517", "EA_eV": "1.396", "metab": "3", "QPlogKhsa": "0.649", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "0", "Jm": "7.29977E-0" }, { "gkdb_id": "GKA29-1e", "pdb_name": "GKA29-1e", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 0.75", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. (2012)", "doi": "doi:10.1016\/j.ejmech.2012.06.020", "indexval": "698", "pubchem_id": "71540033", "chembl_id": "", "zinc_id": "ZINC000219649237", "bindingdb id": "", "iupac name": "benzyl 2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate", "smiles": "Clc1ccc2c(c1)cc([nH]2)C(=O)N[C@H](C(=O)Nc1scc(n1)C(=O)OCc1ccccc1)Cc1ccccc1", "inchi": "InChI=1S\/C29H23ClN4O4S\/c30-21-11-12-22-20(14-21)15-24(31-22)26(35)32-23(13-18-7-3-1-4-8-18)27(36)34-29-33-25(17-39-29)28(37)38-16-19-9-5-2-6-10-19\/h1-12,14-15,17,23,31H,13,16H2,(H,32,35)(H,33,34,36)\/t23-\/m0\/s1", "inchi-key": "SCJPGRXNMQOHTQ-QHCPKHFHSA-N", "molecularformula": "C29H23ClN4O4S", "molecularweight": "559.04", "heavyatoms": "39", "aromaticheavyatoms": "26", "stereocentres": "1", "fractioncsp3": "0.1", "rotatablebonds": "12", "h-bondacceptors": "5", "h-bonddonors": "3", "molarrefractivity": "150.87", "tpsa": "141.4", "ilogp": "3.5", "xlogp3": "6.23", "wlogp": "5.27", "mlogp": "2.92", "silicos-it_logp": "6.51", "consensus_logp": "4.89", "esol_logs": "-6.93", "esol_solubility_mg": "0.0000653", "esol_solubility_mol": "0.000000117", "esol_class": "Poorly soluble", "ali_logs": "-8.99", "ali_solubility_mg": "0.000000577", "ali_solubility_mol": "1.03E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-10.65", "silicos-it_solubility_mg": "1.26E-08", "silicos-it_solubility_mol": "2.26E-11", "silicos-it_class": "Insoluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.29", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.25", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "Yes", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.874", "SASA": "917.979", "FOSA": "68.223", "FISA": "145.74", "PISA": "579.32", "WPSA": "124.68", "volume": "1648.02", "donorHB": "2.25", "accptHB": "7.75", "dip_2_V": "0.047780", "ACxDN_5_SA": "0.0126637", "glob": "0.735034", "QPpolrz": "59.554", "QPlogPC16": "20.565", "QPlogPoct": "28.928", "QPlogPw": "15.848", "QPlogPo_w": "6.305", "QPlogS": "-8.996", "CIQPlogS": "-8.955", "QPlogHERG": "-8.582", "QPPCaco": "410.976", "QPlogBB": "-1.471", "QPPMDCK": "911.908", "QPlogKp": "-1.301", "IP_eV": "8.499", "EA_eV": "1.371", "metab": "4", "QPlogKhsa": "1.08", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "84.728", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "26", "noncon": "0", "Jm": "2.82635E-0" }, { "gkdb_id": "GKA29-1f", "pdb_name": "GKA29-1f", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 0.91", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. (2012)", "doi": "doi:10.1016\/j.ejmech.2012.06.020", "indexval": "717", "pubchem_id": "71540262", "chembl_id": "", "zinc_id": "ZINC000205109600", "bindingdb id": "", "iupac name": "methyl 2-[[(2S)-3-cyclohexyl-2-(5,6-dichloro-3-oxo-1H-isoindol-2-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate", "smiles": "COC(=O)c1cnc(s1)NC(=O)[C@@H](N1Cc2c(C1=O)cc(c(c2)Cl)Cl)CC1CCCCC1", "inchi": "InChI=1S\/C22H23Cl2N3O4S\/c1-31-21(30)18-10-25-22(32-18)26-19(28)17(7-12-5-3-2-4-6-12)27-11-13-8-15(23)16(24)9-14(13)20(27)29\/h8-10,12,17H,2-7,11H2,1H3,(H,25,26,28)\/t17-\/m0\/s1", "inchi-key": "SRZAOXLBFYZMRE-KRWDZBQOSA-N", "molecularformula": "C22H23Cl2N3O4S", "molecularweight": "496.41", "heavyatoms": "32", "aromaticheavyatoms": "11", "stereocentres": "1", "fractioncsp3": "0.45", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "128.64", "tpsa": "116.8", "ilogp": "4.1", "xlogp3": "5.79", "wlogp": "4.45", "mlogp": "3.34", "silicos-it_logp": "5.4", "consensus_logp": "4.61", "esol_logs": "-6.29", "esol_solubility_mg": "0.000254", "esol_solubility_mol": "0.000000511", "esol_class": "Poorly soluble", "ali_logs": "-8.01", "ali_solubility_mg": "0.00000482", "ali_solubility_mol": "9.70E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.61", "silicos-it_solubility_mg": "0.000121", "silicos-it_solubility_mol": "0.000000244", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.22", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.98", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "1.555", "SASA": "787.429", "FOSA": "344.01", "FISA": "142.28", "PISA": "140.98", "WPSA": "160.15", "volume": "1404.75", "donorHB": "1", "accptHB": "9", "dip_2_V": "0.001722", "ACxDN_5_SA": "0.0114296", "glob": "0.770347", "QPpolrz": "47.558", "QPlogPC16": "14.809", "QPlogPoct": "22.626", "QPlogPw": "12.603", "QPlogPo_w": "4.075", "QPlogS": "-6.889", "CIQPlogS": "-6.425", "QPlogHERG": "-5.92", "QPPCaco": "443.255", "QPlogBB": "-1.004", "QPPMDCK": "1547.83", "QPlogKp": "-3.069", "IP_eV": "9.64", "EA_eV": "1.505", "metab": "3", "QPlogKhsa": "0.345", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "7", "Jm": "5.47079E-0" }, { "gkdb_id": "GKA29-3d", "pdb_name": "GKA29-3d", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 0.86", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. (2012)", "doi": "doi:10.1016\/j.ejmech.2012.06.020", "indexval": "722", "pubchem_id": "71540376", "chembl_id": "", "zinc_id": "ZINC000219669408", "bindingdb id": "", "iupac name": "methyl 2-[[(2S)-3-cyclohexyl-2-(5,6-dichloro-3-oxo-1H-isoindol-2-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate", "smiles": "COC(=O)c1csc(n1)NC(=O)[C@@H](N1Cc2c(C1=O)cc(c(c2)Cl)Cl)CC1CCCCC1", "inchi": "InChI=1S\/C22H23Cl2N3O4S\/c1-31-21(30)17-11-32-22(25-17)26-19(28)18(7-12-5-3-2-4-6-12)27-10-13-8-15(23)16(24)9-14(13)20(27)29\/h8-9,11-12,18H,2-7,10H2,1H3,(H,25,26,28)\/t18-\/m0\/s1", "inchi-key": "KIULYNIMDJZFOX-SFHVURJKSA-N", "molecularformula": "C22H23Cl2N3O4S", "molecularweight": "496.41", "heavyatoms": "32", "aromaticheavyatoms": "11", "stereocentres": "1", "fractioncsp3": "0.45", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "128.64", "tpsa": "116.8", "ilogp": "3.98", "xlogp3": "5.79", "wlogp": "4.45", "mlogp": "3.34", "silicos-it_logp": "5.4", "consensus_logp": "4.59", "esol_logs": "-6.29", "esol_solubility_mg": "0.000254", "esol_solubility_mol": "0.000000511", "esol_class": "Poorly soluble", "ali_logs": "-8.01", "ali_solubility_mg": "0.00000482", "ali_solubility_mol": "9.70E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.61", "silicos-it_solubility_mg": "0.000121", "silicos-it_solubility_mol": "0.000000244", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.22", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.99", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "4.152", "SASA": "788.038", "FOSA": "344.01", "FISA": "135.24", "PISA": "140.26", "WPSA": "168.52", "volume": "1404.82", "donorHB": "1", "accptHB": "9", "dip_2_V": "0.012270", "ACxDN_5_SA": "0.0114208", "glob": "0.769777", "QPpolrz": "47.554", "QPlogPC16": "14.817", "QPlogPoct": "22.772", "QPlogPw": "12.555", "QPlogPo_w": "4.155", "QPlogS": "-6.936", "CIQPlogS": "-6.425", "QPlogHERG": "-5.926", "QPPCaco": "516.906", "QPlogBB": "-0.906", "QPPMDCK": "2031.17", "QPlogKp": "-2.942", "IP_eV": "9.598", "EA_eV": "1.323", "metab": "3", "QPlogKhsa": "0.345", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "7", "Jm": "6.57778E-0" }, { "gkdb_id": "GKA29-3i", "pdb_name": "GKA29-3i", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 0.83", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. (2012)", "doi": "doi:10.1016\/j.ejmech.2012.06.020", "indexval": "728", "pubchem_id": "71540484", "chembl_id": "", "zinc_id": "ZINC000205113497", "bindingdb id": "", "iupac name": "(2S)-3-cyclohexyl-2-(5,6-dichloro-3-oxo-1H-isoindol-2-yl)-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]propanamide", "smiles": "OCCc1csc(n1)NC(=O)[C@@H](N1Cc2c(C1=O)cc(c(c2)Cl)Cl)CC1CCCCC1", "inchi": "InChI=1S\/C22H25Cl2N3O3S\/c23-17-9-14-11-27(21(30)16(14)10-18(17)24)19(8-13-4-2-1-3-5-13)20(29)26-22-25-15(6-7-28)12-31-22\/h9-10,12-13,19,28H,1-8,11H2,(H,25,26,29)\/t19-\/m0\/s1", "inchi-key": "VQRKSVVZJIAOPB-IBGZPJMESA-N", "molecularformula": "C22H25Cl2N3O3S", "molecularweight": "482.42", "heavyatoms": "31", "aromaticheavyatoms": "11", "stereocentres": "1", "fractioncsp3": "0.5", "rotatablebonds": "8", "h-bondacceptors": "4", "h-bonddonors": "2", "molarrefractivity": "128.29", "tpsa": "110.7", "ilogp": "3.8", "xlogp3": "5.22", "wlogp": "4.19", "mlogp": "3.13", "silicos-it_logp": "5.7", "consensus_logp": "4.41", "esol_logs": "-5.85", "esol_solubility_mg": "0.000675", "esol_solubility_mol": "0.0000014", "esol_class": "Moderately soluble", "ali_logs": "-7.29", "ali_solubility_mg": "0.0000245", "ali_solubility_mol": "5.08E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.79", "silicos-it_solubility_mg": "0.0000791", "silicos-it_solubility_mol": "0.000000164", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.54", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.88", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "8.775", "SASA": "776.011", "FOSA": "340.17", "FISA": "112.08", "PISA": "140.85", "WPSA": "182.90", "volume": "1387.87", "donorHB": "2", "accptHB": "8.7", "dip_2_V": "0.055475", "ACxDN_5_SA": "0.015855", "glob": "0.775409", "QPpolrz": "45.597", "QPlogPC16": "14.794", "QPlogPoct": "23.884", "QPlogPw": "13.105", "QPlogPo_w": "4.303", "QPlogS": "-6.644", "CIQPlogS": "-6.242", "QPlogHERG": "-5.838", "QPPCaco": "857.021", "QPlogBB": "-0.713", "QPPMDCK": "4205.83", "QPlogKp": "-2.321", "IP_eV": "9.277", "EA_eV": "0.916", "metab": "5", "QPlogKhsa": "0.298", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "7", "Jm": "0.00052317" }, { "gkdb_id": "GKA29-3o", "pdb_name": "GKA29-3o", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 0.84", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. (2012)", "doi": "doi:10.1016\/j.ejmech.2012.06.020", "indexval": "729", "pubchem_id": "71540485", "chembl_id": "", "zinc_id": "ZINC000205113520", "bindingdb id": "", "iupac name": "(2S)-N-(1,3-benzothiazol-2-yl)-3-cyclohexyl-2-(5,6-dichloro-3-oxo-1H-isoindol-2-yl)propanamide", "smiles": "O=C([C@@H](N1Cc2c(C1=O)cc(c(c2)Cl)Cl)CC1CCCCC1)Nc1sc2c(n1)cccc2", "inchi": "InChI=1S\/C24H23Cl2N3O2S\/c25-17-11-15-13-29(23(31)16(15)12-18(17)26)20(10-14-6-2-1-3-7-14)22(30)28-24-27-19-8-4-5-9-21(19)32-24\/h4-5,8-9,11-12,14,20H,1-3,6-7,10,13H2,(H,27,28,30)\/t20-\/m0\/s1", "inchi-key": "BANFLUQVLGFQQQ-FQEVSTJZSA-N", "molecularformula": "C24H23Cl2N3O2S", "molecularweight": "488.43", "heavyatoms": "32", "aromaticheavyatoms": "15", "stereocentres": "1", "fractioncsp3": "0.38", "rotatablebonds": "6", "h-bondacceptors": "3", "h-bonddonors": "1", "molarrefractivity": "134.87", "tpsa": "90.54", "ilogp": "4.17", "xlogp3": "7.03", "wlogp": "5.81", "mlogp": "4.71", "silicos-it_logp": "6.41", "consensus_logp": "5.62", "esol_logs": "-7.25", "esol_solubility_mg": "0.0000276", "esol_solubility_mol": "5.65E-08", "esol_class": "Poorly soluble", "ali_logs": "-8.75", "ali_solubility_mg": "0.000000873", "ali_solubility_mol": "1.79E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.22", "silicos-it_solubility_mg": "0.00000294", "silicos-it_solubility_mol": "6.03E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-4.29", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.74", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "Yes", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "3.917", "SASA": "779.098", "FOSA": "247.93", "FISA": "72.571", "PISA": "279.70", "WPSA": "178.88", "volume": "1395.13", "donorHB": "1", "accptHB": "7", "dip_2_V": "0.010998", "ACxDN_5_SA": "0.0089848", "glob": "0.775027", "QPpolrz": "49.14", "QPlogPC16": "15.31", "QPlogPoct": "22.253", "QPlogPw": "11.31", "QPlogPo_w": "5.594", "QPlogS": "-7.778", "CIQPlogS": "-7.329", "QPlogHERG": "-6.506", "QPPCaco": "2030.98", "QPlogBB": "-0.104", "QPPMDCK": "10000", "QPlogKp": "-1.392", "IP_eV": "9.239", "EA_eV": "1.009", "metab": "3", "QPlogKhsa": "0.788", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "24", "noncon": "7", "Jm": "0.00033037" }, { "gkdb_id": "GKA29-3p", "pdb_name": "GKA29-3p", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 0.6", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. (2012)", "doi": "doi:10.1016\/j.ejmech.2012.06.020", "indexval": "731", "pubchem_id": "71540487", "chembl_id": "", "zinc_id": "ZINC000205113563", "bindingdb id": "", "iupac name": "methyl 2-[[(2S)-3-cyclohexyl-2-(5,6-dichloro-3-oxo-1H-isoindol-2-yl)propanoyl]amino]pyridine-4-carboxylate", "smiles": "COC(=O)c1ccnc(c1)NC(=O)[C@@H](N1Cc2c(C1=O)cc(c(c2)Cl)Cl)CC1CCCCC1", "inchi": "InChI=1S\/C24H25Cl2N3O4\/c1-33-24(32)15-7-8-27-21(11-15)28-22(30)20(9-14-5-3-2-4-6-14)29-13-16-10-18(25)19(26)12-17(16)23(29)31\/h7-8,10-12,14,20H,2-6,9,13H2,1H3,(H,27,28,30)\/t20-\/m0\/s1", "inchi-key": "SUEGFQYYOKLWBZ-FQEVSTJZSA-N", "molecularformula": "C24H25Cl2N3O4", "molecularweight": "490.38", "heavyatoms": "33", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.42", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "130.76", "tpsa": "88.6", "ilogp": "3.21", "xlogp3": "5.36", "wlogp": "4.39", "mlogp": "3.44", "silicos-it_logp": "4.77", "consensus_logp": "4.23", "esol_logs": "-6", "esol_solubility_mg": "0.000492", "esol_solubility_mol": "0.000001", "esol_class": "Moderately soluble", "ali_logs": "-6.97", "ali_solubility_mg": "0.0000521", "ali_solubility_mol": "0.000000106", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.35", "silicos-it_solubility_mg": "0.000022", "silicos-it_solubility_mol": "4.48E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.49", "lipinski_violations": "0", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.66", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-1", "dipole": "1.38", "SASA": "803.025", "FOSA": "344.01", "FISA": "121.50", "PISA": "208.02", "WPSA": "129.48", "volume": "1436.58", "donorHB": "1", "accptHB": "8.5", "dip_2_V": "0.001324", "ACxDN_5_SA": "0.010585", "glob": "0.766755", "QPpolrz": "49.472", "QPlogPC16": "15.243", "QPlogPoct": "22.865", "QPlogPw": "12.452", "QPlogPo_w": "4.594", "QPlogS": "-7.228", "CIQPlogS": "-6.569", "QPlogHERG": "-6.298", "QPPCaco": "697.682", "QPlogBB": "-0.858", "QPPMDCK": "1716.53", "QPlogKp": "-2.45", "IP_eV": "9.567", "EA_eV": "0.962", "metab": "4", "QPlogKhsa": "0.534", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "7", "Jm": "0.00010293" }, { "gkdb_id": "GKA29-3r", "pdb_name": "GKA29-3r", "ec50_2.5": "", "ec50_5": "0.403", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 1.4", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. (2012)", "doi": "doi:10.1016\/j.ejmech.2012.06.020", "indexval": "732", "pubchem_id": "71540488", "chembl_id": "", "zinc_id": "ZINC000205113583", "bindingdb id": "", "iupac name": "methyl 6-[[(2S)-3-cyclohexyl-2-(5,6-dichloro-3-oxo-1H-isoindol-2-yl)propanoyl]amino]pyridine-3-carboxylate", "smiles": "COC(=O)c1ccc(nc1)NC(=O)[C@@H](N1Cc2c(C1=O)cc(c(c2)Cl)Cl)CC1CCCCC1", "inchi": "InChI=1S\/C24H25Cl2N3O4\/c1-33-24(32)15-7-8-21(27-12-15)28-22(30)20(9-14-5-3-2-4-6-14)29-13-16-10-18(25)19(26)11-17(16)23(29)31\/h7-8,10-12,14,20H,2-6,9,13H2,1H3,(H,27,28,30)\/t20-\/m0\/s1", "inchi-key": "SLLUZZSSDVOLNN-FQEVSTJZSA-N", "molecularformula": "C24H25Cl2N3O4", "molecularweight": "490.38", "heavyatoms": "33", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.42", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "130.76", "tpsa": "88.6", "ilogp": "3.15", "xlogp3": "5.36", "wlogp": "4.39", "mlogp": "3.71", "silicos-it_logp": "4.77", "consensus_logp": "4.28", "esol_logs": "-6", "esol_solubility_mg": "0.000492", "esol_solubility_mol": "0.000001", "esol_class": "Moderately soluble", "ali_logs": "-6.97", "ali_solubility_mg": "0.0000521", "ali_solubility_mol": "0.000000106", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.35", "silicos-it_solubility_mg": "0.000022", "silicos-it_solubility_mol": "4.48E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.49", "lipinski_violations": "0", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.64", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-1", "dipole": "3.168", "SASA": "802.878", "FOSA": "344.01", "FISA": "121.31", "PISA": "208.06", "WPSA": "129.48", "volume": "1436.36", "donorHB": "1", "accptHB": "8.5", "dip_2_V": "0.006987", "ACxDN_5_SA": "0.0105869", "glob": "0.766816", "QPpolrz": "49.464", "QPlogPC16": "15.239", "QPlogPoct": "22.939", "QPlogPw": "12.451", "QPlogPo_w": "4.594", "QPlogS": "-7.225", "CIQPlogS": "-6.569", "QPlogHERG": "-6.297", "QPPCaco": "700.569", "QPlogBB": "-0.856", "QPPMDCK": "1724.21", "QPlogKp": "-2.446", "IP_eV": "9.614", "EA_eV": "0.961", "metab": "3", "QPlogKhsa": "0.534", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "7", "Jm": "0.00010441" }, { "gkdb_id": "GKA29-3s", "pdb_name": "GKA29-3s", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 0.82", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. (2012)", "doi": "doi:10.1016\/j.ejmech.2012.06.020", "indexval": "740", "pubchem_id": "71540709", "chembl_id": "", "zinc_id": "ZINC000205117790", "bindingdb id": "", "iupac name": "ethyl 2-[[(2S)-3-cyclohexyl-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate", "smiles": "CCOC(=O)c1cnc(s1)NC(=O)[C@@H](N1C(=O)c2c(C1=O)cc(c(c2)Cl)Cl)CC1CCCCC1", "inchi": "InChI=1S\/C23H23Cl2N3O5S\/c1-2-33-22(32)18-11-26-23(34-18)27-19(29)17(8-12-6-4-3-5-7-12)28-20(30)13-9-15(24)16(25)10-14(13)21(28)31\/h9-12,17H,2-8H2,1H3,(H,26,27,29)\/t17-\/m0\/s1", "inchi-key": "VVWMWVHIJUKDKJ-KRWDZBQOSA-N", "molecularformula": "C23H23Cl2N3O5S", "molecularweight": "524.42", "heavyatoms": "34", "aromaticheavyatoms": "11", "stereocentres": "1", "fractioncsp3": "0.43", "rotatablebonds": "9", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "133.87", "tpsa": "133.9", "ilogp": "3.51", "xlogp3": "6.11", "wlogp": "4.63", "mlogp": "3.36", "silicos-it_logp": "5.5", "consensus_logp": "4.62", "esol_logs": "-6.59", "esol_solubility_mg": "0.000136", "esol_solubility_mol": "0.000000259", "esol_class": "Poorly soluble", "ali_logs": "-8.7", "ali_solubility_mg": "0.00000104", "ali_solubility_mol": "1.98E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.87", "silicos-it_solubility_mg": "0.0000703", "silicos-it_solubility_mol": "0.000000134", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.16", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.08", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.302", "SASA": "830.607", "FOSA": "361.76", "FISA": "158.66", "PISA": "141.29", "WPSA": "168.88", "volume": "1484.62", "donorHB": "1", "accptHB": "9", "dip_2_V": "0.026754", "ACxDN_5_SA": "0.0108355", "glob": "0.757728", "QPpolrz": "50.115", "QPlogPC16": "15.831", "QPlogPoct": "23.914", "QPlogPw": "12.603", "QPlogPo_w": "4.49", "QPlogS": "-7.523", "CIQPlogS": "-7.06", "QPlogHERG": "-6.126", "QPPCaco": "309.971", "QPlogBB": "-1.286", "QPPMDCK": "1173.96", "QPlogKp": "-3.274", "IP_eV": "9.579", "EA_eV": "1.58", "metab": "2", "QPlogKhsa": "0.508", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "84.868", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "6", "Jm": "8.37561E-0" }, { "gkdb_id": "GKA29-4g", "pdb_name": "GKA29-4g", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 1.05", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. (2012)", "doi": "doi:10.1016\/j.ejmech.2012.06.020", "indexval": "741", "pubchem_id": "71540710", "chembl_id": "", "zinc_id": "ZINC000205117822", "bindingdb id": "", "iupac name": "(2S)-N-(1,3-benzothiazol-2-yl)-3-cyclohexyl-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanamide", "smiles": "O=C([C@@H](N1C(=O)c2c(C1=O)cc(c(c2)Cl)Cl)CC1CCCCC1)Nc1nc2c(s1)cccc2", "inchi": "InChI=1S\/C24H21Cl2N3O3S\/c25-16-11-14-15(12-17(16)26)23(32)29(22(14)31)19(10-13-6-2-1-3-7-13)21(30)28-24-27-18-8-4-5-9-20(18)33-24\/h4-5,8-9,11-13,19H,1-3,6-7,10H2,(H,27,28,30)\/t19-\/m0\/s1", "inchi-key": "PWHCESKZIPZAHB-IBGZPJMESA-N", "molecularformula": "C24H21Cl2N3O3S", "molecularweight": "502.41", "heavyatoms": "33", "aromaticheavyatoms": "15", "stereocentres": "1", "fractioncsp3": "0.33", "rotatablebonds": "6", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "135.29", "tpsa": "107.6", "ilogp": "3.64", "xlogp3": "6.98", "wlogp": "5.61", "mlogp": "4.23", "silicos-it_logp": "6.1", "consensus_logp": "5.31", "esol_logs": "-7.29", "esol_solubility_mg": "0.0000256", "esol_solubility_mol": "0.000000051", "esol_class": "Poorly soluble", "ali_logs": "-9.05", "ali_solubility_mg": "0.000000444", "ali_solubility_mol": "8.83E-10", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.09", "silicos-it_solubility_mg": "0.00000406", "silicos-it_solubility_mol": "8.07E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-4.41", "lipinski_violations": "2", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "3.73", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "Yes", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "4.152", "SASA": "776.469", "FOSA": "223.13", "FISA": "96.079", "PISA": "278.51", "WPSA": "178.73", "volume": "1395.8", "donorHB": "1", "accptHB": "7", "dip_2_V": "0.012348", "ACxDN_5_SA": "0.0090152", "glob": "0.777898", "QPpolrz": "49.155", "QPlogPC16": "15.457", "QPlogPoct": "22.406", "QPlogPw": "11.455", "QPlogPo_w": "5.435", "QPlogS": "-7.731", "CIQPlogS": "-7.681", "QPlogHERG": "-6.454", "QPPCaco": "1215.56", "QPlogBB": "-0.358", "QPPMDCK": "5822.3", "QPlogKp": "-1.829", "IP_eV": "9.178", "EA_eV": "1.618", "metab": "2", "QPlogKhsa": "0.791", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "88.066", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "24", "noncon": "6", "Jm": "0.00013843" }, { "gkdb_id": "GKA29-4h", "pdb_name": "GKA29-4h", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 0.82", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. (2012)", "doi": "doi:10.1016\/j.ejmech.2012.06.020", "indexval": "742", "pubchem_id": "71540711", "chembl_id": "", "zinc_id": "ZINC000205117850", "bindingdb id": "", "iupac name": "methyl 2-[[(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoyl]amino]-1,3-thiazole-5-carboxylate", "smiles": "COC(=O)c1cnc(s1)NC(=O)[C@@H](N1C(=O)c2c(C1=O)cc(c(c2)Cl)Cl)Cc1ccc(cc1)F", "inchi": "InChI=1S\/C22H14Cl2FN3O5S\/c1-33-21(32)17-9-26-22(34-17)27-18(29)16(6-10-2-4-11(25)5-3-10)28-19(30)12-7-14(23)15(24)8-13(12)20(28)31\/h2-5,7-9,16H,6H2,1H3,(H,26,27,29)\/t16-\/m0\/s1", "inchi-key": "SXRBPYNDJWIQEH-INIZCTEOSA-N", "molecularformula": "C22H14Cl2FN3O5S", "molecularweight": "522.33", "heavyatoms": "34", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.14", "rotatablebonds": "8", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "126.78", "tpsa": "133.9", "ilogp": "3.01", "xlogp3": "4.7", "wlogp": "4.07", "mlogp": "3.3", "silicos-it_logp": "5.44", "consensus_logp": "4.1", "esol_logs": "-5.88", "esol_solubility_mg": "0.000686", "esol_solubility_mol": "0.00000131", "esol_class": "Moderately soluble", "ali_logs": "-7.24", "ali_solubility_mg": "0.00003", "ali_solubility_mol": "5.75E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.83", "silicos-it_solubility_mg": "0.00000771", "silicos-it_solubility_mol": "1.48E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.15", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "3.75", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "2.217", "SASA": "764.481", "FOSA": "126.77", "FISA": "159.54", "PISA": "256.57", "WPSA": "221.58", "volume": "1366.61", "donorHB": "1", "accptHB": "9", "dip_2_V": "0.003596", "ACxDN_5_SA": "0.0117727", "glob": "0.779044", "QPpolrz": "47.136", "QPlogPC16": "15.137", "QPlogPoct": "23.113", "QPlogPw": "13.473", "QPlogPo_w": "4.092", "QPlogS": "-6.756", "CIQPlogS": "-7.407", "QPlogHERG": "-6.331", "QPPCaco": "304.076", "QPlogBB": "-1.007", "QPPMDCK": "2235.43", "QPlogKp": "-2.98", "IP_eV": "9.702", "EA_eV": "1.727", "metab": "3", "QPlogKhsa": "0.249", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "82.386", "SAfluorine": "46.795", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "0", "Jm": "9.59485E-0" }, { "gkdb_id": "GKA29-5a", "pdb_name": "GKA29-5a", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 0.88", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. (2012)", "doi": "doi:10.1016\/j.ejmech.2012.06.020", "indexval": "743", "pubchem_id": "71540712", "chembl_id": "", "zinc_id": "ZINC000205117867", "bindingdb id": "", "iupac name": "(2S)-3-cyclohexyl-2-(6,7-dichloro-2,4-dioxo-1H-quinazolin-3-yl)-N-(4-methyl-1,3-thiazol-2-yl)propanamide", "smiles": "Cc1csc(n1)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cc(c(c2)Cl)Cl)CC1CCCCC1", "inchi": "InChI=1S\/C21H22Cl2N4O3S\/c1-11-10-31-20(24-11)26-18(28)17(7-12-5-3-2-4-6-12)27-19(29)13-8-14(22)15(23)9-16(13)25-21(27)30\/h8-10,12,17H,2-7H2,1H3,(H,25,30)(H,24,26,28)\/t17-\/m0\/s1", "inchi-key": "JBJRLKOMDULIJT-KRWDZBQOSA-N", "molecularformula": "C21H22Cl2N4O3S", "molecularweight": "481.4", "heavyatoms": "31", "aromaticheavyatoms": "15", "stereocentres": "1", "fractioncsp3": "0.43", "rotatablebonds": "6", "h-bondacceptors": "4", "h-bonddonors": "2", "molarrefractivity": "126.12", "tpsa": "125.0", "ilogp": "3.16", "xlogp3": "5.68", "wlogp": "4.72", "mlogp": "3.35", "silicos-it_logp": "5.76", "consensus_logp": "4.54", "esol_logs": "-6.37", "esol_solubility_mg": "0.000208", "esol_solubility_mol": "0.000000431", "esol_class": "Poorly soluble", "ali_logs": "-8.07", "ali_solubility_mg": "0.00000408", "ali_solubility_mol": "8.47E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.08", "silicos-it_solubility_mg": "0.0000398", "silicos-it_solubility_mol": "8.26E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.2", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.88", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "3.468", "SASA": "754.411", "FOSA": "316.48", "FISA": "106.14", "PISA": "149.19", "WPSA": "182.59", "volume": "1345.57", "donorHB": "2", "accptHB": "7.5", "dip_2_V": "0.008935", "ACxDN_5_SA": "0.0140595", "glob": "0.781321", "QPpolrz": "45.91", "QPlogPC16": "14.379", "QPlogPoct": "22.807", "QPlogPw": "12.549", "QPlogPo_w": "4.582", "QPlogS": "-7.17", "CIQPlogS": "-6.816", "QPlogHERG": "-5.782", "QPPCaco": "975.784", "QPlogBB": "-0.449", "QPPMDCK": "4820.26", "QPlogKp": "-2.47", "IP_eV": "9.153", "EA_eV": "1.223", "metab": "3", "QPlogKhsa": "0.546", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "6", "Jm": "0.00011016" }, { "gkdb_id": "GKA29-5b", "pdb_name": "GKA29-5b", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 1.01", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. (2012)", "doi": "doi:10.1016\/j.ejmech.2012.06.020", "indexval": "744", "pubchem_id": "71540713", "chembl_id": "", "zinc_id": "ZINC000205117894", "bindingdb id": "", "iupac name": "methyl 2-[[(2S)-3-cyclohexyl-2-(6,7-dichloro-2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate", "smiles": "COC(=O)c1cnc(s1)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cc(c(c2)Cl)Cl)CC1CCCCC1", "inchi": "InChI=1S\/C22H22Cl2N4O5S\/c1-33-20(31)17-10-25-21(34-17)27-18(29)16(7-11-5-3-2-4-6-11)28-19(30)12-8-13(23)14(24)9-15(12)26-22(28)32\/h8-11,16H,2-7H2,1H3,(H,26,32)(H,25,27,29)\/t16-\/m0\/s1", "inchi-key": "WEUGTTCISLDPIX-INIZCTEOSA-N", "molecularformula": "C22H22Cl2N4O5S", "molecularweight": "525.4", "heavyatoms": "34", "aromaticheavyatoms": "15", "stereocentres": "1", "fractioncsp3": "0.41", "rotatablebonds": "8", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "132.43", "tpsa": "151.3", "ilogp": "3.24", "xlogp3": "5.47", "wlogp": "4.2", "mlogp": "3", "silicos-it_logp": "5.26", "consensus_logp": "4.23", "esol_logs": "-6.34", "esol_solubility_mg": "0.000239", "esol_solubility_mol": "0.000000455", "esol_class": "Poorly soluble", "ali_logs": "-8.41", "ali_solubility_mg": "0.00000206", "ali_solubility_mol": "3.92E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.72", "silicos-it_solubility_mg": "0.0000997", "silicos-it_solubility_mol": "0.00000019", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.62", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "2", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.18", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.878", "SASA": "808.143", "FOSA": "318.23", "FISA": "170.52", "PISA": "147.60", "WPSA": "171.78", "volume": "1441.10", "donorHB": "2", "accptHB": "9.5", "dip_2_V": "0.023975", "ACxDN_5_SA": "0.0166246", "glob": "0.763495", "QPpolrz": "49.076", "QPlogPC16": "15.752", "QPlogPoct": "25.371", "QPlogPw": "14.851", "QPlogPo_w": "3.856", "QPlogS": "-7.188", "CIQPlogS": "-6.91", "QPlogHERG": "-6.063", "QPPCaco": "239.239", "QPlogBB": "-1.327", "QPPMDCK": "920.399", "QPlogKp": "-3.566", "IP_eV": "9.443", "EA_eV": "1.417", "metab": "2", "QPlogKhsa": "0.357", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "79.141", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "6", "Jm": "9.2548E-06" }, { "gkdb_id": "GKA29-5c", "pdb_name": "GKA29-5c", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 0.8", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. (2012)", "doi": "doi:10.1016\/j.ejmech.2012.06.020", "indexval": "745", "pubchem_id": "71540825", "chembl_id": "", "zinc_id": "ZINC000205120132", "bindingdb id": "", "iupac name": "ethyl 2-[[(2S)-3-cyclohexyl-2-(6,7-dichloro-2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate", "smiles": "CCOC(=O)c1cnc(s1)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cc(c(c2)Cl)Cl)CC1CCCCC1", "inchi": "InChI=1S\/C23H24Cl2N4O5S\/c1-2-34-21(32)18-11-26-22(35-18)28-19(30)17(8-12-6-4-3-5-7-12)29-20(31)13-9-14(24)15(25)10-16(13)27-23(29)33\/h9-12,17H,2-8H2,1H3,(H,27,33)(H,26,28,30)\/t17-\/m0\/s1", "inchi-key": "JELJIAAUNUJMOZ-KRWDZBQOSA-N", "molecularformula": "C23H24Cl2N4O5S", "molecularweight": "539.43", "heavyatoms": "35", "aromaticheavyatoms": "15", "stereocentres": "1", "fractioncsp3": "0.43", "rotatablebonds": "9", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "137.24", "tpsa": "151.3", "ilogp": "3.63", "xlogp3": "5.83", "wlogp": "4.59", "mlogp": "3.21", "silicos-it_logp": "5.66", "consensus_logp": "4.58", "esol_logs": "-6.58", "esol_solubility_mg": "0.000142", "esol_solubility_mol": "0.000000263", "esol_class": "Poorly soluble", "ali_logs": "-8.78", "ali_solubility_mg": "0.000000895", "ali_solubility_mol": "1.66E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.11", "silicos-it_solubility_mg": "0.0000419", "silicos-it_solubility_mol": "7.76E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.45", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "2", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.3", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.724", "SASA": "840.559", "FOSA": "361.71", "FISA": "175.32", "PISA": "147.70", "WPSA": "155.81", "volume": "1501.00", "donorHB": "2", "accptHB": "9.5", "dip_2_V": "0.021825", "ACxDN_5_SA": "0.0159835", "glob": "0.754255", "QPpolrz": "50.832", "QPlogPC16": "16.312", "QPlogPoct": "25.836", "QPlogPw": "14.736", "QPlogPo_w": "4.124", "QPlogS": "-7.506", "CIQPlogS": "-7.191", "QPlogHERG": "-6.213", "QPPCaco": "215.409", "QPlogBB": "-1.531", "QPPMDCK": "671.779", "QPlogKp": "-3.558", "IP_eV": "9.471", "EA_eV": "1.36", "metab": "2", "QPlogKhsa": "0.461", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "79.897", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "6", "Jm": "4.65413E-0" }, { "gkdb_id": "GKA29-5d", "pdb_name": "GKA29-5d", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 1.35", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. (2012)", "doi": "doi:10.1016\/j.ejmech.2012.06.020", "indexval": "746", "pubchem_id": "71540826", "chembl_id": "", "zinc_id": "ZINC000205120153", "bindingdb id": "", "iupac name": "2-[[(2S)-3-cyclohexyl-2-(6,7-dichloro-2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-1,3-thiazole-5-carboxylic acid", "smiles": "OC(=O)c1cnc(s1)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cc(c(c2)Cl)Cl)CC1CCCCC1", "inchi": "InChI=1S\/C21H20Cl2N4O5S\/c22-12-7-11-14(8-13(12)23)25-21(32)27(18(11)29)15(6-10-4-2-1-3-5-10)17(28)26-20-24-9-16(33-20)19(30)31\/h7-10,15H,1-6H2,(H,25,32)(H,30,31)(H,24,26,28)\/t15-\/m0\/s1", "inchi-key": "WTEHNINQAZIGOA-HNNXBMFYSA-N", "molecularformula": "C21H20Cl2N4O5S", "molecularweight": "511.38", "heavyatoms": "33", "aromaticheavyatoms": "15", "stereocentres": "1", "fractioncsp3": "0.38", "rotatablebonds": "7", "h-bondacceptors": "6", "h-bonddonors": "3", "molarrefractivity": "128.11", "tpsa": "162.3", "ilogp": "2.51", "xlogp3": "5.14", "wlogp": "4.11", "mlogp": "2.79", "silicos-it_logp": "4.71", "consensus_logp": "3.85", "esol_logs": "-6.12", "esol_solubility_mg": "0.000385", "esol_solubility_mol": "0.000000753", "esol_class": "Poorly soluble", "ali_logs": "-8.3", "ali_solubility_mg": "0.00000259", "ali_solubility_mol": "5.07E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.04", "silicos-it_solubility_mg": "0.000471", "silicos-it_solubility_mol": "0.00000092", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.77", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "2", "bioavailability_score": "0.11", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.04", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "1", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "3.758", "SASA": "767.356", "FOSA": "224.37", "FISA": "223.54", "PISA": "144.79", "WPSA": "174.64", "volume": "1370.26", "donorHB": "3", "accptHB": "9.5", "dip_2_V": "0.010307", "ACxDN_5_SA": "0.0214431", "glob": "0.777508", "QPpolrz": "46.214", "QPlogPC16": "15.599", "QPlogPoct": "25.958", "QPlogPw": "16.56", "QPlogPo_w": "3.464", "QPlogS": "-6.507", "CIQPlogS": "-6.568", "QPlogHERG": "-4.015", "QPPCaco": "19.039", "QPlogBB": "-1.835", "QPPMDCK": "78.697", "QPlogKp": "-4.553", "IP_eV": "9.437", "EA_eV": "1.437", "metab": "2", "QPlogKhsa": "0.014", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "57.173", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "2", "in34": "0", "in56": "21", "noncon": "6", "Jm": "4.44604E-0" }, { "gkdb_id": "GKA29-5e", "pdb_name": "GKA29-5e", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 0.81", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. (2012)", "doi": "doi:10.1016\/j.ejmech.2012.06.020", "indexval": "747", "pubchem_id": "71540827", "chembl_id": "", "zinc_id": "ZINC000205120180", "bindingdb id": "", "iupac name": "methyl 2-[[(2S)-2-(6,7-dichloro-2,4-dioxo-1H-quinazolin-3-yl)-3-(4-fluorophenyl)propanoyl]amino]-1,3-thiazole-5-carboxylate", "smiles": "COC(=O)c1cnc(s1)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cc(c(c2)Cl)Cl)Cc1ccc(cc1)F", "inchi": "InChI=1S\/C22H15Cl2FN4O5S\/c1-34-20(32)17-9-26-21(35-17)28-18(30)16(6-10-2-4-11(25)5-3-10)29-19(31)12-7-13(23)14(24)8-15(12)27-22(29)33\/h2-5,7-9,16H,6H2,1H3,(H,27,33)(H,26,28,30)\/t16-\/m0\/s1", "inchi-key": "NUDVWTLBSJBGGB-INIZCTEOSA-N", "molecularformula": "C22H15Cl2FN4O5S", "molecularweight": "537.35", "heavyatoms": "35", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.14", "rotatablebonds": "8", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "130.15", "tpsa": "151.3", "ilogp": "3.07", "xlogp3": "4.43", "wlogp": "4.03", "mlogp": "2.9", "silicos-it_logp": "5.59", "consensus_logp": "4", "esol_logs": "-5.88", "esol_solubility_mg": "0.000711", "esol_solubility_mol": "0.00000132", "esol_class": "Moderately soluble", "ali_logs": "-7.33", "ali_solubility_mg": "0.0000253", "ali_solubility_mol": "4.71E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.07", "silicos-it_solubility_mg": "0.00000459", "silicos-it_solubility_mol": "8.55E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-6.43", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.91", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "3.556", "SASA": "770.268", "FOSA": "125.48", "FISA": "165.48", "PISA": "257.85", "WPSA": "221.43", "volume": "1384.02", "donorHB": "2", "accptHB": "9.5", "dip_2_V": "0.009137", "ACxDN_5_SA": "0.017442", "glob": "0.779746", "QPpolrz": "47.845", "QPlogPC16": "15.575", "QPlogPoct": "25.201", "QPlogPw": "15.493", "QPlogPo_w": "3.873", "QPlogS": "-6.768", "CIQPlogS": "-7.538", "QPlogHERG": "-6.326", "QPPCaco": "267.033", "QPlogBB": "-1.069", "QPPMDCK": "1938.91", "QPlogKp": "-3.085", "IP_eV": "9.465", "EA_eV": "1.5", "metab": "3", "QPlogKhsa": "0.227", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "80.097", "SAfluorine": "46.795", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "0", "Jm": "7.5316E-05" }, { "gkdb_id": "GKA29-6a", "pdb_name": "GKA29-6a", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 1.35", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. (2012)", "doi": "doi:10.1016\/j.ejmech.2012.06.020", "indexval": "748", "pubchem_id": "71540828", "chembl_id": "", "zinc_id": "ZINC000205120201", "bindingdb id": "", "iupac name": "2-amino-4,5-dichloro-N-[(2S)-3-cyclohexyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]benzamide", "smiles": "Cc1csc(n1)NC(=O)[C@@H](NC(=O)c1cc(Cl)c(cc1N)Cl)CC1CCCCC1", "inchi": "InChI=1S\/C20H24Cl2N4O2S\/c1-11-10-29-20(24-11)26-19(28)17(7-12-5-3-2-4-6-12)25-18(27)13-8-14(21)15(22)9-16(13)23\/h8-10,12,17H,2-7,23H2,1H3,(H,25,27)(H,24,26,28)\/t17-\/m0\/s1", "inchi-key": "TUUWZTIODLUWHK-KRWDZBQOSA-N", "molecularformula": "C20H24Cl2N4O2S", "molecularweight": "455.4", "heavyatoms": "29", "aromaticheavyatoms": "11", "stereocentres": "1", "fractioncsp3": "0.45", "rotatablebonds": "8", "h-bondacceptors": "3", "h-bonddonors": "3", "molarrefractivity": "119.87", "tpsa": "125.3", "ilogp": "2.75", "xlogp3": "6.12", "wlogp": "4.87", "mlogp": "2.97", "silicos-it_logp": "5.06", "consensus_logp": "4.35", "esol_logs": "-6.27", "esol_solubility_mg": "0.000244", "esol_solubility_mol": "0.000000535", "esol_class": "Poorly soluble", "ali_logs": "-8.53", "ali_solubility_mg": "0.00000133", "ali_solubility_mol": "2.92E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.83", "silicos-it_solubility_mg": "0.000067", "silicos-it_solubility_mol": "0.000000147", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-4.73", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "3.66", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "5.5", "SASA": "755.462", "FOSA": "324.80", "FISA": "118.26", "PISA": "128.99", "WPSA": "183.40", "volume": "1340.19", "donorHB": "2.25", "accptHB": "5.75", "dip_2_V": "0.022569", "ACxDN_5_SA": "0.0114168", "glob": "0.778149", "QPpolrz": "44.218", "QPlogPC16": "14.347", "QPlogPoct": "21.768", "QPlogPw": "10.698", "QPlogPo_w": "5.102", "QPlogS": "-7.42", "CIQPlogS": "-6.708", "QPlogHERG": "-5.737", "QPPCaco": "748.818", "QPlogBB": "-0.71", "QPPMDCK": "3657.95", "QPlogKp": "-2.573", "IP_eV": "8.421", "EA_eV": "0.906", "metab": "4", "QPlogKhsa": "0.753", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "95.307", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "6", "Jm": "4.63142E-0" }, { "gkdb_id": "GKA29-6b", "pdb_name": "GKA29-6b", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 0.78", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. (2012)", "doi": "doi:10.1016\/j.ejmech.2012.06.020", "indexval": "749", "pubchem_id": "71540829", "chembl_id": "", "zinc_id": "ZINC000205120223", "bindingdb id": "", "iupac name": "methyl 2-[[(2S)-2-[(2-amino-4,5-dichlorobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-1,3-thiazole-5-carboxylate", "smiles": "COC(=O)c1cnc(s1)NC(=O)[C@@H](NC(=O)c1cc(Cl)c(cc1N)Cl)CC1CCCCC1", "inchi": "InChI=1S\/C21H24Cl2N4O4S\/c1-31-20(30)17-10-25-21(32-17)27-19(29)16(7-11-5-3-2-4-6-11)26-18(28)12-8-13(22)14(23)9-15(12)24\/h8-11,16H,2-7,24H2,1H3,(H,26,28)(H,25,27,29)\/t16-\/m0\/s1", "inchi-key": "IWLPNSFSDJNEAX-INIZCTEOSA-N", "molecularformula": "C21H24Cl2N4O4S", "molecularweight": "499.41", "heavyatoms": "32", "aromaticheavyatoms": "11", "stereocentres": "1", "fractioncsp3": "0.43", "rotatablebonds": "10", "h-bondacceptors": "5", "h-bonddonors": "3", "molarrefractivity": "126.18", "tpsa": "151.6", "ilogp": "3.21", "xlogp3": "5.91", "wlogp": "4.34", "mlogp": "2.61", "silicos-it_logp": "4.56", "consensus_logp": "4.13", "esol_logs": "-6.25", "esol_solubility_mg": "0.000278", "esol_solubility_mol": "0.000000557", "esol_class": "Poorly soluble", "ali_logs": "-8.87", "ali_solubility_mg": "0.000000676", "ali_solubility_mol": "1.35E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.47", "silicos-it_solubility_mg": "0.000168", "silicos-it_solubility_mol": "0.000000336", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.15", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "2", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.02", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "3.886", "SASA": "807.735", "FOSA": "325.68", "FISA": "182.29", "PISA": "124.73", "WPSA": "175.02", "volume": "1435.53", "donorHB": "2.25", "accptHB": "7.75", "dip_2_V": "0.010520", "ACxDN_5_SA": "0.0143921", "glob": "0.761910", "QPpolrz": "47.35", "QPlogPC16": "15.712", "QPlogPoct": "23.961", "QPlogPw": "12.977", "QPlogPo_w": "4.402", "QPlogS": "-7.255", "CIQPlogS": "-6.822", "QPlogHERG": "-5.979", "QPPCaco": "185.022", "QPlogBB": "-1.583", "QPPMDCK": "726.292", "QPlogKp": "-3.672", "IP_eV": "8.477", "EA_eV": "1.535", "metab": "3", "QPlogKhsa": "0.581", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "93.299", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "6", "Jm": "3.67551E-0" }, { "gkdb_id": "GKA29-6c", "pdb_name": "GKA29-6c", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 0.96", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. (2012)", "doi": "doi:10.1016\/j.ejmech.2012.06.020", "indexval": "750", "pubchem_id": "71540940", "chembl_id": "", "zinc_id": "ZINC000205122777", "bindingdb id": "", "iupac name": "ethyl 2-[[(2S)-2-[(2-amino-4,5-dichlorobenzoyl)amino]-3-cyclohexylpropanoyl]amino]-1,3-thiazole-5-carboxylate", "smiles": "CCOC(=O)c1cnc(s1)NC(=O)[C@@H](NC(=O)c1cc(Cl)c(cc1N)Cl)CC1CCCCC1", "inchi": "InChI=1S\/C22H26Cl2N4O4S\/c1-2-32-21(31)18-11-26-22(33-18)28-20(30)17(8-12-6-4-3-5-7-12)27-19(29)13-9-14(23)15(24)10-16(13)25\/h9-12,17H,2-8,25H2,1H3,(H,27,29)(H,26,28,30)\/t17-\/m0\/s1", "inchi-key": "IDGQYUPIGSAFBV-KRWDZBQOSA-N", "molecularformula": "C22H26Cl2N4O4S", "molecularweight": "513.44", "heavyatoms": "33", "aromaticheavyatoms": "11", "stereocentres": "1", "fractioncsp3": "0.45", "rotatablebonds": "11", "h-bondacceptors": "5", "h-bonddonors": "3", "molarrefractivity": "130.99", "tpsa": "151.6", "ilogp": "2.89", "xlogp3": "6.28", "wlogp": "4.73", "mlogp": "2.82", "silicos-it_logp": "4.97", "consensus_logp": "4.34", "esol_logs": "-6.5", "esol_solubility_mg": "0.000162", "esol_solubility_mol": "0.000000316", "esol_class": "Poorly soluble", "ali_logs": "-9.25", "ali_solubility_mg": "0.000000287", "ali_solubility_mol": "5.59E-10", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.86", "silicos-it_solubility_mg": "0.0000704", "silicos-it_solubility_mol": "0.000000137", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-4.97", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "2", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.13", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.341", "SASA": "846.026", "FOSA": "371.22", "FISA": "179.61", "PISA": "123.36", "WPSA": "171.82", "volume": "1500.55", "donorHB": "2.25", "accptHB": "7.75", "dip_2_V": "0.012557", "ACxDN_5_SA": "0.0137407", "glob": "0.749229", "QPpolrz": "49.297", "QPlogPC16": "16.379", "QPlogPoct": "24.556", "QPlogPw": "12.82", "QPlogPo_w": "4.802", "QPlogS": "-7.945", "CIQPlogS": "-7.104", "QPlogHERG": "-6.178", "QPPCaco": "196.18", "QPlogBB": "-1.69", "QPPMDCK": "743.112", "QPlogKp": "-3.531", "IP_eV": "8.464", "EA_eV": "1.412", "metab": "3", "QPlogKhsa": "0.699", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "83.138", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "6", "Jm": "1.71484E-0" }, { "gkdb_id": "GKA29-6d", "pdb_name": "GKA29-6d", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 0.8", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. (2012)", "doi": "doi:10.1016\/j.ejmech.2012.06.020", "indexval": "751", "pubchem_id": "71540941", "chembl_id": "", "zinc_id": "ZINC000205122806", "bindingdb id": "", "iupac name": "methyl 2-[[(2S)-2-[(2-amino-4,5-dichlorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-1,3-thiazole-5-carboxylate", "smiles": "COC(=O)c1cnc(s1)NC(=O)[C@@H](NC(=O)c1cc(Cl)c(cc1N)Cl)Cc1ccc(cc1)F", "inchi": "InChI=1S\/C21H17Cl2FN4O4S\/c1-32-20(31)17-9-26-21(33-17)28-19(30)16(6-10-2-4-11(24)5-3-10)27-18(29)12-7-13(22)14(23)8-15(12)25\/h2-5,7-9,16H,6,25H2,1H3,(H,27,29)(H,26,28,30)\/t16-\/m0\/s1", "inchi-key": "KONGLBWDNNVKSZ-INIZCTEOSA-N", "molecularformula": "C21H17Cl2FN4O4S", "molecularweight": "511.35", "heavyatoms": "33", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.14", "rotatablebonds": "10", "h-bondacceptors": "6", "h-bonddonors": "3", "molarrefractivity": "123.9", "tpsa": "151.6", "ilogp": "2.68", "xlogp3": "4.87", "wlogp": "4.18", "mlogp": "2.76", "silicos-it_logp": "4.9", "consensus_logp": "3.88", "esol_logs": "-5.8", "esol_solubility_mg": "0.000811", "esol_solubility_mol": "0.00000159", "esol_class": "Moderately soluble", "ali_logs": "-7.79", "ali_solubility_mg": "0.0000083", "ali_solubility_mol": "1.62E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.82", "silicos-it_solubility_mg": "0.00000774", "silicos-it_solubility_mol": "1.51E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.96", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "3.8", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "3.751", "SASA": "786.529", "FOSA": "130.18", "FISA": "185.51", "PISA": "249.55", "WPSA": "221.27", "volume": "1392.06", "donorHB": "2.25", "accptHB": "7.75", "dip_2_V": "0.010109", "ACxDN_5_SA": "0.0147801", "glob": "0.766579", "QPpolrz": "46.803", "QPlogPC16": "15.862", "QPlogPoct": "24.223", "QPlogPw": "13.813", "QPlogPo_w": "4.436", "QPlogS": "-7.3", "CIQPlogS": "-7.451", "QPlogHERG": "-6.499", "QPPCaco": "172.456", "QPlogBB": "-1.48", "QPPMDCK": "1206.22", "QPlogKp": "-3.291", "IP_eV": "8.425", "EA_eV": "1.627", "metab": "4", "QPlogKhsa": "0.472", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "79.993", "SAfluorine": "46.795", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "0", "Jm": "1.31046E-0" }, { "gkdb_id": "GKA29-6e", "pdb_name": "GKA29-6e", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 1.07", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. (2012)", "doi": "doi:10.1016\/j.ejmech.2012.06.020", "indexval": "752", "pubchem_id": "71540942", "chembl_id": "", "zinc_id": "ZINC000205122832", "bindingdb id": "", "iupac name": "methyl 6-[[(2S)-3-cyclohexyl-2-[(3,4-dichlorobenzoyl)amino]propanoyl]amino]pyridine-3-carboxylate", "smiles": "COC(=O)c1ccc(nc1)NC(=O)[C@@H](NC(=O)c1ccc(c(c1)Cl)Cl)CC1CCCCC1", "inchi": "InChI=1S\/C23H25Cl2N3O4\/c1-32-23(31)16-8-10-20(26-13-16)28-22(30)19(11-14-5-3-2-4-6-14)27-21(29)15-7-9-17(24)18(25)12-15\/h7-10,12-14,19H,2-6,11H2,1H3,(H,27,29)(H,26,28,30)\/t19-\/m0\/s1", "inchi-key": "DHRPQHHDKYPMMF-IBGZPJMESA-N", "molecularformula": "C23H25Cl2N3O4", "molecularweight": "478.37", "heavyatoms": "32", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.39", "rotatablebonds": "10", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "123.9", "tpsa": "97.39", "ilogp": "3.71", "xlogp3": "5.61", "wlogp": "4.69", "mlogp": "3.51", "silicos-it_logp": "4.64", "consensus_logp": "4.43", "esol_logs": "-5.96", "esol_solubility_mg": "0.000527", "esol_solubility_mol": "0.0000011", "esol_class": "Moderately soluble", "ali_logs": "-7.42", "ali_solubility_mg": "0.0000183", "ali_solubility_mol": "3.82E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.59", "silicos-it_solubility_mg": "0.0000124", "silicos-it_solubility_mol": "2.59E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.23", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.53", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "5.107", "SASA": "811.025", "FOSA": "323.82", "FISA": "129.03", "PISA": "228.18", "WPSA": "129.98", "volume": "1433.41", "donorHB": "1.25", "accptHB": "7.25", "dip_2_V": "0.018195", "ACxDN_5_SA": "0.0099945", "glob": "0.758075", "QPpolrz": "48.896", "QPlogPC16": "15.527", "QPlogPoct": "22.576", "QPlogPw": "11.574", "QPlogPo_w": "5.054", "QPlogS": "-7.714", "CIQPlogS": "-6.718", "QPlogHERG": "-6.535", "QPPCaco": "591.939", "QPlogBB": "-1.036", "QPPMDCK": "1446.24", "QPlogKp": "-2.422", "IP_eV": "9.571", "EA_eV": "0.973", "metab": "2", "QPlogKhsa": "0.745", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "93.201", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "6", "Jm": "3.49977E-0" }, { "gkdb_id": "GKA29-6f", "pdb_name": "GKA29-6f", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold (DMSO control) @ 10\u03bcM GKA= 0.89", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Chinese Academy of Sciences (Shanghai, CHINA)", "primaryreference": "Zhang, L. et al. Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. Eur. J. Med. Chem. 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Design of a potent, soluble glucokinase activator with excellent in vivo efficacy. Bioorganic Med. Chem. Lett. 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Design of a potent, soluble glucokinase activator with excellent in vivo efficacy. Bioorganic Med. Chem. Lett. 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Design of a potent, soluble glucokinase activator with excellent in vivo efficacy. Bioorganic Med. Chem. Lett. 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J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. 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J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. (2013)", "doi": "doi:10.1016\/j.bmcl.2013.06.036", "indexval": "853", "pubchem_id": "71813669", "chembl_id": "CHEMBL2408135", "zinc_id": "ZINC000096273771", "bindingdb id": "BDBM50437910", "iupac name": "6-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrazin-2-one", "smiles": "CC(Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1cncc(=O)[nH]1)C", "inchi": "InChI=1S\/C20H20N2O5S\/c1-13(2)26-16-8-14(19-11-21-12-20(23)22-19)9-17(10-16)27-15-4-6-18(7-5-15)28(3,24)25\/h4-13H,1-3H3,(H,22,23)", "inchi-key": "XJBIJUDGAYQBQW-UHFFFAOYSA-N", "molecularformula": "C20H20N2O5S", "molecularweight": "400.45", "heavyatoms": "28", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.2", "rotatablebonds": "6", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "106.01", "tpsa": "106.7", "ilogp": "2.92", "xlogp3": "2.46", "wlogp": "4.5", "mlogp": "1.54", "silicos-it_logp": "3.59", "consensus_logp": "3", "esol_logs": "-3.95", "esol_solubility_mg": "0.0447", "esol_solubility_mol": "0.000112", "esol_class": "Soluble", "ali_logs": "-4.35", "ali_solubility_mg": "0.0181", "ali_solubility_mol": "0.0000452", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.13", "silicos-it_solubility_mg": "0.0000295", "silicos-it_solubility_mol": "7.38E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.23", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.355", "SASA": "673.971", "FOSA": "235.29", "FISA": "178.81", "PISA": "259.6", "WPSA": "0.266", "volume": "1191.70", "donorHB": "1", "accptHB": "9.25", "dip_2_V": "0.033893", "ACxDN_5_SA": "0.0137246", "glob": "0.806557", "QPpolrz": "40.164", "QPlogPC16": "12.62", "QPlogPoct": "20.297", "QPlogPw": "13.575", "QPlogPo_w": "1.941", "QPlogS": "-4.14", "CIQPlogS": "-4.726", "QPlogHERG": "-5.9", "QPPCaco": "199.639", "QPlogBB": "-1.63", "QPPMDCK": "86.988", "QPlogKp": "-3.324", "IP_eV": "9.354", "EA_eV": "1.314", "metab": "3", "QPlogKhsa": "-0.241", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "79.483", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.01373441" }, { "gkdb_id": "GKA33-25", "pdb_name": "GKA33-25", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (mean of >2 independent assays)= 0.83\u00b10.33 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2013", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Filipski, K. J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. 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J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. (2013)", "doi": "doi:10.1016\/j.bmcl.2013.06.036", "indexval": "855", "pubchem_id": "54767116", "chembl_id": "CHEMBL2408110", "zinc_id": "ZINC000096273785", "bindingdb id": "BDBM50437923", "iupac name": "5-methyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one", "smiles": "CC(Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1ncc(c(=O)[nH]1)C)C", "inchi": "InChI=1S\/C21H22N2O5S\/c1-13(2)27-17-9-15(20-22-12-14(3)21(24)23-20)10-18(11-17)28-16-5-7-19(8-6-16)29(4,25)26\/h5-13H,1-4H3,(H,22,23,24)", "inchi-key": "XZVWLQOEWVMFTF-UHFFFAOYSA-N", "molecularformula": "C21H22N2O5S", "molecularweight": "414.47", "heavyatoms": "29", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.24", "rotatablebonds": "6", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "110.98", "tpsa": "106.7", "ilogp": "3.19", "xlogp3": "2.84", "wlogp": "4.81", "mlogp": "2.03", "silicos-it_logp": "4.12", "consensus_logp": "3.4", "esol_logs": "-4.26", "esol_solubility_mg": "0.0227", "esol_solubility_mol": "0.0000547", "esol_class": "Moderately soluble", "ali_logs": "-4.74", "ali_solubility_mg": "0.00755", "ali_solubility_mol": "0.0000182", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.51", "silicos-it_solubility_mg": "0.0000129", "silicos-it_solubility_mol": "3.11E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.81", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.16", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "1.929", "SASA": "728.744", "FOSA": "321.90", "FISA": "159.69", "PISA": "246.88", "WPSA": "0.267", "volume": "1268.34", "donorHB": "1", "accptHB": "8.75", "dip_2_V": "0.002932", "ACxDN_5_SA": "0.012007", "glob": "0.777584", "QPpolrz": "43.11", "QPlogPC16": "13.205", "QPlogPoct": "20.411", "QPlogPw": "12.998", "QPlogPo_w": "2.726", "QPlogS": "-5.268", "CIQPlogS": "-5.207", "QPlogHERG": "-6.308", "QPPCaco": "303.054", "QPlogBB": "-1.558", "QPPMDCK": "136.584", "QPlogKp": "-3.017", "IP_eV": "9.368", "EA_eV": "1.211", "metab": "3", "QPlogKhsa": "0.041", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "87.322", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.00214886" }, { "gkdb_id": "GKA33-27", "pdb_name": "GKA33-27", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (see reference for details)= 10.3 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2013", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Filipski, K. J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. 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J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. (2013)", "doi": "doi:10.1016\/j.bmcl.2013.06.036", "indexval": "850", "pubchem_id": "73350645", "chembl_id": "CHEMBL2408132", "zinc_id": "ZINC000096273770", "bindingdb id": "BDBM50437909", "iupac name": "N-(5-methylpyridin-2-yl)-3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzamide", "smiles": "CC(Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc1ccc(cn1)C)C", "inchi": "InChI=1S\/C23H24N2O5S\/c1-15(2)29-19-11-17(23(26)25-22-10-5-16(3)14-24-22)12-20(13-19)30-18-6-8-21(9-7-18)31(4,27)28\/h5-15H,1-4H3,(H,24,25,26)", "inchi-key": "BUICPXPKYZQWMX-UHFFFAOYSA-N", "molecularformula": "C23H24N2O5S", "molecularweight": "440.51", "heavyatoms": "31", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.22", "rotatablebonds": "8", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "119.13", "tpsa": "102.9", "ilogp": "3.05", "xlogp3": "3.92", "wlogp": "5.52", "mlogp": "2.73", "silicos-it_logp": "3.71", "consensus_logp": "3.79", "esol_logs": "-4.94", "esol_solubility_mg": "0.00503", "esol_solubility_mol": "0.0000114", "esol_class": "Moderately soluble", "ali_logs": "-5.78", "ali_solubility_mg": "0.000729", "ali_solubility_mol": "0.00000165", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.95", "silicos-it_solubility_mg": "0.00000497", "silicos-it_solubility_mol": "1.13E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.2", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.11", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.583", "SASA": "764.697", "FOSA": "325.82", "FISA": "135.62", "PISA": "302.97", "WPSA": "0.267", "volume": "1352.85", "donorHB": "1", "accptHB": "8.75", "dip_2_V": "0.042506", "ACxDN_5_SA": "0.0114424", "glob": "0.773589", "QPpolrz": "46.386", "QPlogPC16": "14.264", "QPlogPoct": "22.043", "QPlogPw": "13.082", "QPlogPo_w": "3.485", "QPlogS": "-5.73", "CIQPlogS": "-5.73", "QPlogHERG": "-6.64", "QPPCaco": "512.552", "QPlogBB": "-1.369", "QPPMDCK": "241.033", "QPlogKp": "-2.28", "IP_eV": "9.169", "EA_eV": "0.84", "metab": "3", "QPlogKhsa": "0.219", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "95.848", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.00430258" }, { "gkdb_id": "GKA33-30", "pdb_name": "GKA33-30", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (mean of >2 independent assays)= 0.85\u00b10.04 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2013", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Filipski, K. J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. (2013)", "doi": "doi:10.1016\/j.bmcl.2013.06.036", "indexval": "857", "pubchem_id": "54767610", "chembl_id": "CHEMBL2408119", "zinc_id": "ZINC000096273787", "bindingdb id": "BDBM50437925", "iupac name": "N,N-dimethyl-5-[3-(6-oxo-1H-pyrimidin-2-yl)-5-propan-2-yloxyphenoxy]pyrimidine-2-carboxamide", "smiles": "CC(Oc1cc(Oc2cnc(nc2)C(=O)N(C)C)cc(c1)c1nccc(=O)[nH]1)C", "inchi": "InChI=1S\/C20H21N5O4\/c1-12(2)28-14-7-13(18-21-6-5-17(26)24-18)8-15(9-14)29-16-10-22-19(23-11-16)20(27)25(3)4\/h5-12H,1-4H3,(H,21,24,26)", "inchi-key": "ZDHXWYBRGMUZBA-UHFFFAOYSA-N", "molecularformula": "C20H21N5O4", "molecularweight": "395.41", "heavyatoms": "29", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.25", "rotatablebonds": "7", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "106.4", "tpsa": "110.3", "ilogp": "3.16", "xlogp3": "1.31", "wlogp": "2.51", "mlogp": "0.31", "silicos-it_logp": "2.74", "consensus_logp": "2", "esol_logs": "-3.11", "esol_solubility_mg": "0.304", "esol_solubility_mol": "0.000769", "esol_class": "Soluble", "ali_logs": "-3.23", "ali_solubility_mg": "0.235", "ali_solubility_mol": "0.000593", "ali_class": "Soluble", "silicos-it_logsw": "-6.14", "silicos-it_solubility_mg": "0.000287", "silicos-it_solubility_mol": "0.000000726", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.78", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.23", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "Yes", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.023", "SASA": "705.794", "FOSA": "292.63", "FISA": "173.77", "PISA": "239.38", "WPSA": "0", "volume": "1229.56", "donorHB": "1", "accptHB": "9.75", "dip_2_V": "0.052356", "ACxDN_5_SA": "0.0138142", "glob": "0.786421", "QPpolrz": "41.487", "QPlogPC16": "12.844", "QPlogPoct": "21.147", "QPlogPw": "13.973", "QPlogPo_w": "1.959", "QPlogS": "-4.489", "CIQPlogS": "-4.426", "QPlogHERG": "-6.13", "QPPCaco": "222.86", "QPlogBB": "-1.671", "QPPMDCK": "97.645", "QPlogKp": "-3.303", "IP_eV": "9.483", "EA_eV": "1.397", "metab": "4", "QPlogKhsa": "-0.261", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "80.442", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.00638158" }, { "gkdb_id": "GKA33-36", "pdb_name": "GKA33-36", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (mean of >2 independent assays)= 0.15\u00b10.07 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2013", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Filipski, K. J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. (2013)", "doi": "doi:10.1016\/j.bmcl.2013.06.036", "indexval": "858", "pubchem_id": "54767447", "chembl_id": "CHEMBL2408131", "zinc_id": "ZINC000096273784", "bindingdb id": "BDBM50437922", "iupac name": "2-[3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-1H-pyrimidin-6-one", "smiles": "OC[C@@H](Oc1cc(Oc2ccc(cc2)S(=O)(=O)CC)cc(c1)c1nccc(=O)[nH]1)C", "inchi": "InChI=1S\/C21H22N2O6S\/c1-3-30(26,27)19-6-4-16(5-7-19)29-18-11-15(21-22-9-8-20(25)23-21)10-17(12-18)28-14(2)13-24\/h4-12,14,24H,3,13H2,1-2H3,(H,22,23,25)\/t14-\/m0\/s1", "inchi-key": "MBDMOOWXMYBAHP-AWEZNQCLSA-N", "molecularformula": "C21H22N2O6S", "molecularweight": "430.47", "heavyatoms": "30", "aromaticheavyatoms": "18", "stereocentres": "1", "fractioncsp3": "0.24", "rotatablebonds": "8", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "111.98", "tpsa": "126.9", "ilogp": "2.73", "xlogp3": "1.79", "wlogp": "3.86", "mlogp": "1.24", "silicos-it_logp": "3.39", "consensus_logp": "2.6", "esol_logs": "-3.55", "esol_solubility_mg": "0.121", "esol_solubility_mol": "0.00028", "esol_class": "Soluble", "ali_logs": "-4.07", "ali_solubility_mg": "0.0362", "ali_solubility_mol": "0.0000842", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.95", "silicos-it_solubility_mg": "0.0000481", "silicos-it_solubility_mol": "0.000000112", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.65", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.71", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.122", "SASA": "711.179", "FOSA": "234.27", "FISA": "201.96", "PISA": "274.06", "WPSA": "0.877", "volume": "1268.86", "donorHB": "2", "accptHB": "10.45", "dip_2_V": "0.039979", "ACxDN_5_SA": "0.0207803", "glob": "0.797008", "QPpolrz": "41.464", "QPlogPC16": "13.87", "QPlogPoct": "22.96", "QPlogPw": "15.906", "QPlogPo_w": "1.732", "QPlogS": "-4.035", "CIQPlogS": "-4.877", "QPlogHERG": "-6.124", "QPPCaco": "120.408", "QPlogBB": "-2.096", "QPPMDCK": "50.752", "QPlogKp": "-3.412", "IP_eV": "9.553", "EA_eV": "1.292", "metab": "3", "QPlogKhsa": "-0.344", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "74.329", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.0153708" }, { "gkdb_id": "GKA33-37", "pdb_name": "GKA33-37", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (mean of >2 independent assays)= 0.07\u00b10.01 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2013", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Filipski, K. J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. (2013)", "doi": "doi:10.1016\/j.bmcl.2013.06.036", "indexval": "859", "pubchem_id": "54767118", "chembl_id": "CHEMBL2408112", "zinc_id": "ZINC000096273762", "bindingdb id": "BDBM50437902", "iupac name": "5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one", "smiles": "CCc1cnc([nH]c1=O)c1cc(cc(c1)OC(C)C)Oc1ccc(cc1)S(=O)(=O)C", "inchi": "InChI=1S\/C22H24N2O5S\/c1-5-15-13-23-21(24-22(15)25)16-10-18(28-14(2)3)12-19(11-16)29-17-6-8-20(9-7-17)30(4,26)27\/h6-14H,5H2,1-4H3,(H,23,24,25)", "inchi-key": "NAUIDAPUPIGNQX-UHFFFAOYSA-N", "molecularformula": "C22H24N2O5S", "molecularweight": "428.5", "heavyatoms": "30", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.27", "rotatablebonds": "7", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "115.78", "tpsa": "106.7", "ilogp": "3.5", "xlogp3": "3.28", "wlogp": "5.06", "mlogp": "2.25", "silicos-it_logp": "4.52", "consensus_logp": "3.72", "esol_logs": "-4.55", "esol_solubility_mg": "0.0122", "esol_solubility_mol": "0.0000285", "esol_class": "Moderately soluble", "ali_logs": "-5.2", "ali_solubility_mg": "0.00273", "ali_solubility_mol": "0.00000637", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.9", "silicos-it_solubility_mg": "0.00000542", "silicos-it_solubility_mol": "1.26E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.59", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.33", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "2.464", "SASA": "747.39", "FOSA": "354.24", "FISA": "156.79", "PISA": "236.08", "WPSA": "0.266", "volume": "1317.84", "donorHB": "1", "accptHB": "8.75", "dip_2_V": "0.004607", "ACxDN_5_SA": "0.0117074", "glob": "0.777786", "QPpolrz": "44.346", "QPlogPC16": "13.586", "QPlogPoct": "20.816", "QPlogPw": "12.729", "QPlogPo_w": "3.043", "QPlogS": "-5.429", "CIQPlogS": "-5.488", "QPlogHERG": "-6.254", "QPPCaco": "322.861", "QPlogBB": "-1.586", "QPPMDCK": "146.256", "QPlogKp": "-2.906", "IP_eV": "9.361", "EA_eV": "1.2", "metab": "3", "QPlogKhsa": "0.129", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "89.671", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.00198366" }, { "gkdb_id": "GKA33-38", "pdb_name": "GKA33-38", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (see reference for details)= 0.59 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2013", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Filipski, K. J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. (2013)", "doi": "doi:10.1016\/j.bmcl.2013.06.036", "indexval": "860", "pubchem_id": "54766044", "chembl_id": "CHEMBL2408113", "zinc_id": "ZINC000096273769", "bindingdb id": "BDBM50437908", "iupac name": "2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-5-propan-2-yl-1H-pyrimidin-6-one", "smiles": "CC(Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1ncc(c(=O)[nH]1)C(C)C)C", "inchi": "InChI=1S\/C23H26N2O5S\/c1-14(2)21-13-24-22(25-23(21)26)16-10-18(29-15(3)4)12-19(11-16)30-17-6-8-20(9-7-17)31(5,27)28\/h6-15H,1-5H3,(H,24,25,26)", "inchi-key": "IIRZQDPTTCHBRH-UHFFFAOYSA-N", "molecularformula": "C23H26N2O5S", "molecularweight": "442.53", "heavyatoms": "31", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.3", "rotatablebonds": "7", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "120.59", "tpsa": "106.7", "ilogp": "3.68", "xlogp3": "3.61", "wlogp": "5.62", "mlogp": "2.46", "silicos-it_logp": "4.75", "consensus_logp": "4.03", "esol_logs": "-4.83", "esol_solubility_mg": "0.00661", "esol_solubility_mol": "0.0000149", "esol_class": "Moderately soluble", "ali_logs": "-5.54", "ali_solubility_mg": "0.00128", "ali_solubility_mol": "0.00000289", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.92", "silicos-it_solubility_mg": "0.00000537", "silicos-it_solubility_mol": "1.21E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.44", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.44", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.622", "SASA": "770.678", "FOSA": "388.89", "FISA": "158.52", "PISA": "222.99", "WPSA": "0.266", "volume": "1366.39", "donorHB": "1", "accptHB": "8.75", "dip_2_V": "0.015635", "ACxDN_5_SA": "0.0113536", "glob": "0.772695", "QPpolrz": "46.164", "QPlogPC16": "13.996", "QPlogPoct": "21.58", "QPlogPw": "12.708", "QPlogPo_w": "3.317", "QPlogS": "-5.835", "CIQPlogS": "-5.77", "QPlogHERG": "-6.273", "QPPCaco": "310.911", "QPlogBB": "-1.628", "QPPMDCK": "140.413", "QPlogKp": "-2.983", "IP_eV": "9.352", "EA_eV": "1.217", "metab": "3", "QPlogKhsa": "0.255", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "90.98", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.00067231" }, { "gkdb_id": "GKA33-39", "pdb_name": "GKA33-39", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (mean of >2 independent assays)= 0.94\u00b10.19 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2013", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Filipski, K. J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. (2013)", "doi": "doi:10.1016\/j.bmcl.2013.06.036", "indexval": "861", "pubchem_id": "54767120", "chembl_id": "CHEMBL2408114", "zinc_id": "ZINC000096273776", "bindingdb id": "BDBM50437915", "iupac name": "5-methoxy-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one", "smiles": "COc1cnc([nH]c1=O)c1cc(cc(c1)OC(C)C)Oc1ccc(cc1)S(=O)(=O)C", "inchi": "InChI=1S\/C21H22N2O6S\/c1-13(2)28-16-9-14(20-22-12-19(27-3)21(24)23-20)10-17(11-16)29-15-5-7-18(8-6-15)30(4,25)26\/h5-13H,1-4H3,(H,22,23,24)", "inchi-key": "RJQDHSHCSRWNGF-UHFFFAOYSA-N", "molecularformula": "C21H22N2O6S", "molecularweight": "430.47", "heavyatoms": "30", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.24", "rotatablebonds": "7", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "112.5", "tpsa": "115.9", "ilogp": "3.22", "xlogp3": "2.65", "wlogp": "4.51", "mlogp": "1.51", "silicos-it_logp": "3.67", "consensus_logp": "3.11", "esol_logs": "-4.16", "esol_solubility_mg": "0.0298", "esol_solubility_mol": "0.0000691", "esol_class": "Moderately soluble", "ali_logs": "-4.74", "ali_solubility_mg": "0.0079", "ali_solubility_mol": "0.0000184", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.23", "silicos-it_solubility_mg": "0.0000252", "silicos-it_solubility_mol": "5.86E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.04", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.31", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "2.281", "SASA": "731.333", "FOSA": "327.82", "FISA": "167.29", "PISA": "235.95", "WPSA": "0.267", "volume": "1281.03", "donorHB": "1", "accptHB": "9.5", "dip_2_V": "0.004061", "ACxDN_5_SA": "0.01299", "glob": "0.779993", "QPpolrz": "42.872", "QPlogPC16": "13.296", "QPlogPoct": "20.749", "QPlogPw": "13.5", "QPlogPo_w": "2.422", "QPlogS": "-4.86", "CIQPlogS": "-5.223", "QPlogHERG": "-6.217", "QPPCaco": "256.718", "QPlogBB": "-1.691", "QPPMDCK": "114.158", "QPlogKp": "-3.099", "IP_eV": "9.136", "EA_eV": "1.168", "metab": "3", "QPlogKhsa": "-0.123", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "84.251", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.00472366" }, { "gkdb_id": "GKA33-4", "pdb_name": "GKA33-4", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (mean of >2 independent assays)= 0.74\u00b10.33 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2013", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Filipski, K. J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. (2013)", "doi": "doi:10.1016\/j.bmcl.2013.06.036", "indexval": "851", "pubchem_id": "71813336", "chembl_id": "CHEMBL2408133", "zinc_id": "ZINC000096273774", "bindingdb id": "BDBM50437913", "iupac name": "6-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyridin-2-one", "smiles": "CC(Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1cccc(=O)[nH]1)C", "inchi": "InChI=1S\/C21H21NO5S\/c1-14(2)26-17-11-15(20-5-4-6-21(23)22-20)12-18(13-17)27-16-7-9-19(10-8-16)28(3,24)25\/h4-14H,1-3H3,(H,22,23)", "inchi-key": "OQYYUJDLDQVJBY-UHFFFAOYSA-N", "molecularformula": "C21H21NO5S", "molecularweight": "399.46", "heavyatoms": "28", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.19", "rotatablebonds": "6", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "108.21", "tpsa": "93.84", "ilogp": "3.24", "xlogp3": "3.38", "wlogp": "5.11", "mlogp": "2.56", "silicos-it_logp": "4.16", "consensus_logp": "3.69", "esol_logs": "-4.53", "esol_solubility_mg": "0.0119", "esol_solubility_mol": "0.0000298", "esol_class": "Moderately soluble", "ali_logs": "-5.03", "ali_solubility_mg": "0.00373", "ali_solubility_mol": "0.00000935", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.5", "silicos-it_solubility_mg": "0.0000125", "silicos-it_solubility_mol": "3.13E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.34", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.11", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.485", "SASA": "675.605", "FOSA": "234.68", "FISA": "144.49", "PISA": "296.15", "WPSA": "0.266", "volume": "1201.10", "donorHB": "1", "accptHB": "7.75", "dip_2_V": "0.016746", "ACxDN_5_SA": "0.0114712", "glob": "0.808835", "QPpolrz": "40.89", "QPlogPC16": "12.723", "QPlogPoct": "19.407", "QPlogPw": "12.117", "QPlogPo_w": "2.914", "QPlogS": "-4.731", "CIQPlogS": "-5.31", "QPlogHERG": "-6.038", "QPPCaco": "422.36", "QPlogBB": "-1.27", "QPPMDCK": "195.531", "QPlogKp": "-2.563", "IP_eV": "9.085", "EA_eV": "1.052", "metab": "1", "QPlogKhsa": "0.09", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "91", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.02027150" }, { "gkdb_id": "GKA33-40", "pdb_name": "GKA33-40", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (see reference for details)= 7.5 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2013", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Filipski, K. J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. (2013)", "doi": "doi:10.1016\/j.bmcl.2013.06.036", "indexval": "862", "pubchem_id": "54767119", "chembl_id": "CHEMBL2408115", "zinc_id": "ZINC000096273766", "bindingdb id": "BDBM50437906", "iupac name": "5-chloro-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one", "smiles": "CC(Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1ncc(c(=O)[nH]1)Cl)C", "inchi": "InChI=1S\/C20H19ClN2O5S\/c1-12(2)27-15-8-13(19-22-11-18(21)20(24)23-19)9-16(10-15)28-14-4-6-17(7-5-14)29(3,25)26\/h4-12H,1-3H3,(H,22,23,24)", "inchi-key": "ZWCYAHOOGVDPET-UHFFFAOYSA-N", "molecularformula": "C20H19ClN2O5S", "molecularweight": "434.89", "heavyatoms": "29", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.2", "rotatablebonds": "6", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "111.02", "tpsa": "106.7", "ilogp": "3.13", "xlogp3": "3.31", "wlogp": "5.15", "mlogp": "2.3", "silicos-it_logp": "4.24", "consensus_logp": "3.63", "esol_logs": "-4.68", "esol_solubility_mg": "0.00898", "esol_solubility_mol": "0.0000207", "esol_class": "Moderately soluble", "ali_logs": "-5.23", "ali_solubility_mg": "0.00258", "ali_solubility_mol": "0.00000592", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.72", "silicos-it_solubility_mg": "0.00000836", "silicos-it_solubility_mol": "1.92E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.6", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.04", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.307", "SASA": "706.062", "FOSA": "237.26", "FISA": "155.74", "PISA": "242.65", "WPSA": "70.4", "volume": "1248.83", "donorHB": "1", "accptHB": "8.75", "dip_2_V": "0.055263", "ACxDN_5_SA": "0.0123927", "glob": "0.794312", "QPpolrz": "42.289", "QPlogPC16": "13.402", "QPlogPoct": "21.234", "QPlogPw": "12.913", "QPlogPo_w": "2.906", "QPlogS": "-5.183", "CIQPlogS": "-5.617", "QPlogHERG": "-6.017", "QPPCaco": "330.385", "QPlogBB": "-1.271", "QPPMDCK": "363.18", "QPlogKp": "-2.959", "IP_eV": "9.34", "EA_eV": "1.348", "metab": "2", "QPlogKhsa": "0.001", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "89.046", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.00313790" }, { "gkdb_id": "GKA33-41", "pdb_name": "GKA33-41", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (see reference for details)= 9.2 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2013", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Filipski, K. J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. (2013)", "doi": "doi:10.1016\/j.bmcl.2013.06.036", "indexval": "863", "pubchem_id": "67996937", "chembl_id": "CHEMBL2408116", "zinc_id": "ZINC000002384643", "bindingdb id": "BDBM50437905", "iupac name": "2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-6-oxo-1H-pyrimidine-5-carbonitrile", "smiles": "N#Cc1cnc([nH]c1=O)c1cc(cc(c1)OC(C)C)Oc1ccc(cc1)S(=O)(=O)C", "inchi": "InChI=1S\/C21H19N3O5S\/c1-13(2)28-17-8-14(20-23-12-15(11-22)21(25)24-20)9-18(10-17)29-16-4-6-19(7-5-16)30(3,26)27\/h4-10,12-13H,1-3H3,(H,23,24,25)", "inchi-key": "LJHSJTDHRCMURF-UHFFFAOYSA-N", "molecularformula": "C21H19N3O5S", "molecularweight": "425.46", "heavyatoms": "30", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.19", "rotatablebonds": "6", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "110.72", "tpsa": "130.5", "ilogp": "2.76", "xlogp3": "2.4", "wlogp": "4.37", "mlogp": "1.17", "silicos-it_logp": "3.65", "consensus_logp": "2.87", "esol_logs": "-4.04", "esol_solubility_mg": "0.039", "esol_solubility_mol": "0.0000917", "esol_class": "Moderately soluble", "ali_logs": "-4.78", "ali_solubility_mg": "0.00702", "ali_solubility_mol": "0.0000165", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.2", "silicos-it_solubility_mg": "0.0000272", "silicos-it_solubility_mol": "6.38E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.19", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.15", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.94", "SASA": "736.831", "FOSA": "237.26", "FISA": "235.23", "PISA": "264.06", "WPSA": "0.267", "volume": "1277.03", "donorHB": "1", "accptHB": "10.25", "dip_2_V": "0.037718", "ACxDN_5_SA": "0.0139109", "glob": "0.772558", "QPpolrz": "42.98", "QPlogPC16": "13.964", "QPlogPoct": "22.001", "QPlogPw": "14.905", "QPlogPo_w": "1.634", "QPlogS": "-5.664", "CIQPlogS": "-5.818", "QPlogHERG": "-6.472", "QPPCaco": "58.235", "QPlogBB": "-2.485", "QPPMDCK": "22.968", "QPlogKp": "-4.253", "IP_eV": "9.877", "EA_eV": "1.742", "metab": "2", "QPlogKhsa": "-0.295", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "68.107", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "5.15864E-0" }, { "gkdb_id": "GKA33-42", "pdb_name": "GKA33-42", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (mean of >2 independent assays)= 1.4\u00b10.5 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2013", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Filipski, K. J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. (2013)", "doi": "doi:10.1016\/j.bmcl.2013.06.036", "indexval": "864", "pubchem_id": "54767784", "chembl_id": "CHEMBL2408117", "zinc_id": "ZINC000096273772", "bindingdb id": "BDBM50437911", "iupac name": "N-methyl-4-[3-(6-oxo-1H-pyrimidin-2-yl)-5-propan-2-yloxyphenoxy]benzenesulfonamide", "smiles": "CNS(=O)(=O)c1ccc(cc1)Oc1cc(OC(C)C)cc(c1)c1nccc(=O)[nH]1", "inchi": "InChI=1S\/C20H21N3O5S\/c1-13(2)27-16-10-14(20-22-9-8-19(24)23-20)11-17(12-16)28-15-4-6-18(7-5-15)29(25,26)21-3\/h4-13,21H,1-3H3,(H,22,23,24)", "inchi-key": "RTBMBBCTVRBGOW-UHFFFAOYSA-N", "molecularformula": "C20H21N3O5S", "molecularweight": "415.46", "heavyatoms": "29", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.2", "rotatablebonds": "7", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "108.81", "tpsa": "118.7", "ilogp": "2.92", "xlogp3": "2.2", "wlogp": "4.01", "mlogp": "1.02", "silicos-it_logp": "2.82", "consensus_logp": "2.59", "esol_logs": "-3.8", "esol_solubility_mg": "0.066", "esol_solubility_mol": "0.000159", "esol_class": "Soluble", "ali_logs": "-4.33", "ali_solubility_mg": "0.0195", "ali_solubility_mol": "0.000047", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.17", "silicos-it_solubility_mg": "0.0000281", "silicos-it_solubility_mol": "6.76E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.27", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.13", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.54", "SASA": "697.318", "FOSA": "219.05", "FISA": "195.89", "PISA": "280.37", "WPSA": "1.989", "volume": "1223.12", "donorHB": "2", "accptHB": "9.25", "dip_2_V": "0.074412", "ACxDN_5_SA": "0.0187597", "glob": "0.793198", "QPpolrz": "40.978", "QPlogPC16": "13.451", "QPlogPoct": "22.637", "QPlogPw": "15.134", "QPlogPo_w": "1.983", "QPlogS": "-4.529", "CIQPlogS": "-5.045", "QPlogHERG": "-6.215", "QPPCaco": "137.466", "QPlogBB": "-1.929", "QPPMDCK": "59.394", "QPlogKp": "-3.47", "IP_eV": "9.646", "EA_eV": "1.37", "metab": "2", "QPlogKhsa": "-0.159", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "76.823", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.00416119" }, { "gkdb_id": "GKA33-43", "pdb_name": "GKA33-43", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (mean of >2 independent assays)= 0.23\u00b10.08 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2013", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Filipski, K. J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. (2013)", "doi": "doi:10.1016\/j.bmcl.2013.06.036", "indexval": "865", "pubchem_id": "54767786", "chembl_id": "CHEMBL2408118", "zinc_id": "ZINC000096273782", "bindingdb id": "BDBM50437920", "iupac name": "3-fluoro-N,N-dimethyl-5-[3-(6-oxo-1H-pyrimidin-2-yl)-5-propan-2-yloxyphenoxy]pyridine-2-carboxamide", "smiles": "CC(Oc1cc(Oc2cnc(c(c2)F)C(=O)N(C)C)cc(c1)c1nccc(=O)[nH]1)C", "inchi": "InChI=1S\/C21H21FN4O4\/c1-12(2)29-14-7-13(20-23-6-5-18(27)25-20)8-15(9-14)30-16-10-17(22)19(24-11-16)21(28)26(3)4\/h5-12H,1-4H3,(H,23,25,27)", "inchi-key": "XXRSPMIUQRJYFO-UHFFFAOYSA-N", "molecularformula": "C21H21FN4O4", "molecularweight": "412.41", "heavyatoms": "30", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.24", "rotatablebonds": "7", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "108.57", "tpsa": "97.41", "ilogp": "3.2", "xlogp3": "2.06", "wlogp": "3.67", "mlogp": "1.02", "silicos-it_logp": "3.73", "consensus_logp": "2.74", "esol_logs": "-3.68", "esol_solubility_mg": "0.0868", "esol_solubility_mol": "0.00021", "esol_class": "Soluble", "ali_logs": "-3.73", "ali_solubility_mg": "0.076", "ali_solubility_mol": "0.000184", "ali_class": "Soluble", "silicos-it_logsw": "-6.78", "silicos-it_solubility_mg": "0.0000692", "silicos-it_solubility_mol": "0.000000168", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.35", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.31", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.904", "SASA": "698.429", "FOSA": "289.37", "FISA": "147.30", "PISA": "225.48", "WPSA": "36.266", "volume": "1243.11", "donorHB": "1", "accptHB": "8.75", "dip_2_V": "0.028038", "ACxDN_5_SA": "0.0125281", "glob": "0.800542", "QPpolrz": "41.896", "QPlogPC16": "12.421", "QPlogPoct": "20.509", "QPlogPw": "12.708", "QPlogPo_w": "2.783", "QPlogS": "-4.903", "CIQPlogS": "-5.166", "QPlogHERG": "-5.835", "QPPCaco": "397.187", "QPlogBB": "-1.242", "QPPMDCK": "288.123", "QPlogKp": "-2.864", "IP_eV": "9.528", "EA_eV": "1.313", "metab": "3", "QPlogKhsa": "-0.01", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "89.756", "SAfluorine": "36.266", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.00705370" }, { "gkdb_id": "GKA33-44", "pdb_name": "GKA33-44", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (mean of >2 independent assays)= 0.5\u00b10.11 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2013", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Filipski, K. J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. 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J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. 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J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. 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J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. 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J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. 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J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. (2013)", "doi": "doi:10.1016\/j.bmcl.2013.06.036", "indexval": "871", "pubchem_id": "67996575", "chembl_id": "CHEMBL2408125", "zinc_id": "ZINC000096273780", "bindingdb id": "BDBM50437918", "iupac name": "N,N-dimethyl-5-[3-(oxolan-3-yloxy)-5-(6-oxo-1H-pyrimidin-2-yl)phenoxy]pyrimidine-2-carboxamide", "smiles": "O=c1ccnc([nH]1)c1cc(Oc2cnc(nc2)C(=O)N(C)C)cc(c1)OC1CCOC1", "inchi": "InChI=1S\/C21H21N5O5\/c1-26(2)21(28)20-23-10-17(11-24-20)31-16-8-13(19-22-5-3-18(27)25-19)7-15(9-16)30-14-4-6-29-12-14\/h3,5,7-11,14H,4,6,12H2,1-2H3,(H,22,25,27)", "inchi-key": "HEKNCWVZFPPEJC-UHFFFAOYSA-N", "molecularformula": "C21H21N5O5", "molecularweight": "423.42", "heavyatoms": "31", "aromaticheavyatoms": "18", "stereocentres": "1", "fractioncsp3": "0.29", "rotatablebonds": "7", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "110.18", "tpsa": "119.5", "ilogp": "2.98", "xlogp3": "0.56", "wlogp": "1.89", "mlogp": "-0.23", "silicos-it_logp": "2.4", "consensus_logp": "1.52", "esol_logs": "-2.79", "esol_solubility_mg": "0.694", "esol_solubility_mol": "0.00164", "esol_class": "Soluble", "ali_logs": "-2.64", "ali_solubility_mg": "0.965", "ali_solubility_mol": "0.00228", "ali_class": "Soluble", "silicos-it_logsw": "-5.91", "silicos-it_solubility_mg": "0.000521", "silicos-it_solubility_mol": "0.00000123", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.49", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.86", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "Yes", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.283", "SASA": "713.357", "FOSA": "301.78", "FISA": "171.76", "PISA": "239.81", "WPSA": "0", "volume": "1259.81", "donorHB": "1", "accptHB": "11.45", "dip_2_V": "0.014560", "ACxDN_5_SA": "0.0160509", "glob": "0.790793", "QPpolrz": "42.702", "QPlogPC16": "13.113", "QPlogPoct": "21.99", "QPlogPw": "15.655", "QPlogPo_w": "1.442", "QPlogS": "-3.966", "CIQPlogS": "-4.331", "QPlogHERG": "-6.061", "QPPCaco": "232.833", "QPlogBB": "-1.629", "QPPMDCK": "102.376", "QPlogKp": "-3.264", "IP_eV": "9.458", "EA_eV": "1.367", "metab": "4", "QPlogKhsa": "-0.531", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "77.755", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "0", "in34": "0", "in56": "23", "noncon": "4", "Jm": "0.02490726" }, { "gkdb_id": "GKA33-50", "pdb_name": "GKA33-50", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (see reference for details)= 3.8 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2013", "companyinstitution": "Pfizer Global Research & Development (USA)", "primaryreference": "Filipski, K. J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. 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J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. 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J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. 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J. et al. Pyrimidone-based series of glucokinase activators with alternative donor-acceptor motif. Bioorganic Med. Chem. Lett. 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J. et al. Identification of a new class of glucokinase activators through structure-based design. J. Med. Chem. 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Discovery of a novel phenylethyl benzamide glucokinase activator for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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Discovery of a novel phenylethyl benzamide glucokinase activator for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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Discovery of a novel phenylethyl benzamide glucokinase activator for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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Discovery of a novel phenylethyl benzamide glucokinase activator for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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Discovery of a novel phenylethyl benzamide glucokinase activator for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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Discovery of a novel phenylethyl benzamide glucokinase activator for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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Discovery of a novel phenylethyl benzamide glucokinase activator for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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Discovery of a novel phenylethyl benzamide glucokinase activator for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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Discovery of a novel phenylethyl benzamide glucokinase activator for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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Discovery of a novel phenylethyl benzamide glucokinase activator for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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Discovery of a novel phenylethyl benzamide glucokinase activator for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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Discovery of a novel phenylethyl benzamide glucokinase activator for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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Discovery of a novel phenylethyl benzamide glucokinase activator for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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Discovery of a novel phenylethyl benzamide glucokinase activator for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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Discovery of a novel phenylethyl benzamide glucokinase activator for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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Discovery of a novel phenylethyl benzamide glucokinase activator for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. 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Discovery of a novel phenylethyl benzamide glucokinase activator for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. Lett. (2013)", "doi": "doi:10.1016\/j.bmcl.2012.11.018", "indexval": "921", "pubchem_id": "71540507", "chembl_id": "CHEMBL2314794", "zinc_id": "", "bindingdb id": "BDBM50424380", "iupac name": "3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2-nitrophenyl)ethenyl]benzamide", "smiles": "COC[C@@H](Oc1cc(\/C=C\/c2ccccc2[N+](=O)[O-])cc(c1)C(=O)Nc1ccn(n1)C)C", "inchi": "InChI=1S\/C23H24N4O5\/c1-16(15-31-3)32-20-13-17(8-9-18-6-4-5-7-21(18)27(29)30)12-19(14-20)23(28)24-22-10-11-26(2)25-22\/h4-14,16H,15H2,1-3H3,(H,24,25,28)\/b9-8+\/t16-\/m0\/s1", "inchi-key": "KXQZMOPANWQHEO-FDMDGMSGSA-N", "molecularformula": "C23H24N4O5", "molecularweight": "436.46", "heavyatoms": "32", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.22", "rotatablebonds": "10", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "123.89", "tpsa": "111.2", "ilogp": "2.89", "xlogp3": "3.76", "wlogp": "3.76", "mlogp": "1.95", "silicos-it_logp": "1.67", "consensus_logp": "2.81", "esol_logs": "-4.65", "esol_solubility_mg": "0.00982", "esol_solubility_mol": "0.0000225", "esol_class": "Moderately soluble", "ali_logs": "-5.79", "ali_solubility_mg": "0.000711", "ali_solubility_mol": "0.00000163", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.9", "silicos-it_solubility_mg": "0.000551", "silicos-it_solubility_mol": "0.00000126", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.29", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "3", "leadlikeness_violations": "3", "synthetic_accessibility": "3.93", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "1", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "11.823", "SASA": "834.338", "FOSA": "312.51", "FISA": "164.10", "PISA": "357.72", "WPSA": "0", "volume": "1460.63", "donorHB": "2", "accptHB": "8.7", "dip_2_V": "0.095694", "ACxDN_5_SA": "0.0147466", "glob": "0.746193", "QPpolrz": "48.654", "QPlogPC16": "16.295", "QPlogPoct": "24.975", "QPlogPw": "14.349", "QPlogPo_w": "4.441", "QPlogS": "-6.353", "CIQPlogS": "-6.179", "QPlogHERG": "-5.537", "QPPCaco": "69.711", "QPlogBB": "-2.064", "QPPMDCK": "35.362", "QPlogKp": "-2.228", "IP_eV": "9.093", "EA_eV": "0.807", "metab": "4", "QPlogKhsa": "0.173", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "85.938", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.00121556" }, { "gkdb_id": "GKA36-1", "pdb_name": "GKA36-1", "ec50_2.5": "", "ec50_5": "0.12", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Du, X. et al. C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. (2014)", "doi": "doi:10.1021\/ml500341w", "indexval": "922", "pubchem_id": "118722859", "chembl_id": "CHEMBL3358425", "zinc_id": "ZINC000299819656", "bindingdb id": "BDBM50041565", "iupac name": "1-[3-(2-ethylpyridin-3-yl)oxy-5-(2-methylpropyl)pyridin-2-yl]-3-methylurea", "smiles": "CNC(=O)Nc1ncc(cc1Oc1cccnc1CC)CC(C)C", "inchi": "InChI=1S\/C18H24N4O2\/c1-5-14-15(7-6-8-20-14)24-16-10-13(9-12(2)3)11-21-17(16)22-18(23)19-4\/h6-8,10-12H,5,9H2,1-4H3,(H2,19,21,22,23)", "inchi-key": "BALRZLCXFDPYFL-UHFFFAOYSA-N", "molecularformula": "C18H24N4O2", "molecularweight": "328.41", "heavyatoms": "24", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.39", "rotatablebonds": "8", "h-bondacceptors": "4", "h-bonddonors": "2", "molarrefractivity": "95.21", "tpsa": "76.14", "ilogp": "2.77", "xlogp3": "3.07", "wlogp": "3.59", "mlogp": "1.98", "silicos-it_logp": "3.12", "consensus_logp": "2.91", "esol_logs": "-3.65", "esol_solubility_mg": "0.0731", "esol_solubility_mol": "0.000223", "esol_class": "Soluble", "ali_logs": "-4.34", "ali_solubility_mg": "0.0152", "ali_solubility_mol": "0.0000461", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.34", "silicos-it_solubility_mg": "0.000149", "silicos-it_solubility_mol": "0.000000453", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.12", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.39", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-1", "dipole": "5.295", "SASA": "657.034", "FOSA": "401.31", "FISA": "95.254", "PISA": "160.47", "WPSA": "0", "volume": "1133.90", "donorHB": "2", "accptHB": "4.5", "dip_2_V": "0.024727", "ACxDN_5_SA": "0.0096859", "glob": "0.800375", "QPpolrz": "36.905", "QPlogPC16": "11.003", "QPlogPoct": "17.302", "QPlogPw": "10.992", "QPlogPo_w": "3.234", "QPlogS": "-4.644", "CIQPlogS": "-4.102", "QPlogHERG": "-4.153", "QPPCaco": "770.349", "QPlogBB": "-0.789", "QPPMDCK": "622.936", "QPlogKp": "-2.134", "IP_eV": "8.947", "EA_eV": "0.486", "metab": "4", "QPlogKhsa": "0.18", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "25.869", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "0", "Jm": "0.05481942" }, { "gkdb_id": "GKA36-10", "pdb_name": "GKA36-10", "ec50_2.5": "", "ec50_5": "0.46", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Du, X. et al. C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. (2014)", "doi": "doi:10.1021\/ml500341w", "indexval": "931", "pubchem_id": "118722868", "chembl_id": "CHEMBL3358434", "zinc_id": "ZINC000299826356", "bindingdb id": "BDBM50041608", "iupac name": "1-[3-(2-ethylpyrazol-3-yl)oxy-5-(4-methoxybutyl)pyridin-2-yl]-3-methylurea", "smiles": "COCCCCc1cnc(c(c1)Oc1ccnn1CC)NC(=O)NC", "inchi": "InChI=1S\/C17H25N5O3\/c1-4-22-15(8-9-20-22)25-14-11-13(7-5-6-10-24-3)12-19-16(14)21-17(23)18-2\/h8-9,11-12H,4-7,10H2,1-3H3,(H2,18,19,21,23)", "inchi-key": "FWITYVKBJMMBMI-UHFFFAOYSA-N", "molecularformula": "C17H25N5O3", "molecularweight": "347.41", "heavyatoms": "25", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.47", "rotatablebonds": "11", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "95.39", "tpsa": "90.3", "ilogp": "2.45", "xlogp3": "1.49", "wlogp": "2.62", "mlogp": "1.01", "silicos-it_logp": "1.7", "consensus_logp": "1.85", "esol_logs": "-2.53", "esol_solubility_mg": "1.02", "esol_solubility_mol": "0.00294", "esol_class": "Soluble", "ali_logs": "-2.99", "ali_solubility_mg": "0.353", "ali_solubility_mol": "0.00101", "ali_class": "Soluble", "silicos-it_logsw": "-5.24", "silicos-it_solubility_mg": "0.00202", "silicos-it_solubility_mol": "0.00000581", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.36", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.56", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "5.968", "SASA": "674.249", "FOSA": "441.05", "FISA": "107.28", "PISA": "125.91", "WPSA": "0", "volume": "1180.83", "donorHB": "2", "accptHB": "6.2", "dip_2_V": "0.030157", "ACxDN_5_SA": "0.0130043", "glob": "0.801317", "QPpolrz": "36.527", "QPlogPC16": "11.3", "QPlogPoct": "18.081", "QPlogPw": "11.945", "QPlogPo_w": "2.73", "QPlogS": "-3.9", "CIQPlogS": "-3.801", "QPlogHERG": "-3.973", "QPPCaco": "584.832", "QPlogBB": "-1.093", "QPPMDCK": "468.965", "QPlogKp": "-2.189", "IP_eV": "8.961", "EA_eV": "0.365", "metab": "3", "QPlogKhsa": "-0.122", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "92.456", "SAfluorine": "0", "SAamideO": "26.57", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "11", "noncon": "0", "Jm": "0.28298785" }, { "gkdb_id": "GKA36-11", "pdb_name": "GKA36-11", "ec50_2.5": "", "ec50_5": "0.37", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Du, X. et al. C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. 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C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. (2014)", "doi": "doi:10.1021\/ml500341w", "indexval": "933", "pubchem_id": "71603584", "chembl_id": "CHEMBL3358436", "zinc_id": "ZINC000206929825", "bindingdb id": "BDBM50041610", "iupac name": "1-[3-(2-ethylpyrazol-3-yl)oxy-5-(oxan-4-ylmethyl)pyridin-2-yl]-3-methylurea", "smiles": "CNC(=O)Nc1ncc(cc1Oc1ccnn1CC)CC1CCOCC1", "inchi": "InChI=1S\/C18H25N5O3\/c1-3-23-16(4-7-21-23)26-15-11-14(10-13-5-8-25-9-6-13)12-20-17(15)22-18(24)19-2\/h4,7,11-13H,3,5-6,8-10H2,1-2H3,(H2,19,20,22,24)", "inchi-key": "NLQRZZOZBUYIOK-UHFFFAOYSA-N", "molecularformula": "C18H25N5O3", "molecularweight": "359.42", "heavyatoms": "26", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.5", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "98.08", "tpsa": "90.3", "ilogp": "2.51", "xlogp3": "1.52", "wlogp": "2.62", "mlogp": "1.25", "silicos-it_logp": "1.55", "consensus_logp": "1.89", "esol_logs": "-2.81", "esol_solubility_mg": "0.555", "esol_solubility_mol": "0.00154", "esol_class": "Soluble", "ali_logs": "-3.02", "ali_solubility_mg": "0.339", "ali_solubility_mol": "0.000944", "ali_class": "Soluble", "silicos-it_logsw": "-4.78", "silicos-it_solubility_mg": "0.00592", "silicos-it_solubility_mol": "0.0000165", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.41", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.61", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-1", "dipole": "4.898", "SASA": "674.971", "FOSA": "442.25", "FISA": "111.71", "PISA": "121.00", "WPSA": "0", "volume": "1182.77", "donorHB": "2", "accptHB": "6.2", "dip_2_V": "0.020285", "ACxDN_5_SA": "0.0129904", "glob": "0.801335", "QPpolrz": "38.484", "QPlogPC16": "11.316", "QPlogPoct": "18.746", "QPlogPw": "12.605", "QPlogPo_w": "2.712", "QPlogS": "-4.401", "CIQPlogS": "-4.071", "QPlogHERG": "-3.949", "QPPCaco": "530.943", "QPlogBB": "-0.958", "QPPMDCK": "422.438", "QPlogKp": "-2.576", "IP_eV": "9.06", "EA_eV": "0.497", "metab": "3", "QPlogKhsa": "0.01", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "91.595", "SAfluorine": "0", "SAamideO": "26.57", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "5", "Jm": "0.03792389" }, { "gkdb_id": "GKA36-13", "pdb_name": "GKA36-13", "ec50_2.5": "", "ec50_5": "16.8", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Du, X. et al. C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. (2014)", "doi": "doi:10.1021\/ml500341w", "indexval": "934", "pubchem_id": "118722870", "chembl_id": "CHEMBL3358437", "zinc_id": "ZINC000299837999", "bindingdb id": "BDBM50041612", "iupac name": "1-[3-(2-ethylpyrazol-3-yl)oxy-5-[hydroxy(oxan-4-yl)methyl]pyridin-2-yl]-3-methylurea", "smiles": "CNC(=O)Nc1ncc(cc1Oc1ccnn1CC)C(C1CCOCC1)O", "inchi": "InChI=1S\/C18H25N5O4\/c1-3-23-15(4-7-21-23)27-14-10-13(11-20-17(14)22-18(25)19-2)16(24)12-5-8-26-9-6-12\/h4,7,10-12,16,24H,3,5-6,8-9H2,1-2H3,(H2,19,20,22,25)", "inchi-key": "PWILAOBHMITSNB-UHFFFAOYSA-N", "molecularformula": "C18H25N5O4", "molecularweight": "375.42", "heavyatoms": "27", "aromaticheavyatoms": "11", "stereocentres": "1", "fractioncsp3": "0.5", "rotatablebonds": "8", "h-bondacceptors": "6", "h-bonddonors": "3", "molarrefractivity": "99.24", "tpsa": "110.5", "ilogp": "2.41", "xlogp3": "0.41", "wlogp": "1.79", "mlogp": "0.47", "silicos-it_logp": "0.78", "consensus_logp": "1.17", "esol_logs": "-2.2", "esol_solubility_mg": "2.37", "esol_solubility_mol": "0.00632", "esol_class": "Soluble", "ali_logs": "-2.3", "ali_solubility_mg": "1.89", "ali_solubility_mol": "0.00504", "ali_class": "Soluble", "silicos-it_logsw": "-3.84", "silicos-it_solubility_mg": "0.0543", "silicos-it_solubility_mol": "0.000145", "silicos-it_class": "Soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-8.3", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.14", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "8.003", "SASA": "670.867", "FOSA": "413.73", "FISA": "135.37", "PISA": "121.75", "WPSA": "0", "volume": "1197.51", "donorHB": "3", "accptHB": "7.9", "dip_2_V": "0.053488", "ACxDN_5_SA": "0.0203963", "glob": "0.812923", "QPpolrz": "38.439", "QPlogPC16": "11.843", "QPlogPoct": "21.694", "QPlogPw": "15.68", "QPlogPo_w": "1.846", "QPlogS": "-3.609", "CIQPlogS": "-3.712", "QPlogHERG": "-3.765", "QPPCaco": "316.7", "QPlogBB": "-1.224", "QPPMDCK": "241.664", "QPlogKp": "-2.913", "IP_eV": "9.241", "EA_eV": "0.615", "metab": "3", "QPlogKhsa": "-0.307", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "82.508", "SAfluorine": "0", "SAamideO": "26.57", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "5", "Jm": "0.11281261" }, { "gkdb_id": "GKA36-14", "pdb_name": "GKA36-14", "ec50_2.5": "", "ec50_5": "7.98", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Du, X. et al. C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. (2014)", "doi": "doi:10.1021\/ml500341w", "indexval": "935", "pubchem_id": "118722871", "chembl_id": "CHEMBL3358438", "zinc_id": "ZINC000299824912", "bindingdb id": "BDBM50041613", "iupac name": "1-[3-(2-ethylpyrazol-3-yl)oxy-5-(morpholin-4-ylmethyl)pyridin-2-yl]-3-methylurea", "smiles": "CNC(=O)Nc1ncc(cc1Oc1ccnn1CC)CN1CCOCC1", "inchi": "InChI=1S\/C17H24N6O3\/c1-3-23-15(4-5-20-23)26-14-10-13(12-22-6-8-25-9-7-22)11-19-16(14)21-17(24)18-2\/h4-5,10-11H,3,6-9,12H2,1-2H3,(H2,18,19,21,24)", "inchi-key": "FBHHXGVYPKMYLE-UHFFFAOYSA-N", "molecularformula": "C17H24N6O3", "molecularweight": "360.41", "heavyatoms": "26", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.47", "rotatablebonds": "8", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "100.09", "tpsa": "93.54", "ilogp": "2.46", "xlogp3": "0.13", "wlogp": "0.95", "mlogp": "0.23", "silicos-it_logp": "0.44", "consensus_logp": "0.84", "esol_logs": "-1.94", "esol_solubility_mg": "4.12", "esol_solubility_mol": "0.0114", "esol_class": "Very soluble", "ali_logs": "-1.65", "ali_solubility_mg": "8.06", "ali_solubility_mol": "0.0224", "ali_class": "Very soluble", "silicos-it_logsw": "-4.07", "silicos-it_solubility_mg": "0.0306", "silicos-it_solubility_mol": "0.0000849", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-8.41", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.51", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "1", "dipole": "5.077", "SASA": "648.693", "FOSA": "417.56", "FISA": "90.07", "PISA": "141.05", "WPSA": "0", "volume": "1158.56", "donorHB": "2", "accptHB": "8.2", "dip_2_V": "0.022252", "ACxDN_5_SA": "0.0178768", "glob": "0.822378", "QPpolrz": "37.706", "QPlogPC16": "11.059", "QPlogPoct": "19.583", "QPlogPw": "14.501", "QPlogPo_w": "1.443", "QPlogS": "-2.124", "CIQPlogS": "-2.372", "QPlogHERG": "-4.431", "QPPCaco": "212.407", "QPlogBB": "-0.287", "QPPMDCK": "173.613", "QPlogKp": "-4.169", "IP_eV": "9.093", "EA_eV": "0.409", "metab": "4", "QPlogKhsa": "-0.383", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "77.044", "SAfluorine": "0", "SAamideO": "26.57", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "4", "Jm": "0.18331524" }, { "gkdb_id": "GKA36-15", "pdb_name": "GKA36-15", "ec50_2.5": "", "ec50_5": "0.49", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Du, X. et al. C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. 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C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. (2014)", "doi": "doi:10.1021\/ml500341w", "indexval": "937", "pubchem_id": "118722873", "chembl_id": "CHEMBL3358440", "zinc_id": "ZINC000299838735", "bindingdb id": "BDBM50041615", "iupac name": "1-[3-(2-ethylpyrazol-3-yl)oxy-5-[[(2R,4R)-2-(methoxymethyl)oxan-4-yl]methyl]pyridin-2-yl]-3-methylurea", "smiles": "COC[C@@H]1OCC[C@H](C1)Cc1cnc(c(c1)Oc1ccnn1CC)NC(=O)NC", "inchi": "InChI=1S\/C20H29N5O4\/c1-4-25-18(5-7-23-25)29-17-11-15(12-22-19(17)24-20(26)21-2)9-14-6-8-28-16(10-14)13-27-3\/h5,7,11-12,14,16H,4,6,8-10,13H2,1-3H3,(H2,21,22,24,26)\/t14-,16+\/m0\/s1", "inchi-key": "QXNHYYXUTCYDNJ-GOEBONIOSA-N", "molecularformula": "C20H29N5O4", "molecularweight": "403.48", "heavyatoms": "29", "aromaticheavyatoms": "11", "stereocentres": "2", "fractioncsp3": "0.55", "rotatablebonds": "10", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "108.78", "tpsa": "99.53", "ilogp": "2.82", "xlogp3": "1.44", "wlogp": "2.63", "mlogp": "0.93", "silicos-it_logp": "1.59", "consensus_logp": "1.88", "esol_logs": "-2.87", "esol_solubility_mg": "0.545", "esol_solubility_mol": "0.00135", "esol_class": "Soluble", "ali_logs": "-3.14", "ali_solubility_mg": "0.295", "ali_solubility_mol": "0.000732", "ali_class": "Soluble", "silicos-it_logsw": "-5.05", "silicos-it_solubility_mg": "0.0036", "silicos-it_solubility_mol": "0.00000891", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.74", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.62", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "5.268", "SASA": "742.89", "FOSA": "517.84", "FISA": "106.45", "PISA": "118.58", "WPSA": "0", "volume": "1315.31", "donorHB": "2", "accptHB": "7.9", "dip_2_V": "0.021096", "ACxDN_5_SA": "0.015039", "glob": "0.781498", "QPpolrz": "42.481", "QPlogPC16": "12.589", "QPlogPoct": "20.926", "QPlogPw": "13.95", "QPlogPo_w": "2.873", "QPlogS": "-4.677", "CIQPlogS": "-4.299", "QPlogHERG": "-4.259", "QPPCaco": "595.479", "QPlogBB": "-1.081", "QPPMDCK": "478.201", "QPlogKp": "-2.296", "IP_eV": "9.14", "EA_eV": "0.533", "metab": "4", "QPlogKhsa": "-0.056", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "93.431", "SAfluorine": "0", "SAamideO": "26.57", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "5", "Jm": "0.04298734" }, { "gkdb_id": "GKA36-17", "pdb_name": "GKA36-17", "ec50_2.5": "", "ec50_5": "2.76", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Du, X. et al. C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. (2014)", "doi": "doi:10.1021\/ml500341w", "indexval": "938", "pubchem_id": "118722874", "chembl_id": "CHEMBL3358441", "zinc_id": "ZINC000299824916", "bindingdb id": "BDBM50041653", "iupac name": "1-methyl-3-[5-(oxan-4-ylmethyl)-3-(2-propan-2-ylpyrazol-3-yl)oxypyridin-2-yl]urea", "smiles": "CNC(=O)Nc1ncc(cc1Oc1ccnn1C(C)C)CC1CCOCC1", "inchi": "InChI=1S\/C19H27N5O3\/c1-13(2)24-17(4-7-22-24)27-16-11-15(10-14-5-8-26-9-6-14)12-21-18(16)23-19(25)20-3\/h4,7,11-14H,5-6,8-10H2,1-3H3,(H2,20,21,23,25)", "inchi-key": "FBTCWQQXHRRGIV-UHFFFAOYSA-N", "molecularformula": "C19H27N5O3", "molecularweight": "373.45", "heavyatoms": "27", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.53", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "102.89", "tpsa": "90.3", "ilogp": "2.85", "xlogp3": "1.92", "wlogp": "3.18", "mlogp": "1.48", "silicos-it_logp": "1.77", "consensus_logp": "2.24", "esol_logs": "-3.14", "esol_solubility_mg": "0.271", "esol_solubility_mol": "0.000727", "esol_class": "Soluble", "ali_logs": "-3.44", "ali_solubility_mg": "0.136", "ali_solubility_mol": "0.000363", "ali_class": "Soluble", "silicos-it_logsw": "-4.8", "silicos-it_solubility_mg": "0.00586", "silicos-it_solubility_mol": "0.0000157", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.21", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.72", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "0", "dipole": "4.683", "SASA": "636.729", "FOSA": "434.20", "FISA": "73.82", "PISA": "128.70", "WPSA": "0", "volume": "1189.59", "donorHB": "2", "accptHB": "6.2", "dip_2_V": "0.018437", "ACxDN_5_SA": "0.0137706", "glob": "0.852724", "QPpolrz": "38.83", "QPlogPC16": "11.163", "QPlogPoct": "18.871", "QPlogPw": "12.256", "QPlogPo_w": "3.062", "QPlogS": "-3.777", "CIQPlogS": "-4.346", "QPlogHERG": "-3.154", "QPPCaco": "1230.12", "QPlogBB": "-0.475", "QPPMDCK": "1033.11", "QPlogKp": "-1.851", "IP_eV": "9.146", "EA_eV": "0.521", "metab": "3", "QPlogKhsa": "0.064", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "25.869", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "5", "Jm": "0.88003293" }, { "gkdb_id": "GKA36-18", "pdb_name": "GKA36-18", "ec50_2.5": "", "ec50_5": "0.82", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Du, X. et al. C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. (2014)", "doi": "doi:10.1021\/ml500341w", "indexval": "939", "pubchem_id": "118722875", "chembl_id": "CHEMBL3352877", "zinc_id": "ZINC000299832696", "bindingdb id": "BDBM50041655", "iupac name": "1-[3-[2-ethyl-5-(methoxymethyl)pyrazol-3-yl]oxy-5-(oxan-4-ylmethyl)pyridin-2-yl]-3-methylurea", "smiles": "COCc1nn(c(c1)Oc1cc(cnc1NC(=O)NC)CC1CCOCC1)CC", "inchi": "InChI=1S\/C20H29N5O4\/c1-4-25-18(11-16(24-25)13-27-3)29-17-10-15(9-14-5-7-28-8-6-14)12-22-19(17)23-20(26)21-2\/h10-12,14H,4-9,13H2,1-3H3,(H2,21,22,23,26)", "inchi-key": "KFKCBULZNJTIAH-UHFFFAOYSA-N", "molecularformula": "C20H29N5O4", "molecularweight": "403.48", "heavyatoms": "29", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.55", "rotatablebonds": "10", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "108.94", "tpsa": "99.53", "ilogp": "2.86", "xlogp3": "1.21", "wlogp": "2.61", "mlogp": "0.93", "silicos-it_logp": "2.01", "consensus_logp": "1.92", "esol_logs": "-2.72", "esol_solubility_mg": "0.761", "esol_solubility_mol": "0.00189", "esol_class": "Soluble", "ali_logs": "-2.9", "ali_solubility_mg": "0.512", "ali_solubility_mol": "0.00127", "ali_class": "Soluble", "silicos-it_logsw": "-5.28", "silicos-it_solubility_mg": "0.00211", "silicos-it_solubility_mol": "0.00000524", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.9", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.98", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-1", "dipole": "5.913", "SASA": "742.584", "FOSA": "575.90", "FISA": "86.303", "PISA": "80.374", "WPSA": "0", "volume": "1320.34", "donorHB": "2", "accptHB": "7.9", "dip_2_V": "0.026478", "ACxDN_5_SA": "0.0150451", "glob": "0.783810", "QPpolrz": "42.317", "QPlogPC16": "12.216", "QPlogPoct": "20.793", "QPlogPw": "13.552", "QPlogPo_w": "3.001", "QPlogS": "-4.672", "CIQPlogS": "-4.299", "QPlogHERG": "-4.039", "QPPCaco": "924.682", "QPlogBB": "-0.855", "QPPMDCK": "769.476", "QPlogKp": "-2.059", "IP_eV": "9.155", "EA_eV": "0.52", "metab": "5", "QPlogKhsa": "-0.041", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "26.57", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "5", "Jm": "0.07504867" }, { "gkdb_id": "GKA36-19", "pdb_name": "GKA36-19", "ec50_2.5": "", "ec50_5": "0.068", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Du, X. et al. C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. 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C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. (2014)", "doi": "doi:10.1021\/ml500341w", "indexval": "923", "pubchem_id": "118722860", "chembl_id": "CHEMBL3358426", "zinc_id": "ZINC000299818736", "bindingdb id": "BDBM50041566", "iupac name": "1-[5-(2-ethoxyethyl)-3-(2-ethylpyridin-3-yl)oxypyridin-2-yl]-3-methylurea", "smiles": "CCOCCc1cnc(c(c1)Oc1cccnc1CC)NC(=O)NC", "inchi": "InChI=1S\/C18H24N4O3\/c1-4-14-15(7-6-9-20-14)25-16-11-13(8-10-24-5-2)12-21-17(16)22-18(23)19-3\/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H2,19,21,22,23)", "inchi-key": "AKSDQOQLGVSUMM-UHFFFAOYSA-N", "molecularformula": "C18H24N4O3", "molecularweight": "344.41", "heavyatoms": "25", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.39", "rotatablebonds": "10", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "96.3", "tpsa": "85.37", "ilogp": "2.77", "xlogp3": "1.96", "wlogp": "2.97", "mlogp": "1.18", "silicos-it_logp": "2.84", "consensus_logp": "2.35", "esol_logs": "-2.91", "esol_solubility_mg": "0.428", "esol_solubility_mol": "0.00124", "esol_class": "Soluble", "ali_logs": "-3.38", "ali_solubility_mg": "0.144", "ali_solubility_mol": "0.000419", "ali_class": "Soluble", "silicos-it_logsw": "-6.45", "silicos-it_solubility_mg": "0.000123", "silicos-it_solubility_mol": "0.000000356", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.01", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.43", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "5.602", "SASA": "722.847", "FOSA": "444.34", "FISA": "109.24", "PISA": "169.25", "WPSA": "0", "volume": "1204.17", "donorHB": "2", "accptHB": "6.2", "dip_2_V": "0.026056", "ACxDN_5_SA": "0.01213", "glob": "0.757261", "QPpolrz": "38.517", "QPlogPC16": "11.97", "QPlogPoct": "18.644", "QPlogPw": "12.591", "QPlogPo_w": "2.764", "QPlogS": "-4.896", "CIQPlogS": "-3.802", "QPlogHERG": "-4.893", "QPPCaco": "560.262", "QPlogBB": "-1.189", "QPPMDCK": "447.707", "QPlogKp": "-2.169", "IP_eV": "9.077", "EA_eV": "0.514", "metab": "5", "QPlogKhsa": "-0.05", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "92.318", "SAfluorine": "0", "SAamideO": "26.57", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "0", "Jm": "0.02965309" }, { "gkdb_id": "GKA36-20", "pdb_name": "GKA36-20", "ec50_2.5": "", "ec50_5": "0.12", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Du, X. et al. C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. (2014)", "doi": "doi:10.1021\/ml500341w", "indexval": "941", "pubchem_id": "118722876", "chembl_id": "CHEMBL3358442", "zinc_id": "ZINC000299839677", "bindingdb id": "BDBM50041657", "iupac name": "1-[3-(2-ethylpyrazol-3-yl)oxy-5-[(4-hydroxycyclohexyl)methyl]pyridin-2-yl]-3-methylurea", "smiles": "CNC(=O)Nc1ncc(cc1Oc1ccnn1CC)C[C@@H]1CC[C@@H](CC1)O", "inchi": "InChI=1S\/C19H27N5O3\/c1-3-24-17(8-9-22-24)27-16-11-14(10-13-4-6-15(25)7-5-13)12-21-18(16)23-19(26)20-2\/h8-9,11-13,15,25H,3-7,10H2,1-2H3,(H2,20,21,23,26)\/t13-,15+", "inchi-key": "TVECBCSUBQOPBW-OTVXOJSOSA-N", "molecularformula": "C19H27N5O3", "molecularweight": "373.45", "heavyatoms": "27", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.53", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "3", "molarrefractivity": "102.97", "tpsa": "101.3", "ilogp": "2.63", "xlogp3": "1.77", "wlogp": "2.74", "mlogp": "1.48", "silicos-it_logp": "1.29", "consensus_logp": "1.98", "esol_logs": "-3.04", "esol_solubility_mg": "0.337", "esol_solubility_mol": "0.000904", "esol_class": "Soluble", "ali_logs": "-3.52", "ali_solubility_mg": "0.114", "ali_solubility_mol": "0.000305", "ali_class": "Soluble", "silicos-it_logsw": "-4.51", "silicos-it_solubility_mg": "0.0116", "silicos-it_solubility_mol": "0.0000312", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.32", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.44", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "6.337", "SASA": "700.901", "FOSA": "435.95", "FISA": "134.32", "PISA": "130.61", "WPSA": "0", "volume": "1237.07", "donorHB": "3", "accptHB": "6.2", "dip_2_V": "0.032461", "ACxDN_5_SA": "0.0153213", "glob": "0.795129", "QPpolrz": "40.106", "QPlogPC16": "12.304", "QPlogPoct": "21.018", "QPlogPw": "14.131", "QPlogPo_w": "2.724", "QPlogS": "-4.561", "CIQPlogS": "-4.205", "QPlogHERG": "-4.096", "QPPCaco": "324.022", "QPlogBB": "-1.275", "QPPMDCK": "247.709", "QPlogKp": "-2.863", "IP_eV": "9.054", "EA_eV": "0.44", "metab": "3", "QPlogKhsa": "0.042", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "87.829", "SAfluorine": "0", "SAamideO": "26.57", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "6", "Jm": "0.01408069" }, { "gkdb_id": "GKA36-21", "pdb_name": "GKA36-21", "ec50_2.5": "", "ec50_5": "0.11", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Du, X. et al. C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. (2014)", "doi": "doi:10.1021\/ml500341w", "indexval": "942", "pubchem_id": "118722877", "chembl_id": "CHEMBL3358445", "zinc_id": "ZINC000299838002", "bindingdb id": "BDBM50041658", "iupac name": "1-[3-(2-ethylpyrazol-3-yl)oxy-5-[(4-hydroxy-4-methylcyclohexyl)methyl]pyridin-2-yl]-3-methylurea", "smiles": "CNC(=O)Nc1ncc(cc1Oc1ccnn1CC)C[C@@H]1CC[C@](CC1)(C)O", "inchi": "InChI=1S\/C20H29N5O3\/c1-4-25-17(7-10-23-25)28-16-12-15(13-22-18(16)24-19(26)21-3)11-14-5-8-20(2,27)9-6-14\/h7,10,12-14,27H,4-6,8-9,11H2,1-3H3,(H2,21,22,24,26)\/t14-,20+", "inchi-key": "PWPGDNXSBLRVKY-LDTOLXSISA-N", "molecularformula": "C20H29N5O3", "molecularweight": "387.48", "heavyatoms": "28", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.55", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "3", "molarrefractivity": "107.81", "tpsa": "101.3", "ilogp": "2.45", "xlogp3": "1.95", "wlogp": "3.13", "mlogp": "1.71", "silicos-it_logp": "1.79", "consensus_logp": "2.21", "esol_logs": "-3.23", "esol_solubility_mg": "0.226", "esol_solubility_mol": "0.000584", "esol_class": "Soluble", "ali_logs": "-3.7", "ali_solubility_mg": "0.077", "ali_solubility_mol": "0.000199", "ali_class": "Soluble", "silicos-it_logsw": "-5.1", "silicos-it_solubility_mg": "0.00307", "silicos-it_solubility_mol": "0.00000793", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.28", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.55", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "7.498", "SASA": "707.023", "FOSA": "453.08", "FISA": "127.22", "PISA": "126.71", "WPSA": "0", "volume": "1277.61", "donorHB": "3", "accptHB": "5.25", "dip_2_V": "0.044009", "ACxDN_5_SA": "0.0128613", "glob": "0.805373", "QPpolrz": "41.691", "QPlogPC16": "12.588", "QPlogPoct": "21.234", "QPlogPw": "13.135", "QPlogPo_w": "3.387", "QPlogS": "-4.928", "CIQPlogS": "-4.814", "QPlogHERG": "-3.911", "QPPCaco": "378.414", "QPlogBB": "-1.166", "QPPMDCK": "292.945", "QPlogKp": "-2.746", "IP_eV": "9.109", "EA_eV": "0.496", "metab": "3", "QPlogKhsa": "0.307", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "92.916", "SAfluorine": "0", "SAamideO": "26.57", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "6", "Jm": "0.00820958" }, { "gkdb_id": "GKA36-22", "pdb_name": "GKA36-22", "ec50_2.5": "", "ec50_5": "0.097", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Du, X. et al. C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. 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C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. (2014)", "doi": "doi:10.1021\/ml500341w", "indexval": "944", "pubchem_id": "118723158", "chembl_id": "CHEMBL3358886", "zinc_id": "ZINC000299832026", "bindingdb id": "BDBM50041662", "iupac name": "1-[3-(2-ethylpyrazol-3-yl)oxy-5-[(3-hydroxycyclobutyl)methyl]pyridin-2-yl]-3-methylurea", "smiles": "CNC(=O)Nc1ncc(cc1Oc1ccnn1CC)C[C@@H]1C[C@@H](C1)O", "inchi": "InChI=1S\/C17H23N5O3\/c1-3-22-15(4-5-20-22)25-14-9-12(6-11-7-13(23)8-11)10-19-16(14)21-17(24)18-2\/h4-5,9-11,13,23H,3,6-8H2,1-2H3,(H2,18,19,21,24)\/t11-,13+", "inchi-key": "JPIQZOOVYMKWGU-BJHJDKERSA-N", "molecularformula": "C17H23N5O3", "molecularweight": "345.4", "heavyatoms": "25", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.47", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "3", "molarrefractivity": "93.35", "tpsa": "101.3", "ilogp": "2.34", "xlogp3": "1.05", "wlogp": "1.96", "mlogp": "1.01", "silicos-it_logp": "0.81", "consensus_logp": "1.43", "esol_logs": "-2.44", "esol_solubility_mg": "1.25", "esol_solubility_mol": "0.00363", "esol_class": "Soluble", "ali_logs": "-2.77", "ali_solubility_mg": "0.589", "ali_solubility_mol": "0.00171", "ali_class": "Soluble", "silicos-it_logsw": "-3.97", "silicos-it_solubility_mg": "0.0372", "silicos-it_solubility_mol": "0.000108", "silicos-it_class": "Soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.66", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "4.23", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "5.433", "SASA": "671.364", "FOSA": "388.88", "FISA": "154.01", "PISA": "128.46", "WPSA": "0", "volume": "1155.64", "donorHB": "3", "accptHB": "6.2", "dip_2_V": "0.025541", "ACxDN_5_SA": "0.0159954", "glob": "0.793272", "QPpolrz": "36.827", "QPlogPC16": "11.64", "QPlogPoct": "19.84", "QPlogPw": "14.127", "QPlogPo_w": "2.084", "QPlogS": "-4.092", "CIQPlogS": "-3.436", "QPlogHERG": "-4.115", "QPPCaco": "213.536", "QPlogBB": "-1.49", "QPPMDCK": "155.653", "QPlogKp": "-3.233", "IP_eV": "9.043", "EA_eV": "0.445", "metab": "2", "QPlogKhsa": "-0.165", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "80.84", "SAfluorine": "0", "SAamideO": "25.869", "NandO": "8", "RuleOfThree": "0", "in34": "4", "in56": "11", "noncon": "4", "Jm": "0.01634682" }, { "gkdb_id": "GKA36-24", "pdb_name": "GKA36-24", "ec50_2.5": "", "ec50_5": "0.5", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Du, X. et al. C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. 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C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. (2014)", "doi": "doi:10.1021\/ml500341w", "indexval": "946", "pubchem_id": "77460994", "chembl_id": "CHEMBL3358888", "zinc_id": "ZINC000299819646", "bindingdb id": "BDBM50041667", "iupac name": "1-[3-(2-ethylpyrazol-3-yl)oxy-5-[(3-hydroxy-3-methylcyclobutyl)methyl]pyridin-2-yl]-3-methylurea", "smiles": "CNC(=O)Nc1ncc(cc1Oc1ccnn1CC)C[C@@H]1C[C@](C1)(C)O", "inchi": "InChI=1S\/C18H25N5O3\/c1-4-23-15(5-6-21-23)26-14-8-12(7-13-9-18(2,25)10-13)11-20-16(14)22-17(24)19-3\/h5-6,8,11,13,25H,4,7,9-10H2,1-3H3,(H2,19,20,22,24)\/t13-,18+", "inchi-key": "AZHFAXGDRCIDKF-QGGXVJLZSA-N", "molecularformula": "C18H25N5O3", "molecularweight": "359.42", "heavyatoms": "26", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.5", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "3", "molarrefractivity": "98.2", "tpsa": "101.3", "ilogp": "2.37", "xlogp3": "1.24", "wlogp": "2.35", "mlogp": "1.25", "silicos-it_logp": "1.31", "consensus_logp": "1.7", "esol_logs": "-2.63", "esol_solubility_mg": "0.834", "esol_solubility_mol": "0.00232", "esol_class": "Soluble", "ali_logs": "-2.97", "ali_solubility_mg": "0.389", "ali_solubility_mol": "0.00108", "ali_class": "Soluble", "silicos-it_logsw": "-4.57", "silicos-it_solubility_mg": "0.00979", "silicos-it_solubility_mol": "0.0000272", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.61", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.34", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "5.248", "SASA": "684.62", "FOSA": "411.72", "FISA": "145.95", "PISA": "126.94", "WPSA": "0", "volume": "1199.88", "donorHB": "3", "accptHB": "5.25", "dip_2_V": "0.022956", "ACxDN_5_SA": "0.0132822", "glob": "0.797643", "QPpolrz": "38.583", "QPlogPC16": "11.997", "QPlogPoct": "19.894", "QPlogPw": "13.158", "QPlogPo_w": "2.769", "QPlogS": "-4.569", "CIQPlogS": "-4.033", "QPlogHERG": "-4.037", "QPPCaco": "254.642", "QPlogBB": "-1.388", "QPPMDCK": "188.279", "QPlogKp": "-3.09", "IP_eV": "9.065", "EA_eV": "0.472", "metab": "2", "QPlogKhsa": "0.1", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "86.219", "SAfluorine": "0", "SAamideO": "25.869", "NandO": "8", "RuleOfThree": "0", "in34": "4", "in56": "11", "noncon": "4", "Jm": "0.00788029" }, { "gkdb_id": "GKA36-26", "pdb_name": "GKA36-26", "ec50_2.5": "", "ec50_5": "0.29", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Du, X. et al. C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. 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C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. (2014)", "doi": "doi:10.1021\/ml500341w", "indexval": "924", "pubchem_id": "118722861", "chembl_id": "CHEMBL3358427", "zinc_id": "ZINC000299838791", "bindingdb id": "BDBM50041567", "iupac name": "1-[3-(2-ethylpyridin-3-yl)oxy-5-(3-methoxypropyl)pyridin-2-yl]-3-methylurea", "smiles": "COCCCc1cnc(c(c1)Oc1cccnc1CC)NC(=O)NC", "inchi": "InChI=1S\/C18H24N4O3\/c1-4-14-15(8-5-9-20-14)25-16-11-13(7-6-10-24-3)12-21-17(16)22-18(23)19-2\/h5,8-9,11-12H,4,6-7,10H2,1-3H3,(H2,19,21,22,23)", "inchi-key": "RBKTXKCXSZTHRB-UHFFFAOYSA-N", "molecularformula": "C18H24N4O3", "molecularweight": "344.41", "heavyatoms": "25", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.39", "rotatablebonds": "10", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "96.3", "tpsa": "85.37", "ilogp": "2.67", "xlogp3": "1.95", "wlogp": "2.97", "mlogp": "1.18", "silicos-it_logp": "2.84", "consensus_logp": "2.32", "esol_logs": "-2.9", "esol_solubility_mg": "0.435", "esol_solubility_mol": "0.00126", "esol_class": "Soluble", "ali_logs": "-3.37", "ali_solubility_mg": "0.148", "ali_solubility_mol": "0.000429", "ali_class": "Soluble", "silicos-it_logsw": "-6.45", "silicos-it_solubility_mg": "0.000123", "silicos-it_solubility_mol": "0.000000356", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.02", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.39", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-1", "dipole": "4.399", "SASA": "690.319", "FOSA": "426.11", "FISA": "99.403", "PISA": "164.8", "WPSA": "0", "volume": "1182.33", "donorHB": "2", "accptHB": "6.2", "dip_2_V": "0.016369", "ACxDN_5_SA": "0.0127016", "glob": "0.783323", "QPpolrz": "37.6", "QPlogPC16": "11.566", "QPlogPoct": "18.248", "QPlogPw": "12.415", "QPlogPo_w": "2.727", "QPlogS": "-4.337", "CIQPlogS": "-3.802", "QPlogHERG": "-4.45", "QPPCaco": "694.643", "QPlogBB": "-0.999", "QPPMDCK": "564.828", "QPlogKp": "-2.003", "IP_eV": "9.029", "EA_eV": "0.475", "metab": "5", "QPlogKhsa": "-0.088", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "93.776", "SAfluorine": "0", "SAamideO": "26.57", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "0", "Jm": "0.15744674" }, { "gkdb_id": "GKA36-4", "pdb_name": "GKA36-4", "ec50_2.5": "", "ec50_5": "0.11", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Du, X. et al. C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. (2014)", "doi": "doi:10.1021\/ml500341w", "indexval": "925", "pubchem_id": "118722862", "chembl_id": "CHEMBL3358428", "zinc_id": "ZINC000299835127", "bindingdb id": "BDBM50041571", "iupac name": "1-[3-(2-ethylpyridin-3-yl)oxy-5-(4-methoxybutyl)pyridin-2-yl]-3-methylurea", "smiles": "COCCCCc1cnc(c(c1)Oc1cccnc1CC)NC(=O)NC", "inchi": "InChI=1S\/C19H26N4O3\/c1-4-15-16(9-7-10-21-15)26-17-12-14(8-5-6-11-25-3)13-22-18(17)23-19(24)20-2\/h7,9-10,12-13H,4-6,8,11H2,1-3H3,(H2,20,22,23,24)", "inchi-key": "LSXSKCCBGGKZIS-UHFFFAOYSA-N", "molecularformula": "C19H26N4O3", "molecularweight": "358.43", "heavyatoms": "26", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.42", "rotatablebonds": "11", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "101.1", "tpsa": "85.37", "ilogp": "3.17", "xlogp3": "2.31", "wlogp": "3.36", "mlogp": "1.01", "silicos-it_logp": "3.24", "consensus_logp": "2.62", "esol_logs": "-3.13", "esol_solubility_mg": "0.264", "esol_solubility_mol": "0.000736", "esol_class": "Soluble", "ali_logs": "-3.74", "ali_solubility_mg": "0.0651", "ali_solubility_mol": "0.000182", "ali_class": "Soluble", "silicos-it_logsw": "-6.84", "silicos-it_solubility_mg": "0.0000515", "silicos-it_solubility_mol": "0.000000144", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.85", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.5", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "5.393", "SASA": "705.42", "FOSA": "449.47", "FISA": "99.403", "PISA": "156.54", "WPSA": "0", "volume": "1223.90", "donorHB": "2", "accptHB": "6.2", "dip_2_V": "0.023766", "ACxDN_5_SA": "0.0124297", "glob": "0.784422", "QPpolrz": "38.543", "QPlogPC16": "11.913", "QPlogPoct": "18.648", "QPlogPw": "12.175", "QPlogPo_w": "3.082", "QPlogS": "-4.433", "CIQPlogS": "-4.076", "QPlogHERG": "-4.392", "QPPCaco": "694.643", "QPlogBB": "-1.056", "QPPMDCK": "564.828", "QPlogKp": "-1.936", "IP_eV": "8.964", "EA_eV": "0.418", "metab": "5", "QPlogKhsa": "-0.022", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "95.852", "SAfluorine": "0", "SAamideO": "26.57", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "0", "Jm": "0.15318877" }, { "gkdb_id": "GKA36-5", "pdb_name": "GKA36-5", "ec50_2.5": "", "ec50_5": "1.59", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Du, X. et al. C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. (2014)", "doi": "doi:10.1021\/ml500341w", "indexval": "926", "pubchem_id": "118722863", "chembl_id": "CHEMBL3358429", "zinc_id": "ZINC000299839590", "bindingdb id": "BDBM50041574", "iupac name": "1-[3-(2-ethylpyridin-3-yl)oxy-5-(2-hydroxyethyl)pyridin-2-yl]-3-methylurea", "smiles": "OCCc1cnc(c(c1)Oc1cccnc1CC)NC(=O)NC", "inchi": "InChI=1S\/C16H20N4O3\/c1-3-12-13(5-4-7-18-12)23-14-9-11(6-8-21)10-19-15(14)20-16(22)17-2\/h4-5,7,9-10,21H,3,6,8H2,1-2H3,(H2,17,19,20,22)", "inchi-key": "SPICMKUIWMSNAR-UHFFFAOYSA-N", "molecularformula": "C16H20N4O3", "molecularweight": "316.36", "heavyatoms": "23", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.31", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "3", "molarrefractivity": "86.76", "tpsa": "96.37", "ilogp": "1.94", "xlogp3": "1.06", "wlogp": "1.93", "mlogp": "0.7", "silicos-it_logp": "1.9", "consensus_logp": "1.51", "esol_logs": "-2.33", "esol_solubility_mg": "1.49", "esol_solubility_mol": "0.00471", "esol_class": "Soluble", "ali_logs": "-2.67", "ali_solubility_mg": "0.669", "ali_solubility_mol": "0.00211", "ali_class": "Soluble", "silicos-it_logsw": "-5.36", "silicos-it_solubility_mg": "0.00139", "silicos-it_solubility_mol": "0.0000044", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.48", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.18", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "6.814", "SASA": "642.747", "FOSA": "301.35", "FISA": "162.58", "PISA": "178.81", "WPSA": "0", "volume": "1069.56", "donorHB": "3", "accptHB": "6.2", "dip_2_V": "0.043407", "ACxDN_5_SA": "0.0167075", "glob": "0.786919", "QPpolrz": "33.863", "QPlogPC16": "11.201", "QPlogPoct": "19.127", "QPlogPw": "14.511", "QPlogPo_w": "1.489", "QPlogS": "-3.597", "CIQPlogS": "-3.209", "QPlogHERG": "-4.458", "QPPCaco": "174.84", "QPlogBB": "-1.609", "QPPMDCK": "127.156", "QPlogKp": "-3.214", "IP_eV": "9.106", "EA_eV": "0.582", "metab": "5", "QPlogKhsa": "-0.384", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "75.803", "SAfluorine": "0", "SAamideO": "26.57", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "0", "Jm": "0.04887121" }, { "gkdb_id": "GKA36-6", "pdb_name": "GKA36-6", "ec50_2.5": "", "ec50_5": "0.35", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Du, X. et al. C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. (2014)", "doi": "doi:10.1021\/ml500341w", "indexval": "927", "pubchem_id": "118722864", "chembl_id": "CHEMBL3358430", "zinc_id": "ZINC000299835720", "bindingdb id": "BDBM50041575", "iupac name": "1-[3-(2-ethylpyridin-3-yl)oxy-5-(4-hydroxybutyl)pyridin-2-yl]-3-methylurea", "smiles": "OCCCCc1cnc(c(c1)Oc1cccnc1CC)NC(=O)NC", "inchi": "InChI=1S\/C18H24N4O3\/c1-3-14-15(8-6-9-20-14)25-16-11-13(7-4-5-10-23)12-21-17(16)22-18(24)19-2\/h6,8-9,11-12,23H,3-5,7,10H2,1-2H3,(H2,19,21,22,24)", "inchi-key": "MNHUBGMIJUGXJF-UHFFFAOYSA-N", "molecularformula": "C18H24N4O3", "molecularweight": "344.41", "heavyatoms": "25", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.39", "rotatablebonds": "10", "h-bondacceptors": "5", "h-bonddonors": "3", "molarrefractivity": "96.37", "tpsa": "96.37", "ilogp": "2.34", "xlogp3": "1.77", "wlogp": "2.71", "mlogp": "1.18", "silicos-it_logp": "2.69", "consensus_logp": "2.14", "esol_logs": "-2.79", "esol_solubility_mg": "0.564", "esol_solubility_mol": "0.00164", "esol_class": "Soluble", "ali_logs": "-3.41", "ali_solubility_mg": "0.133", "ali_solubility_mol": "0.000388", "ali_class": "Soluble", "silicos-it_logsw": "-6.15", "silicos-it_solubility_mg": "0.000244", "silicos-it_solubility_mol": "0.000000708", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.14", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.39", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "4.676", "SASA": "671.715", "FOSA": "358.73", "FISA": "140.03", "PISA": "172.94", "WPSA": "0", "volume": "1167.13", "donorHB": "3", "accptHB": "6.2", "dip_2_V": "0.018731", "ACxDN_5_SA": "0.015987", "glob": "0.798107", "QPpolrz": "36.428", "QPlogPC16": "11.961", "QPlogPoct": "19.565", "QPlogPw": "13.946", "QPlogPo_w": "2.307", "QPlogS": "-3.749", "CIQPlogS": "-3.737", "QPlogHERG": "-4.249", "QPPCaco": "286.045", "QPlogBB": "-1.445", "QPPMDCK": "216.483", "QPlogKp": "-2.627", "IP_eV": "9.113", "EA_eV": "0.472", "metab": "5", "QPlogKhsa": "-0.217", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "84.421", "SAfluorine": "0", "SAamideO": "26.57", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "0", "Jm": "0.14504731" }, { "gkdb_id": "GKA36-7", "pdb_name": "GKA36-7", "ec50_2.5": "", "ec50_5": "0.11", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Du, X. et al. C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. (2014)", "doi": "doi:10.1021\/ml500341w", "indexval": "928", "pubchem_id": "118722865", "chembl_id": "CHEMBL3358431", "zinc_id": "ZINC000299840095", "bindingdb id": "BDBM50041605", "iupac name": "1-[3-(2-ethylpyridin-3-yl)oxy-5-(4-hydroxy-4-methylpentyl)pyridin-2-yl]-3-methylurea", "smiles": "CNC(=O)Nc1ncc(cc1Oc1cccnc1CC)CCCC(O)(C)C", "inchi": "InChI=1S\/C20H28N4O3\/c1-5-15-16(9-7-11-22-15)27-17-12-14(8-6-10-20(2,3)26)13-23-18(17)24-19(25)21-4\/h7,9,11-13,26H,5-6,8,10H2,1-4H3,(H2,21,23,24,25)", "inchi-key": "UKIPUFLXFPRFNY-UHFFFAOYSA-N", "molecularformula": "C20H28N4O3", "molecularweight": "372.46", "heavyatoms": "27", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.45", "rotatablebonds": "10", "h-bondacceptors": "5", "h-bonddonors": "3", "molarrefractivity": "106.03", "tpsa": "96.37", "ilogp": "2.9", "xlogp3": "2.39", "wlogp": "3.49", "mlogp": "1.64", "silicos-it_logp": "3.17", "consensus_logp": "2.72", "esol_logs": "-3.32", "esol_solubility_mg": "0.177", "esol_solubility_mol": "0.000474", "esol_class": "Soluble", "ali_logs": "-4.06", "ali_solubility_mg": "0.0328", "ali_solubility_mol": "0.0000881", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.55", "silicos-it_solubility_mg": "0.000105", "silicos-it_solubility_mol": "0.000000283", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.88", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.62", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "4.818", "SASA": "720.201", "FOSA": "437.44", "FISA": "128.54", "PISA": "154.21", "WPSA": "0", "volume": "1262.56", "donorHB": "3", "accptHB": "5.25", "dip_2_V": "0.018382", "ACxDN_5_SA": "0.012626", "glob": "0.784418", "QPpolrz": "40.068", "QPlogPC16": "12.705", "QPlogPoct": "20.2", "QPlogPw": "12.922", "QPlogPo_w": "3.301", "QPlogS": "-4.829", "CIQPlogS": "-4.607", "QPlogHERG": "-4.381", "QPPCaco": "367.666", "QPlogBB": "-1.372", "QPPMDCK": "283.961", "QPlogKp": "-2.481", "IP_eV": "8.936", "EA_eV": "0.38", "metab": "5", "QPlogKhsa": "0.168", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "92.191", "SAfluorine": "0", "SAamideO": "26.57", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "0", "Jm": "0.01824448" }, { "gkdb_id": "GKA36-8", "pdb_name": "GKA36-8", "ec50_2.5": "", "ec50_5": "0.014", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Du, X. et al. C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. (2014)", "doi": "doi:10.1021\/ml500341w", "indexval": "929", "pubchem_id": "118722866", "chembl_id": "CHEMBL3358432", "zinc_id": "ZINC000299834275", "bindingdb id": "BDBM50041606", "iupac name": "1-[5-(cyclohexylmethyl)-3-(2-ethylpyridin-3-yl)oxypyridin-2-yl]-3-methylurea", "smiles": "CNC(=O)Nc1ncc(cc1Oc1cccnc1CC)CC1CCCCC1", "inchi": "InChI=1S\/C21H28N4O2\/c1-3-17-18(10-7-11-23-17)27-19-13-16(12-15-8-5-4-6-9-15)14-24-20(19)25-21(26)22-2\/h7,10-11,13-15H,3-6,8-9,12H2,1-2H3,(H2,22,24,25,26)", "inchi-key": "LDRZWXMZIPLJON-UHFFFAOYSA-N", "molecularformula": "C21H28N4O2", "molecularweight": "368.47", "heavyatoms": "27", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.48", "rotatablebonds": "8", "h-bondacceptors": "4", "h-bonddonors": "2", "molarrefractivity": "107.52", "tpsa": "76.14", "ilogp": "3.4", "xlogp3": "4.48", "wlogp": "4.51", "mlogp": "2.26", "silicos-it_logp": "3.71", "consensus_logp": "3.67", "esol_logs": "-4.75", "esol_solubility_mg": "0.00659", "esol_solubility_mol": "0.0000179", "esol_class": "Moderately soluble", "ali_logs": "-5.8", "ali_solubility_mg": "0.000585", "ali_solubility_mol": "0.00000159", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.93", "silicos-it_solubility_mg": "0.0000433", "silicos-it_solubility_mol": "0.000000117", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.37", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.66", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "5.133", "SASA": "737.69", "FOSA": "470.07", "FISA": "111.29", "PISA": "156.32", "WPSA": "0", "volume": "1275.99", "donorHB": "2", "accptHB": "4.5", "dip_2_V": "0.020644", "ACxDN_5_SA": "0.0086269", "glob": "0.771240", "QPpolrz": "42.552", "QPlogPC16": "12.551", "QPlogPoct": "19.202", "QPlogPw": "11.319", "QPlogPo_w": "3.998", "QPlogS": "-6.043", "CIQPlogS": "-4.872", "QPlogHERG": "-4.605", "QPPCaco": "535.836", "QPlogBB": "-1.045", "QPPMDCK": "426.646", "QPlogKp": "-2.444", "IP_eV": "9.025", "EA_eV": "0.479", "metab": "4", "QPlogKhsa": "0.547", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "26.57", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "6", "Jm": "0.00120063" }, { "gkdb_id": "GKA36-9", "pdb_name": "GKA36-9", "ec50_2.5": "", "ec50_5": "0.29", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Du, X. et al. C5-Alkyl-2-methylurea-substituted pyridines as a new class of glucokinase activators. ACS Med. Chem. Lett. (2014)", "doi": "doi:10.1021\/ml500341w", "indexval": "930", "pubchem_id": "118722867", "chembl_id": "CHEMBL3358433", "zinc_id": "ZINC000299838688", "bindingdb id": "BDBM50041607", "iupac name": "1-[3-(2-ethylpyridin-3-yl)oxy-5-(oxan-4-ylmethyl)pyridin-2-yl]-3-methylurea", "smiles": "CNC(=O)Nc1ncc(cc1Oc1cccnc1CC)CC1CCOCC1", "inchi": "InChI=1S\/C20H26N4O3\/c1-3-16-17(5-4-8-22-16)27-18-12-15(11-14-6-9-26-10-7-14)13-23-19(18)24-20(25)21-2\/h4-5,8,12-14H,3,6-7,9-11H2,1-2H3,(H2,21,23,24,25)", "inchi-key": "QTWXFBQCCJRZJD-UHFFFAOYSA-N", "molecularformula": "C20H26N4O3", "molecularweight": "370.45", "heavyatoms": "27", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.45", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "103.8", "tpsa": "85.37", "ilogp": "2.7", "xlogp3": "2.34", "wlogp": "3.36", "mlogp": "1.24", "silicos-it_logp": "3.08", "consensus_logp": "2.54", "esol_logs": "-3.41", "esol_solubility_mg": "0.144", "esol_solubility_mol": "0.000387", "esol_class": "Soluble", "ali_logs": "-3.77", "ali_solubility_mg": "0.0626", "ali_solubility_mol": "0.000169", "ali_class": "Soluble", "silicos-it_logsw": "-6.39", "silicos-it_solubility_mg": "0.000151", "silicos-it_solubility_mol": "0.000000407", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.9", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.55", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-1", "dipole": "6.332", "SASA": "693.304", "FOSA": "430.66", "FISA": "110.84", "PISA": "151.79", "WPSA": "0", "volume": "1223.83", "donorHB": "2", "accptHB": "6.2", "dip_2_V": "0.032766", "ACxDN_5_SA": "0.0126469", "glob": "0.798097", "QPpolrz": "40.421", "QPlogPC16": "11.927", "QPlogPoct": "19.638", "QPlogPw": "12.853", "QPlogPo_w": "3.006", "QPlogS": "-4.714", "CIQPlogS": "-4.347", "QPlogHERG": "-4.148", "QPPCaco": "541.044", "QPlogBB": "-0.958", "QPPMDCK": "431.13", "QPlogKp": "-2.452", "IP_eV": "9.091", "EA_eV": "0.541", "metab": "5", "QPlogKhsa": "0.115", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "93.467", "SAfluorine": "0", "SAamideO": "26.57", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "5", "Jm": "0.02531200" }, { "gkdb_id": "GKA37-12a", "pdb_name": "GKA37-12a", "ec50_2.5": "", "ec50_5": "13.2", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Hinklin, R. J. et al. Discovery of 2-Pyridylureas as Glucokinase Activators. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPAR\u03b3. Eur. J. Med. Chem. 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Design of a potent, soluble glucokinase activator with excellent in vivo efficacy. Bioorganic Med. Chem. Lett. 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Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. 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Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. ChemMedChem (2014)", "doi": "doi:10.1002\/cmdc.201400009", "indexval": "1024", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "(E)-ethyl-6-(2-(3-((2,4-dioxothiazolidin-5-ylidene)methyl)phenoxy)acetamido)nicotinate", "smiles": "CCOC(=O)c1ccc(nc1)NC(=O)COc1cccc(c1)\/C=C\/1\\SC(=O)NC1=O", "inchi": "InChI=1S\/C20H17N3O6S\/c1-2-28-19(26)13-6-7-16(21-10-13)22-17(24)11-29-14-5-3-4-12(8-14)9-15-18(25)23-20(27)30-15\/h3-10H,2,11H2,1H3,(H,21,22,24)(H,23,25,27)\/b15-9-", "inchi-key": "UTBVEWIRLPKMAF-DHDCSXOGSA-N", "molecularformula": "C20H17N3O6S", "molecularweight": "427.43", "heavyatoms": "30", "aromaticheavyatoms": "12", "stereocentres": "", "fractioncsp3": "0.15", "rotatablebonds": "9", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "113.34", "tpsa": "148.9", "ilogp": "2.06", "xlogp3": "2.55", "wlogp": "1.92", "mlogp": "0.99", "silicos-it_logp": "2.64", "consensus_logp": "2.03", "esol_logs": "-3.8", "esol_solubility_mg": "0.068", "esol_solubility_mol": "0.000159", "esol_class": "Soluble", "ali_logs": "-5.33", "ali_solubility_mg": "0.00202", "ali_solubility_mol": "0.00000472", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.87", "silicos-it_solubility_mg": "0.000582", "silicos-it_solubility_mol": "0.00000136", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.1", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "2", "synthetic_accessibility": "3.42", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "10.2", "SASA": "736.686", "FOSA": "186.38", "FISA": "250.23", "PISA": "268.63", "WPSA": "31.426", "volume": "1265.56", "donorHB": "2", "accptHB": "9.25", "dip_2_V": "0.082212", "ACxDN_5_SA": "0.0177572", "glob": "0.768079", "QPpolrz": "41.923", "QPlogPC16": "14.455", "QPlogPoct": "23.334", "QPlogPw": "15.308", "QPlogPo_w": "1.937", "QPlogS": "-5.141", "CIQPlogS": "-5.218", "QPlogHERG": "-6.566", "QPPCaco": "41.965", "QPlogBB": "-2.669", "QPPMDCK": "23.878", "QPlogKp": "-4.417", "IP_eV": "9.577", "EA_eV": "1.417", "metab": "3", "QPlogKhsa": "-0.121", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "67.336", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00011840" }, { "gkdb_id": "GKA39-18a", "pdb_name": "GKA39-18a", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK activation fold @ 10\u03bcM GKA= 2.5", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Chinese Academy of Medical Sciences (Beijing, CHINA)", "primaryreference": "Lu, J. et al. Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. 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Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. 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Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. 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Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. 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Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. 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Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. ChemMedChem (2014)", "doi": "doi:10.1002\/cmdc.201400009", "indexval": "1030", "pubchem_id": "71483738", "chembl_id": "CHEMBL4550307", "zinc_id": "", "bindingdb id": "", "iupac name": "Isopropyl-6-(2-(2-amino-4-((2,4-dioxothiazolidin-5-yl)methyl)phenyl)acetamido)-nicotinate", "smiles": "CCOC(=O)c1ccc(nc1)NC(=O)Cc1ccc(cc1[N+](=O)[O-])\/C=C\/1\\SC(=O)NC1=O", "inchi": "InChI=1S\/C20H16N4O7S\/c1-2-31-19(27)13-5-6-16(21-10-13)22-17(25)9-12-4-3-11(7-14(12)24(29)30)8-15-18(26)23-20(28)32-15\/h3-8,10H,2,9H2,1H3,(H,21,22,25)(H,23,26,28)\/b15-8-", "inchi-key": "KAPZFLMZLJQHIZ-NVNXTCNLSA-N", "molecularformula": "C20H16N4O7S", "molecularweight": "456.43", "heavyatoms": "32", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.15", "rotatablebonds": "9", "h-bondacceptors": "8", "h-bonddonors": "2", "molarrefractivity": "120.63", "tpsa": "185.5", "ilogp": "2.03", "xlogp3": "2.28", "wlogp": "1.99", "mlogp": "0.68", "silicos-it_logp": "0.97", "consensus_logp": "1.59", "esol_logs": "-3.79", "esol_solubility_mg": "0.0741", "esol_solubility_mol": "0.000162", "esol_class": "Soluble", "ali_logs": "-5.81", "ali_solubility_mg": "0.0007", "ali_solubility_mol": "0.00000153", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.48", "silicos-it_solubility_mg": "0.00152", "silicos-it_solubility_mol": "0.00000333", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.47", "lipinski_violations": "1", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "4", "leadlikeness_violations": "2", "synthetic_accessibility": "3.55", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "8.111", "SASA": "738.12", "FOSA": "188.13", "FISA": "303.89", "PISA": "215.35", "WPSA": "30.739", "volume": "1294.73", "donorHB": "2", "accptHB": "9.5", "dip_2_V": "0.050813", "ACxDN_5_SA": "0.0182017", "glob": "0.778320", "QPpolrz": "42.581", "QPlogPC16": "14.695", "QPlogPoct": "23.501", "QPlogPw": "15.56", "QPlogPo_w": "1.589", "QPlogS": "-5.078", "CIQPlogS": "-5.689", "QPlogHERG": "-6.146", "QPPCaco": "13.003", "QPlogBB": "-3.188", "QPPMDCK": "6.672", "QPlogKp": "-5.594", "IP_eV": "9.492", "EA_eV": "1.649", "metab": "3", "QPlogKhsa": "-0.084", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "43.231", "SAfluorine": "0", "SAamideO": "0", "NandO": "11", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "0", "Jm": "9.71701E-0" }, { "gkdb_id": "GKA39-26c", "pdb_name": "GKA39-26c", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK activation fold @ 10\u03bcM GKA= 2.4", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Chinese Academy of Medical Sciences (Beijing, CHINA)", "primaryreference": "Lu, J. et al. Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. ChemMedChem (2014)", "doi": "doi:10.1002\/cmdc.201400009", "indexval": "1031", "pubchem_id": "71483755", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "2-(2-amino-4-((2,4-dioxothiazolidin-5-yl)methyl)phenyl)-N-(4-methylthiazol-2-yl)-acetamide", "smiles": "COC(=O)c1ccc(nc1)NC(=O)Cc1ccc(cc1[N+](=O)[O-])\/C=C\/1\\SC(=O)NC1=O", "inchi": "InChI=1S\/C19H14N4O7S\/c1-30-18(26)12-4-5-15(20-9-12)21-16(24)8-11-3-2-10(6-13(11)23(28)29)7-14-17(25)22-19(27)31-14\/h2-7,9H,8H2,1H3,(H,20,21,24)(H,22,25,27)\/b14-7-", "inchi-key": "ZTXOEZCNFSPWNI-AUWJEWJLSA-N", "molecularformula": "C19H14N4O7S", "molecularweight": "442.4", "heavyatoms": "31", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.11", "rotatablebonds": "8", "h-bondacceptors": "8", "h-bonddonors": "2", "molarrefractivity": "115.83", "tpsa": "185.5", "ilogp": "1.91", "xlogp3": "1.91", "wlogp": "1.6", "mlogp": "0.45", "silicos-it_logp": "0.57", "consensus_logp": "1.29", "esol_logs": "-3.54", "esol_solubility_mg": "0.126", "esol_solubility_mol": "0.000285", "esol_class": "Soluble", "ali_logs": "-5.43", "ali_solubility_mg": "0.00164", "ali_solubility_mol": "0.00000371", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.09", "silicos-it_solubility_mg": "0.00362", "silicos-it_solubility_mol": "0.00000818", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.64", "lipinski_violations": "1", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "4", "leadlikeness_violations": "2", "synthetic_accessibility": "3.43", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "13.098", "SASA": "697.853", "FOSA": "145.89", "FISA": "310.26", "PISA": "212.71", "WPSA": "28.99", "volume": "1229.70", "donorHB": "2", "accptHB": "9.5", "dip_2_V": "0.139520", "ACxDN_5_SA": "0.0192519", "glob": "0.795431", "QPpolrz": "40.596", "QPlogPC16": "14.029", "QPlogPoct": "24.134", "QPlogPw": "15.708", "QPlogPo_w": "1.158", "QPlogS": "-4.575", "CIQPlogS": "-5.414", "QPlogHERG": "-5.857", "QPPCaco": "11.316", "QPlogBB": "-3.056", "QPPMDCK": "5.616", "QPlogKp": "-5.816", "IP_eV": "9.721", "EA_eV": "1.796", "metab": "3", "QPlogKhsa": "-0.185", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "39.625", "SAfluorine": "0", "SAamideO": "0", "NandO": "11", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "0", "Jm": "1.7959E-05" }, { "gkdb_id": "GKA39-26d", "pdb_name": "GKA39-26d", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK activation fold @ 10\u03bcM GKA= 2.9", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Chinese Academy of Medical Sciences (Beijing, CHINA)", "primaryreference": "Lu, J. et al. Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. ChemMedChem (2014)", "doi": "doi:10.1002\/cmdc.201400009", "indexval": "1032", "pubchem_id": "71483734", "chembl_id": "CHEMBL4575077", "zinc_id": "", "bindingdb id": "", "iupac name": "2-(2-amino-4-((2,4-dioxothiazolidin-5-yl)methyl)phenyl)-N-(5-methylisoxazol-3-yl)acetamide", "smiles": "O=C(Cc1ccc(cc1[N+](=O)[O-])\/C=C\/1\\SC(=O)NC1=O)Nc1ccccn1", "inchi": "InChI=1S\/C17H12N4O5S\/c22-15(19-14-3-1-2-6-18-14)9-11-5-4-10(7-12(11)21(25)26)8-13-16(23)20-17(24)27-13\/h1-8H,9H2,(H,18,19,22)(H,20,23,24)\/b13-8-", "inchi-key": "QQXRZCAJVPYKFE-JYRVWZFOSA-N", "molecularformula": "C17H12N4O5S", "molecularweight": "384.37", "heavyatoms": "27", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.06", "rotatablebonds": "6", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "104.55", "tpsa": "159.2", "ilogp": "1.65", "xlogp3": "2.06", "wlogp": "1.81", "mlogp": "0.5", "silicos-it_logp": "0.56", "consensus_logp": "1.32", "esol_logs": "-3.45", "esol_solubility_mg": "0.135", "esol_solubility_mol": "0.000352", "esol_class": "Soluble", "ali_logs": "-5.03", "ali_solubility_mg": "0.00356", "ali_solubility_mol": "0.00000925", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.06", "silicos-it_solubility_mg": "0.00333", "silicos-it_solubility_mol": "0.00000867", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.18", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "4", "leadlikeness_violations": "1", "synthetic_accessibility": "3.27", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.992", "SASA": "627.831", "FOSA": "49.805", "FISA": "260.64", "PISA": "285.92", "WPSA": "31.456", "volume": "1086.08", "donorHB": "2", "accptHB": "7.5", "dip_2_V": "0.033056", "ACxDN_5_SA": "0.016894", "glob": "0.813887", "QPpolrz": "36.189", "QPlogPC16": "12.805", "QPlogPoct": "20.008", "QPlogPw": "13.952", "QPlogPo_w": "1.529", "QPlogS": "-4.233", "CIQPlogS": "-5.041", "QPlogHERG": "-5.907", "QPPCaco": "33.436", "QPlogBB": "-2.344", "QPPMDCK": "18.686", "QPlogKp": "-4.74", "IP_eV": "9.414", "EA_eV": "1.596", "metab": "4", "QPlogKhsa": "-0.127", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "63.177", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00040871" }, { "gkdb_id": "GKA39-26e", "pdb_name": "GKA39-26e", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK activation fold @ 10\u03bcM GKA= 2.9", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Chinese Academy of Medical Sciences (Beijing, CHINA)", "primaryreference": "Lu, J. et al. Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. 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Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. ChemMedChem (2014)", "doi": "doi:10.1002\/cmdc.201400009", "indexval": "1034", "pubchem_id": "71483736", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "N-(5-chloropyridin-2-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenyl]acetamide", "smiles": "O=C(Cc1ccc(cc1[N+](=O)[O-])\/C=C\/1\\SC(=O)NC1=O)Nc1ccc(cn1)Cl", "inchi": "InChI=1S\/C17H11ClN4O5S\/c18-11-3-4-14(19-8-11)20-15(23)7-10-2-1-9(5-12(10)22(26)27)6-13-16(24)21-17(25)28-13\/h1-6,8H,7H2,(H,19,20,23)(H,21,24,25)\/b13-6-", "inchi-key": "SSMXOWGBWONUMK-MLPAPPSSSA-N", "molecularformula": "C17H11ClN4O5S", "molecularweight": "418.81", "heavyatoms": "28", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.06", "rotatablebonds": "6", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "109.56", "tpsa": "159.2", "ilogp": "1.78", "xlogp3": "2.69", "wlogp": "2.47", "mlogp": "1.01", "silicos-it_logp": "1.21", "consensus_logp": "1.83", "esol_logs": "-4.05", "esol_solubility_mg": "0.0371", "esol_solubility_mol": "0.0000886", "esol_class": "Moderately soluble", "ali_logs": "-5.69", "ali_solubility_mg": "0.00086", "ali_solubility_mol": "0.00000205", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.65", "silicos-it_solubility_mg": "0.000942", "silicos-it_solubility_mol": "0.00000225", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.94", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "4", "leadlikeness_violations": "1", "synthetic_accessibility": "3.27", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.288", "SASA": "651.147", "FOSA": "49.805", "FISA": "259.32", "PISA": "238.73", "WPSA": "103.27", "volume": "1130.17", "donorHB": "2", "accptHB": "7.5", "dip_2_V": "0.034988", "ACxDN_5_SA": "0.0162891", "glob": "0.805843", "QPpolrz": "37.503", "QPlogPC16": "13.4", "QPlogPoct": "20.747", "QPlogPw": "13.703", "QPlogPo_w": "2.017", "QPlogS": "-4.928", "CIQPlogS": "-5.717", "QPlogHERG": "-5.812", "QPPCaco": "34.412", "QPlogBB": "-2.207", "QPPMDCK": "47.693", "QPlogKp": "-4.882", "IP_eV": "9.349", "EA_eV": "1.621", "metab": "3", "QPlogKhsa": "-0.025", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "66.262", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "0", "Jm": "6.49107E-0" }, { "gkdb_id": "GKA39-26g", "pdb_name": "GKA39-26g", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK activation fold @ 10\u03bcM GKA= 2.5", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Chinese Academy of Medical Sciences (Beijing, CHINA)", "primaryreference": "Lu, J. et al. Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. ChemMedChem (2014)", "doi": "doi:10.1002\/cmdc.201400009", "indexval": "1035", "pubchem_id": "71483756", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenyl]-N-pyrimidin-2-ylacetamide", "smiles": "O=C(Cc1ccc(cc1[N+](=O)[O-])\/C=C\/1\\SC(=O)NC1=O)Nc1ncccn1", "inchi": "InChI=1S\/C16H11N5O5S\/c22-13(19-15-17-4-1-5-18-15)8-10-3-2-9(6-11(10)21(25)26)7-12-14(23)20-16(24)27-12\/h1-7H,8H2,(H,20,23,24)(H,17,18,19,22)\/b12-7-", "inchi-key": "NYJAMEAZKLTHGH-GHXNOFRVSA-N", "molecularformula": "C16H11N5O5S", "molecularweight": "385.35", "heavyatoms": "27", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.06", "rotatablebonds": "6", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "102.34", "tpsa": "172.1", "ilogp": "1.39", "xlogp3": "1.41", "wlogp": "1.21", "mlogp": "-0.1", "silicos-it_logp": "0.01", "consensus_logp": "0.78", "esol_logs": "-3.05", "esol_solubility_mg": "0.343", "esol_solubility_mol": "0.00089", "esol_class": "Soluble", "ali_logs": "-4.63", "ali_solubility_mg": "0.00904", "ali_solubility_mol": "0.0000234", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.69", "silicos-it_solubility_mg": "0.00789", "silicos-it_solubility_mol": "0.0000205", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.65", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "4", "leadlikeness_violations": "1", "synthetic_accessibility": "3.28", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "Yes", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.959", "SASA": "614.706", "FOSA": "49.805", "FISA": "284.24", "PISA": "252.04", "WPSA": "28.61", "volume": "1070.01", "donorHB": "2", "accptHB": "8.5", "dip_2_V": "0.059195", "ACxDN_5_SA": "0.0195554", "glob": "0.823047", "QPpolrz": "35.222", "QPlogPC16": "12.562", "QPlogPoct": "20.646", "QPlogPw": "14.834", "QPlogPo_w": "0.841", "QPlogS": "-3.715", "CIQPlogS": "-4.686", "QPlogHERG": "-5.597", "QPPCaco": "19.969", "QPlogBB": "-2.525", "QPPMDCK": "10.327", "QPlogKp": "-5.294", "IP_eV": "9.693", "EA_eV": "1.573", "metab": "4", "QPlogKhsa": "-0.326", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "55.144", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00037742" }, { "gkdb_id": "GKA39-26h", "pdb_name": "GKA39-26h", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK activation fold @ 10\u03bcM GKA= 2.6", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Chinese Academy of Medical Sciences (Beijing, CHINA)", "primaryreference": "Lu, J. et al. Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. ChemMedChem (2014)", "doi": "doi:10.1002\/cmdc.201400009", "indexval": "1036", "pubchem_id": "71483758", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenyl]-N-quinolin-2-ylacetamide", "smiles": "O=C(Cc1ccc(cc1[N+](=O)[O-])\/C=C\/1\\SC(=O)NC1=O)Nc1ccc2c(n1)cccc2", "inchi": "InChI=1S\/C21H14N4O5S\/c26-19(23-18-8-7-13-3-1-2-4-15(13)22-18)11-14-6-5-12(9-16(14)25(29)30)10-17-20(27)24-21(28)31-17\/h1-10H,11H2,(H,22,23,26)(H,24,27,28)\/b17-10-", "inchi-key": "BCWWNIPTHLMOIY-YVLHZVERSA-N", "molecularformula": "C21H14N4O5S", "molecularweight": "434.42", "heavyatoms": "31", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.05", "rotatablebonds": "6", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "122.05", "tpsa": "159.2", "ilogp": "1.9", "xlogp3": "3.4", "wlogp": "2.97", "mlogp": "1.52", "silicos-it_logp": "1.57", "consensus_logp": "2.27", "esol_logs": "-4.66", "esol_solubility_mg": "0.00947", "esol_solubility_mol": "0.0000218", "esol_class": "Moderately soluble", "ali_logs": "-6.42", "ali_solubility_mg": "0.000164", "ali_solubility_mol": "0.000000376", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.69", "silicos-it_solubility_mg": "0.0000881", "silicos-it_solubility_mol": "0.000000203", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.54", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "4", "leadlikeness_violations": "1", "synthetic_accessibility": "3.48", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "Yes", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.233", "SASA": "697.384", "FOSA": "49.805", "FISA": "253.38", "PISA": "362.74", "WPSA": "31.456", "volume": "1226.45", "donorHB": "2", "accptHB": "7.5", "dip_2_V": "0.031677", "ACxDN_5_SA": "0.0152091", "glob": "0.794563", "QPpolrz": "42.54", "QPlogPC16": "14.674", "QPlogPoct": "22.259", "QPlogPw": "14.592", "QPlogPo_w": "2.51", "QPlogS": "-5.383", "CIQPlogS": "-6.266", "QPlogHERG": "-6.586", "QPPCaco": "39.181", "QPlogBB": "-2.397", "QPPMDCK": "22.179", "QPlogKp": "-4.335", "IP_eV": "8.893", "EA_eV": "1.59", "metab": "2", "QPlogKhsa": "0.208", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "70.155", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "0", "Jm": "8.3063E-05" }, { "gkdb_id": "GKA39-26i", "pdb_name": "GKA39-26i", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK activation fold @ 10\u03bcM GKA= 1.7", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Chinese Academy of Medical Sciences (Beijing, CHINA)", "primaryreference": "Lu, J. et al. Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. 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Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. ChemMedChem (2014)", "doi": "doi:10.1002\/cmdc.201400009", "indexval": "1038", "pubchem_id": "71483733", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide", "smiles": "O=C(Cc1ccc(cc1[N+](=O)[O-])\/C=C\/1\\SC(=O)NC1=O)Nc1ncc(s1)C", "inchi": "InChI=1S\/C16H12N4O5S2\/c1-8-7-17-15(26-8)18-13(21)6-10-3-2-9(4-11(10)20(24)25)5-12-14(22)19-16(23)27-12\/h2-5,7H,6H2,1H3,(H,17,18,21)(H,19,22,23)\/b12-5-", "inchi-key": "YQEXYPYEEQNGEV-XGICHPGQSA-N", "molecularformula": "C16H12N4O5S2", "molecularweight": "404.42", "heavyatoms": "27", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.12", "rotatablebonds": "6", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "107.39", "tpsa": "187.5", "ilogp": "1.82", "xlogp3": "2.56", "wlogp": "2.18", "mlogp": "0.3", "silicos-it_logp": "1.72", "consensus_logp": "1.72", "esol_logs": "-3.87", "esol_solubility_mg": "0.0551", "esol_solubility_mol": "0.000136", "esol_class": "Soluble", "ali_logs": "-6.15", "ali_solubility_mg": "0.000289", "ali_solubility_mol": "0.000000715", "ali_class": "Poorly soluble", "silicos-it_logsw": "-4.7", "silicos-it_solubility_mg": "0.00803", "silicos-it_solubility_mol": "0.0000199", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.95", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "4", "leadlikeness_violations": "1", "synthetic_accessibility": "3.46", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.607", "SASA": "636.974", "FOSA": "144.99", "FISA": "253.33", "PISA": "156.36", "WPSA": "82.287", "volume": "1108.89", "donorHB": "2", "accptHB": "8", "dip_2_V": "0.101468", "ACxDN_5_SA": "0.0177617", "glob": "0.813397", "QPpolrz": "35.864", "QPlogPC16": "12.42", "QPlogPoct": "21.112", "QPlogPw": "13.553", "QPlogPo_w": "1.565", "QPlogS": "-4.453", "CIQPlogS": "-5.184", "QPlogHERG": "-5.297", "QPPCaco": "39.226", "QPlogBB": "-2.149", "QPPMDCK": "42.163", "QPlogKp": "-5.061", "IP_eV": "9.361", "EA_eV": "1.746", "metab": "4", "QPlogKhsa": "-0.157", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "64.633", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "0", "Jm": "0.00012363" }, { "gkdb_id": "GKA39-26k", "pdb_name": "GKA39-26k", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK activation fold @ 10\u03bcM GKA= 2.3", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Chinese Academy of Medical Sciences (Beijing, CHINA)", "primaryreference": "Lu, J. et al. Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. 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Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. ChemMedChem (2014)", "doi": "doi:10.1002\/cmdc.201400009", "indexval": "1040", "pubchem_id": "71483757", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "N-(1,3-benzothiazol-2-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenyl]acetamide", "smiles": "O=C1NC(=O)\/C(=C\/c2ccc(c(c2)[N+](=O)[O-])CC(=O)Nc2nc3c(s2)cccc3)\/S1", "inchi": "InChI=1S\/C19H12N4O5S2\/c24-16(21-18-20-12-3-1-2-4-14(12)29-18)9-11-6-5-10(7-13(11)23(27)28)8-15-17(25)22-19(26)30-15\/h1-8H,9H2,(H,20,21,24)(H,22,25,26)\/b15-8-", "inchi-key": "DGCBPJWNIQFVMJ-NVNXTCNLSA-N", "molecularformula": "C19H12N4O5S2", "molecularweight": "440.45", "heavyatoms": "30", "aromaticheavyatoms": "15", "stereocentres": "0", "fractioncsp3": "0.05", "rotatablebonds": "6", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "119.93", "tpsa": "187.5", "ilogp": "1.43", "xlogp3": "3.59", "wlogp": "3.03", "mlogp": "1.37", "silicos-it_logp": "2.21", "consensus_logp": "2.33", "esol_logs": "-4.81", "esol_solubility_mg": "0.00688", "esol_solubility_mol": "0.0000156", "esol_class": "Moderately soluble", "ali_logs": "-7.21", "ali_solubility_mg": "0.0000269", "ali_solubility_mol": "0.000000061", "ali_class": "Poorly soluble", "silicos-it_logsw": "-5.96", "silicos-it_solubility_mg": "0.000486", "silicos-it_solubility_mol": "0.0000011", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.44", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "4", "leadlikeness_violations": "2", "synthetic_accessibility": "3.52", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "Yes", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "1.266", "SASA": "674.818", "FOSA": "51.625", "FISA": "258.48", "PISA": "288.04", "WPSA": "76.666", "volume": "1189.49", "donorHB": "2", "accptHB": "8", "dip_2_V": "0.001347", "ACxDN_5_SA": "0.0167656", "glob": "0.804550", "QPpolrz": "40.348", "QPlogPC16": "14.129", "QPlogPoct": "21.506", "QPlogPw": "14.573", "QPlogPo_w": "2.144", "QPlogS": "-5.046", "CIQPlogS": "-6.133", "QPlogHERG": "-6.068", "QPPCaco": "35.05", "QPlogBB": "-2.272", "QPPMDCK": "34.778", "QPlogKp": "-4.693", "IP_eV": "9.133", "EA_eV": "1.716", "metab": "3", "QPlogKhsa": "0.034", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "67.146", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "20", "noncon": "0", "Jm": "8.03495E-0" }, { "gkdb_id": "GKA39-27a", "pdb_name": "GKA39-27a", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK activation fold @ 10\u03bcM GKA= 2.8", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Chinese Academy of Medical Sciences (Beijing, CHINA)", "primaryreference": "Lu, J. et al. Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. ChemMedChem (2014)", "doi": "doi:10.1002\/cmdc.201400009", "indexval": "1041", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "Isopropyl-6-(2-(2-amino-4-((2,4-dioxothiazolidin-5-yl)methyl)phenyl)acetamido)-nicotinate", "smiles": "O=C(Cc1ccc(cc1[N+](=O)[O-])CC1SC(=O)NC1=O)Nc1ccc(cn1)C(=O)OC(C)C", "inchi": "InChI=1S\/C21H20N4O7S\/c1-11(2)32-20(28)14-5-6-17(22-10-14)23-18(26)9-13-4-3-12(7-15(13)25(30)31)8-16-19(27)24-21(29)33-16\/h3-7,10-11,16H,8-9H2,1-2H3,(H,22,23,26)(H,24,27,29)", "inchi-key": "WDMJYCWZGFEFDO-UHFFFAOYSA-N", "molecularformula": "C21H20N4O7S", "molecularweight": "472.47", "heavyatoms": "33", "aromaticheavyatoms": "12", "stereocentres": "", "fractioncsp3": "0.29", "rotatablebonds": "10", "h-bondacceptors": "8", "h-bonddonors": "2", "molarrefractivity": "125.12", "tpsa": "185.5", "ilogp": "2.12", "xlogp3": "2.58", "wlogp": "2.06", "mlogp": "0.97", "silicos-it_logp": "1.1", "consensus_logp": "1.77", "esol_logs": "-4", "esol_solubility_mg": "0.0468", "esol_solubility_mol": "0.0000991", "esol_class": "Moderately soluble", "ali_logs": "-6.13", "ali_solubility_mg": "0.000354", "ali_solubility_mol": "0.000000749", "ali_class": "Poorly soluble", "silicos-it_logsw": "-5.63", "silicos-it_solubility_mg": "0.00109", "silicos-it_solubility_mol": "0.00000232", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.35", "lipinski_violations": "1", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "3", "leadlikeness_violations": "2", "synthetic_accessibility": "3.98", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "7.596", "SASA": "741.18", "FOSA": "253.00", "FISA": "271.71", "PISA": "191.58", "WPSA": "24.878", "volume": "1331.52", "donorHB": "2", "accptHB": "9.5", "dip_2_V": "0.043338", "ACxDN_5_SA": "0.0181265", "glob": "0.789720", "QPpolrz": "43.826", "QPlogPC16": "14.565", "QPlogPoct": "23.671", "QPlogPw": "15.185", "QPlogPo_w": "1.998", "QPlogS": "-5.103", "CIQPlogS": "-5.94", "QPlogHERG": "-5.848", "QPPCaco": "26.255", "QPlogBB": "-2.762", "QPPMDCK": "13.243", "QPlogKp": "-5.084", "IP_eV": "9.487", "EA_eV": "1.245", "metab": "5", "QPlogKhsa": "0.019", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "51.089", "SAfluorine": "0", "SAamideO": "0", "NandO": "11", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "1", "Jm": "3.06865E-0" }, { "gkdb_id": "GKA39-27b", "pdb_name": "GKA39-27b", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK activation fold @ 10\u03bcM GKA= 3.3", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Chinese Academy of Medical Sciences (Beijing, CHINA)", "primaryreference": "Lu, J. et al. Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. ChemMedChem (2014)", "doi": "doi:10.1002\/cmdc.201400009", "indexval": "1042", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "2-(2-amino-4-((2,4-dioxothiazolidin-5-yl)methyl)phenyl)-N-(4-methylthiazol-2-yl)-acetamide", "smiles": "O=C(Cc1ccc(cc1[N+](=O)[O-])CC1SC(=O)NC1=O)Nc1scc(n1)C", "inchi": "InChI=1S\/C16H14N4O5S2\/c1-8-7-26-15(17-8)18-13(21)6-10-3-2-9(4-11(10)20(24)25)5-12-14(22)19-16(23)27-12\/h2-4,7,12H,5-6H2,1H3,(H,17,18,21)(H,19,22,23)", "inchi-key": "RMOCYQGREPBYGI-UHFFFAOYSA-N", "molecularformula": "C16H14N4O5S2", "molecularweight": "406.44", "heavyatoms": "27", "aromaticheavyatoms": "11", "stereocentres": "", "fractioncsp3": "0.25", "rotatablebonds": "7", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "107.07", "tpsa": "187.5", "ilogp": "1.48", "xlogp3": "2.43", "wlogp": "1.86", "mlogp": "0.37", "silicos-it_logp": "1.62", "consensus_logp": "1.55", "esol_logs": "-3.73", "esol_solubility_mg": "0.0756", "esol_solubility_mol": "0.000186", "esol_class": "Soluble", "ali_logs": "-6.01", "ali_solubility_mg": "0.000397", "ali_solubility_mol": "0.000000976", "ali_class": "Poorly soluble", "silicos-it_logsw": "-4.84", "silicos-it_solubility_mg": "0.00582", "silicos-it_solubility_mol": "0.0000143", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.05", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "3", "leadlikeness_violations": "1", "synthetic_accessibility": "3.73", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.863", "SASA": "636.277", "FOSA": "172.83", "FISA": "246.47", "PISA": "138.52", "WPSA": "78.443", "volume": "1120.11", "donorHB": "2", "accptHB": "8", "dip_2_V": "0.070129", "ACxDN_5_SA": "0.0177811", "glob": "0.819773", "QPpolrz": "36.143", "QPlogPC16": "12.329", "QPlogPoct": "20.725", "QPlogPw": "13.382", "QPlogPo_w": "1.651", "QPlogS": "-4.425", "CIQPlogS": "-5.159", "QPlogHERG": "-5.109", "QPPCaco": "45.56", "QPlogBB": "-2.051", "QPPMDCK": "47.223", "QPlogKp": "-4.998", "IP_eV": "9.304", "EA_eV": "1.085", "metab": "6", "QPlogKhsa": "-0.123", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "66.3", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "1", "Jm": "0.00015339" }, { "gkdb_id": "GKA39-27c", "pdb_name": "GKA39-27c", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK activation fold @ 10\u03bcM GKA= 2.6", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Chinese Academy of Medical Sciences (Beijing, CHINA)", "primaryreference": "Lu, J. et al. Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. ChemMedChem (2014)", "doi": "doi:10.1002\/cmdc.201400009", "indexval": "1043", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "2-(2-amino-4-((2,4-dioxothiazolidin-5-yl)methyl)phenyl)-N-(5-methylisoxazol-3-yl)acetamide", "smiles": "O=C(Cc1ccc(cc1[N+](=O)[O-])CC1SC(=O)NC1=O)Nc1noc(c1)C", "inchi": "InChI=1S\/C16H14N4O6S\/c1-8-4-13(19-26-8)17-14(21)7-10-3-2-9(5-11(10)20(24)25)6-12-15(22)18-16(23)27-12\/h2-5,12H,6-7H2,1H3,(H,17,19,21)(H,18,22,23)", "inchi-key": "UVSKSCIQGYMTHN-UHFFFAOYSA-N", "molecularformula": "C16H14N4O6S", "molecularweight": "390.37", "heavyatoms": "27", "aromaticheavyatoms": "11", "stereocentres": "", "fractioncsp3": "0.25", "rotatablebonds": "7", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "101.46", "tpsa": "172.4", "ilogp": "1.4", "xlogp3": "1.84", "wlogp": "1.39", "mlogp": "0.41", "silicos-it_logp": "0.37", "consensus_logp": "1.08", "esol_logs": "-3.26", "esol_solubility_mg": "0.215", "esol_solubility_mol": "0.000551", "esol_class": "Soluble", "ali_logs": "-5.08", "ali_solubility_mg": "0.00324", "ali_solubility_mol": "0.00000829", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.8", "silicos-it_solubility_mg": "0.00614", "silicos-it_solubility_mol": "0.0000157", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.37", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "3", "leadlikeness_violations": "1", "synthetic_accessibility": "3.78", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.602", "SASA": "626.68", "FOSA": "176.64", "FISA": "285.23", "PISA": "140.10", "WPSA": "24.695", "volume": "1096.42", "donorHB": "2", "accptHB": "8", "dip_2_V": "0.084090", "ACxDN_5_SA": "0.0180534", "glob": "0.820550", "QPpolrz": "35.21", "QPlogPC16": "12.007", "QPlogPoct": "20.515", "QPlogPw": "13.615", "QPlogPo_w": "1.037", "QPlogS": "-4.036", "CIQPlogS": "-4.846", "QPlogHERG": "-5.104", "QPPCaco": "19.546", "QPlogBB": "-2.562", "QPPMDCK": "9.604", "QPlogKp": "-5.707", "IP_eV": "9.755", "EA_eV": "1.037", "metab": "5", "QPlogKhsa": "-0.18", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "56.127", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "16", "noncon": "1", "Jm": "7.05579E-0" }, { "gkdb_id": "GKA39-4a", "pdb_name": "GKA39-4a", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK activation fold @ 10\u03bcM GKA= 1.9", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Chinese Academy of Medical Sciences (Beijing, CHINA)", "primaryreference": "Lu, J. et al. Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. ChemMedChem (2014)", "doi": "doi:10.1002\/cmdc.201400009", "indexval": "1016", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "(E)-3-((2,4-dioxothiazolidin-5-ylidene)methyl)-N-(pyridin-2-yl)benzamide", "smiles": "O=C1NC(=O)\/C(=C\/c2cccc(c2)C(=O)Nc2ccccn2)\/S1", "inchi": "InChI=1S\/C16H11N3O3S\/c20-14(18-13-6-1-2-7-17-13)11-5-3-4-10(8-11)9-12-15(21)19-16(22)23-12\/h1-9H,(H,17,18,20)(H,19,21,22)\/b12-9-", "inchi-key": "IEXVILGDNHZPRI-XFXZXTDPSA-N", "molecularformula": "C16H11N3O3S", "molecularweight": "325.34", "heavyatoms": "23", "aromaticheavyatoms": "12", "stereocentres": "", "fractioncsp3": "0", "rotatablebonds": "4", "h-bondacceptors": "4", "h-bonddonors": "2", "molarrefractivity": "91.14", "tpsa": "113.4", "ilogp": "1.19", "xlogp3": "2.29", "wlogp": "1.98", "mlogp": "1.41", "silicos-it_logp": "2.33", "consensus_logp": "1.84", "esol_logs": "-3.42", "esol_solubility_mg": "0.123", "esol_solubility_mol": "0.000379", "esol_class": "Soluble", "ali_logs": "-4.31", "ali_solubility_mg": "0.0159", "ali_solubility_mol": "0.000049", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.32", "silicos-it_solubility_mg": "0.00156", "silicos-it_solubility_mol": "0.0000048", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-6.66", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "0", "synthetic_accessibility": "3.02", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "3.461", "SASA": "548.833", "FOSA": "17.421", "FISA": "188.96", "PISA": "320.90", "WPSA": "21.536", "volume": "951.966", "donorHB": "2", "accptHB": "6.5", "dip_2_V": "0.012586", "ACxDN_5_SA": "0.016749", "glob": "0.852718", "QPpolrz": "32.44", "QPlogPC16": "11.249", "QPlogPoct": "17.696", "QPlogPw": "12.965", "QPlogPo_w": "1.578", "QPlogS": "-2.919", "CIQPlogS": "-4.267", "QPlogHERG": "-5.446", "QPPCaco": "159.927", "QPlogBB": "-1.357", "QPPMDCK": "89.507", "QPlogKp": "-3.488", "IP_eV": "9.261", "EA_eV": "1.515", "metab": "2", "QPlogKhsa": "-0.17", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "75.629", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.03138987" }, { "gkdb_id": "GKA39-4b", "pdb_name": "GKA39-4b", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK activation fold @ 10\u03bcM GKA= 2", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Chinese Academy of Medical Sciences (Beijing, CHINA)", "primaryreference": "Lu, J. et al. Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. 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Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. ChemMedChem (2014)", "doi": "doi:10.1002\/cmdc.201400009", "indexval": "1018", "pubchem_id": "16392076", "chembl_id": "", "zinc_id": "ZINC000096924976", "bindingdb id": "", "iupac name": "4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-pyridin-2-ylbenzamide", "smiles": "O=C1NC(=O)\/C(=C\/c2ccc(cc2)C(=O)Nc2ccccn2)\/S1", "inchi": "InChI=1S\/C16H11N3O3S\/c20-14(18-13-3-1-2-8-17-13)11-6-4-10(5-7-11)9-12-15(21)19-16(22)23-12\/h1-9H,(H,17,18,20)(H,19,21,22)\/b12-9-", "inchi-key": "FTDWVKLEFWTHIE-XFXZXTDPSA-N", "molecularformula": "C16H11N3O3S", "molecularweight": "325.34", "heavyatoms": "23", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0", "rotatablebonds": "4", "h-bondacceptors": "4", "h-bonddonors": "2", "molarrefractivity": "91.14", "tpsa": "113.4", "ilogp": "1.16", "xlogp3": "2.29", "wlogp": "1.98", "mlogp": "1.41", "silicos-it_logp": "2.33", "consensus_logp": "1.83", "esol_logs": "-3.42", "esol_solubility_mg": "0.123", "esol_solubility_mol": "0.000379", "esol_class": "Soluble", "ali_logs": "-4.31", "ali_solubility_mg": "0.0159", "ali_solubility_mol": "0.000049", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.32", "silicos-it_solubility_mg": "0.00156", "silicos-it_solubility_mol": "0.0000048", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-6.66", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "0", "synthetic_accessibility": "2.95", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.092", "SASA": "561.533", "FOSA": "17.421", "FISA": "192.44", "PISA": "320.21", "WPSA": "31.456", "volume": "958.765", "donorHB": "2", "accptHB": "6.5", "dip_2_V": "0.017464", "ACxDN_5_SA": "0.0163702", "glob": "0.837396", "QPpolrz": "32.705", "QPlogPC16": "11.353", "QPlogPoct": "17.873", "QPlogPw": "13.018", "QPlogPo_w": "1.596", "QPlogS": "-3.058", "CIQPlogS": "-4.267", "QPlogHERG": "-5.69", "QPPCaco": "148.238", "QPlogBB": "-1.43", "QPPMDCK": "93.448", "QPlogKp": "-3.554", "IP_eV": "9.317", "EA_eV": "1.491", "metab": "2", "QPlogKhsa": "-0.167", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "75.149", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.01528396" }, { "gkdb_id": "GKA39-8b", "pdb_name": "GKA39-8b", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK activation fold @ 10\u03bcM GKA= 2.2", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Chinese Academy of Medical Sciences (Beijing, CHINA)", "primaryreference": "Lu, J. et al. Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. 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Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. ChemMedChem (2014)", "doi": "doi:10.1002\/cmdc.201400009", "indexval": "1020", "pubchem_id": "17564990", "chembl_id": "", "zinc_id": "ZINC000096926497", "bindingdb id": "", "iupac name": "4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-(1,3-thiazol-2-yl)benzamide", "smiles": "O=C1S\/C(=C\\c2ccc(cc2)C(=O)Nc2nccs2)\/C(=O)N1", "inchi": "InChI=1S\/C14H9N3O3S2\/c18-11(16-13-15-5-6-21-13)9-3-1-8(2-4-9)7-10-12(19)17-14(20)22-10\/h1-7H,(H,15,16,18)(H,17,19,20)\/b10-7-", "inchi-key": "ARJKESXJPDDZJP-YFHOEESVSA-N", "molecularformula": "C14H9N3O3S2", "molecularweight": "331.37", "heavyatoms": "22", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0", "rotatablebonds": "4", "h-bondacceptors": "4", "h-bonddonors": "2", "molarrefractivity": "89.02", "tpsa": "141.7", "ilogp": "1.36", "xlogp3": "2.4", "wlogp": "2.04", "mlogp": "0.94", "silicos-it_logp": "2.98", "consensus_logp": "1.94", "esol_logs": "-3.51", "esol_solubility_mg": "0.102", "esol_solubility_mol": "0.000307", "esol_class": "Soluble", "ali_logs": "-5.02", "ali_solubility_mg": "0.00318", "ali_solubility_mol": "0.00000961", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.58", "silicos-it_solubility_mg": "0.00864", "silicos-it_solubility_mol": "0.0000261", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-6.62", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "0", "synthetic_accessibility": "3.05", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "3.388", "SASA": "546.237", "FOSA": "17.421", "FISA": "197.93", "PISA": "247.65", "WPSA": "83.228", "volume": "928.182", "donorHB": "2", "accptHB": "7", "dip_2_V": "0.012363", "ACxDN_5_SA": "0.0181231", "glob": "0.842440", "QPpolrz": "30.789", "QPlogPC16": "10.958", "QPlogPoct": "17.578", "QPlogPw": "13.036", "QPlogPo_w": "1.448", "QPlogS": "-2.902", "CIQPlogS": "-4.143", "QPlogHERG": "-5.263", "QPPCaco": "131.48", "QPlogBB": "-1.333", "QPPMDCK": "157.711", "QPlogKp": "-3.911", "IP_eV": "9.365", "EA_eV": "1.547", "metab": "1", "QPlogKhsa": "-0.313", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "73.347", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "0", "Jm": "0.00968487" }, { "gkdb_id": "GKA39-8d", "pdb_name": "GKA39-8d", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK activation fold @ 10\u03bcM GKA= 1.8", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Chinese Academy of Medical Sciences (Beijing, CHINA)", "primaryreference": "Lu, J. et al. Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. ChemMedChem (2014)", "doi": "doi:10.1002\/cmdc.201400009", "indexval": "1021", "pubchem_id": "35024794", "chembl_id": "", "zinc_id": "ZINC000027643105", "bindingdb id": "", "iupac name": "4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-(5-methylpyridin-2-yl)benzamide", "smiles": "O=C1NC(=O)\/C(=C\/c2ccc(cc2)C(=O)Nc2ccc(cn2)C)\/S1", "inchi": "InChI=1S\/C17H13N3O3S\/c1-10-2-7-14(18-9-10)19-15(21)12-5-3-11(4-6-12)8-13-16(22)20-17(23)24-13\/h2-9H,1H3,(H,18,19,21)(H,20,22,23)\/b13-8-", "inchi-key": "VLICSOFLFMRRQK-JYRVWZFOSA-N", "molecularformula": "C17H13N3O3S", "molecularweight": "339.37", "heavyatoms": "24", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.06", "rotatablebonds": "4", "h-bondacceptors": "4", "h-bonddonors": "2", "molarrefractivity": "96.1", "tpsa": "113.4", "ilogp": "1.49", "xlogp3": "2.66", "wlogp": "2.29", "mlogp": "1.66", "silicos-it_logp": "2.84", "consensus_logp": "2.19", "esol_logs": "-3.73", "esol_solubility_mg": "0.0638", "esol_solubility_mol": "0.000188", "esol_class": "Soluble", "ali_logs": "-4.69", "ali_solubility_mg": "0.00686", "ali_solubility_mol": "0.0000202", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.7", "silicos-it_solubility_mg": "0.000682", "silicos-it_solubility_mol": "0.00000201", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-6.48", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "0", "synthetic_accessibility": "3.05", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.242", "SASA": "593.086", "FOSA": "105.38", "FISA": "192.44", "PISA": "263.79", "WPSA": "31.456", "volume": "1017.80", "donorHB": "2", "accptHB": "6.5", "dip_2_V": "0.017676", "ACxDN_5_SA": "0.0154992", "glob": "0.825067", "QPpolrz": "34.529", "QPlogPC16": "11.509", "QPlogPoct": "18.393", "QPlogPw": "12.71", "QPlogPo_w": "1.806", "QPlogS": "-3.771", "CIQPlogS": "-4.537", "QPlogHERG": "-5.621", "QPPCaco": "148.238", "QPlogBB": "-1.485", "QPPMDCK": "93.448", "QPlogKp": "-3.753", "IP_eV": "9.179", "EA_eV": "1.48", "metab": "2", "QPlogKhsa": "-0.033", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "76.376", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00311143" }, { "gkdb_id": "GKA39-8e", "pdb_name": "GKA39-8e", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK activation fold @ 10\u03bcM GKA= 1.6", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Chinese Academy of Medical Sciences (Beijing, CHINA)", "primaryreference": "Lu, J. et al. Design, synthesis, and activity evaluation of GK\/PPAR\u03b3 Dual-target-directed ligands as hypoglycemic agents. ChemMedChem (2014)", "doi": "doi:10.1002\/cmdc.201400009", "indexval": "1022", "pubchem_id": "98328731", "chembl_id": "", "zinc_id": "ZINC000102578914", "bindingdb id": "", "iupac name": "4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide", "smiles": "O=C(c1ccc(cc1)\/C=C\/1\\SC(=O)NC1=O)Nc1noc(c1)C", "inchi": "InChI=1S\/C15H11N3O4S\/c1-8-6-12(18-22-8)16-13(19)10-4-2-9(3-5-10)7-11-14(20)17-15(21)23-11\/h2-7H,1H3,(H,16,18,19)(H,17,20,21)\/b11-7-", "inchi-key": "NHRXRXVNKRMWGF-XFFZJAGNSA-N", "molecularformula": "C15H11N3O4S", "molecularweight": "329.33", "heavyatoms": "23", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.07", "rotatablebonds": "4", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "88.37", "tpsa": "126.6", "ilogp": "1.73", "xlogp3": "2.21", "wlogp": "1.88", "mlogp": "1.21", "silicos-it_logp": "2.24", "consensus_logp": "1.85", "esol_logs": "-3.36", "esol_solubility_mg": "0.142", "esol_solubility_mol": "0.000432", "esol_class": "Soluble", "ali_logs": "-4.5", "ali_solubility_mg": "0.0103", "ali_solubility_mol": "0.0000314", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.92", "silicos-it_solubility_mg": "0.00399", "silicos-it_solubility_mol": "0.0000121", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-6.74", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "0", "synthetic_accessibility": "3.2", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.248", "SASA": "568.653", "FOSA": "114.11", "FISA": "228.25", "PISA": "194.82", "WPSA": "31.456", "volume": "964.324", "donorHB": "2", "accptHB": "7", "dip_2_V": "0.040479", "ACxDN_5_SA": "0.0174087", "glob": "0.830104", "QPpolrz": "31.73", "QPlogPC16": "10.756", "QPlogPoct": "18.068", "QPlogPw": "12.918", "QPlogPo_w": "1.239", "QPlogS": "-3.206", "CIQPlogS": "-4.104", "QPlogHERG": "-5.21", "QPPCaco": "67.822", "QPlogBB": "-1.809", "QPPMDCK": "40.134", "QPlogKp": "-4.656", "IP_eV": "9.71", "EA_eV": "1.529", "metab": "1", "QPlogKhsa": "-0.239", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "66.977", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "0", "Jm": "0.0012909" }, { "gkdb_id": "GKA40-15a", "pdb_name": "GKA40-15a", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.103", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =1.78 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Discovery of 3-(4-methanesulfonylphenoxy)-N-[1-(2-methoxy-ethoxymethyl)-1H- pyrazol-3-yl]-5-(3-methylpyridin-2-yl)-benzamide as a novel glucokinase activator (GKA) for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. (2014)", "doi": "doi:10.1016\/j.bmc.2014.02.009", "indexval": "1044", "pubchem_id": "142720283", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "N-cyclopropyl-5-methyl-2-[[3-(3-methylpyridin-2-yl)-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide", "smiles": "O=C(c1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1ncccc1C)Nc1nc(c(s1)C)C(=O)NC1CC1", "inchi": "InChI=1S\/C28H26N4O5S2\/c1-16-5-4-12-29-24(16)18-13-19(15-22(14-18)37-21-8-10-23(11-9-21)39(3,35)36)26(33)32-28-31-25(17(2)38-28)27(34)30-20-6-7-20\/h4-5,8-15,20H,6-7H2,1-3H3,(H,30,34)(H,31,32,33)", "inchi-key": "IZOUDOXRSHDYLB-UHFFFAOYSA-N", "molecularformula": "C28H26N4O5S2", "molecularweight": "562.66", "heavyatoms": "39", "aromaticheavyatoms": "23", "stereocentres": "0", "fractioncsp3": "0.21", "rotatablebonds": "10", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "149.6", "tpsa": "163.9", "ilogp": "3.14", "xlogp3": "4.41", "wlogp": "5.99", "mlogp": "2.09", "silicos-it_logp": "5.32", "consensus_logp": "4.19", "esol_logs": "-5.88", "esol_solubility_mg": "0.000736", "esol_solubility_mol": "0.00000131", "esol_class": "Moderately soluble", "ali_logs": "-7.57", "ali_solubility_mg": "0.0000151", "ali_solubility_mol": "2.69E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.65", "silicos-it_solubility_mg": "0.000000127", "silicos-it_solubility_mol": "2.25E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.6", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.1", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.394", "SASA": "919.603", "FOSA": "365.23", "FISA": "189.20", "PISA": "320.09", "WPSA": "45.065", "volume": "1663.35", "donorHB": "2", "accptHB": "12", "dip_2_V": "0.017491", "ACxDN_5_SA": "0.0184542", "glob": "0.738280", "QPpolrz": "58.334", "QPlogPC16": "18.532", "QPlogPoct": "29.475", "QPlogPw": "18.397", "QPlogPo_w": "3.759", "QPlogS": "-7.296", "CIQPlogS": "-6.968", "QPlogHERG": "-7.293", "QPPCaco": "159.092", "QPlogBB": "-2.122", "QPPMDCK": "119.754", "QPlogKp": "-3.111", "IP_eV": "9.232", "EA_eV": "1.146", "metab": "4", "QPlogKhsa": "0.328", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "75.402", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "3", "in56": "23", "noncon": "3", "Jm": "2.20463E-0" }, { "gkdb_id": "GKA40-15b", "pdb_name": "GKA40-15b", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.005", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =4.35 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Discovery of 3-(4-methanesulfonylphenoxy)-N-[1-(2-methoxy-ethoxymethyl)-1H- pyrazol-3-yl]-5-(3-methylpyridin-2-yl)-benzamide as a novel glucokinase activator (GKA) for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. (2014)", "doi": "doi:10.1016\/j.bmc.2014.02.009", "indexval": "1045", "pubchem_id": "142720286", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "N-ethyl-5-methyl-2-[[3-(3-methylpyridin-2-yl)-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide", "smiles": "CCNC(=O)c1nc(sc1C)NC(=O)c1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1ncccc1C", "inchi": "InChI=1S\/C27H26N4O5S2\/c1-5-28-26(33)24-17(3)37-27(30-24)31-25(32)19-13-18(23-16(2)7-6-12-29-23)14-21(15-19)36-20-8-10-22(11-9-20)38(4,34)35\/h6-15H,5H2,1-4H3,(H,28,33)(H,30,31,32)", "inchi-key": "WKGLPPYMMYQJJY-UHFFFAOYSA-N", "molecularformula": "C27H26N4O5S2", "molecularweight": "550.65", "heavyatoms": "38", "aromaticheavyatoms": "23", "stereocentres": "0", "fractioncsp3": "0.19", "rotatablebonds": "10", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "146.9", "tpsa": "163.9", "ilogp": "3.72", "xlogp3": "4.22", "wlogp": "5.91", "mlogp": "2.16", "silicos-it_logp": "5.3", "consensus_logp": "4.26", "esol_logs": "-5.7", "esol_solubility_mg": "0.0011", "esol_solubility_mol": "0.00000199", "esol_class": "Moderately soluble", "ali_logs": "-7.37", "ali_solubility_mg": "0.0000233", "ali_solubility_mol": "4.23E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.86", "silicos-it_solubility_mg": "7.69E-08", "silicos-it_solubility_mol": "1.40E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.66", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.09", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.993", "SASA": "908.04", "FOSA": "364.40", "FISA": "193.20", "PISA": "313.63", "WPSA": "36.795", "volume": "1642.67", "donorHB": "2", "accptHB": "12", "dip_2_V": "0.060791", "ACxDN_5_SA": "0.0186892", "glob": "0.741470", "QPpolrz": "57.444", "QPlogPC16": "18.227", "QPlogPoct": "29.738", "QPlogPw": "18.349", "QPlogPo_w": "3.568", "QPlogS": "-7.064", "CIQPlogS": "-6.924", "QPlogHERG": "-7.211", "QPPCaco": "145.796", "QPlogBB": "-2.171", "QPPMDCK": "98.18", "QPlogKp": "-3.207", "IP_eV": "9.182", "EA_eV": "1.092", "metab": "4", "QPlogKhsa": "0.278", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "73.603", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "0", "Jm": "2.94598E-0" }, { "gkdb_id": "GKA40-16a", "pdb_name": "GKA40-16a", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.095", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =0.201 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Discovery of 3-(4-methanesulfonylphenoxy)-N-[1-(2-methoxy-ethoxymethyl)-1H- pyrazol-3-yl]-5-(3-methylpyridin-2-yl)-benzamide as a novel glucokinase activator (GKA) for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. (2014)", "doi": "doi:10.1016\/j.bmc.2014.02.009", "indexval": "1046", "pubchem_id": "76685222", "chembl_id": "CHEMBL3235145", "zinc_id": "ZINC000169306737", "bindingdb id": "BDBM50008280", "iupac name": "3-(3-methylpyridin-2-yl)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide", "smiles": "O=C(c1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1ncccc1C)Nc1nccs1", "inchi": "InChI=1S\/C23H19N3O4S2\/c1-15-4-3-9-24-21(15)16-12-17(22(27)26-23-25-10-11-31-23)14-19(13-16)30-18-5-7-20(8-6-18)32(2,28)29\/h3-14H,1-2H3,(H,25,26,27)", "inchi-key": "NUKLCFPZRXALBO-UHFFFAOYSA-N", "molecularformula": "C23H19N3O4S2", "molecularweight": "465.54", "heavyatoms": "32", "aromaticheavyatoms": "23", "stereocentres": "0", "fractioncsp3": "0.09", "rotatablebonds": "7", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "124.14", "tpsa": "134.8", "ilogp": "2.99", "xlogp3": "3.84", "wlogp": "5.85", "mlogp": "2.29", "silicos-it_logp": "4.65", "consensus_logp": "3.93", "esol_logs": "-5.22", "esol_solubility_mg": "0.00283", "esol_solubility_mol": "0.00000609", "esol_class": "Moderately soluble", "ali_logs": "-6.37", "ali_solubility_mg": "0.000199", "ali_solubility_mol": "0.000000428", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.77", "silicos-it_solubility_mg": "0.000000785", "silicos-it_solubility_mol": "1.69E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.41", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.37", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.311", "SASA": "753.695", "FOSA": "134.59", "FISA": "168.84", "PISA": "411.60", "WPSA": "38.657", "volume": "1352.38", "donorHB": "1", "accptHB": "9.5", "dip_2_V": "0.078612", "ACxDN_5_SA": "0.0126046", "glob": "0.784697", "QPpolrz": "48.047", "QPlogPC16": "15.478", "QPlogPoct": "24.143", "QPlogPw": "14.993", "QPlogPo_w": "3.212", "QPlogS": "-5.576", "CIQPlogS": "-6.226", "QPlogHERG": "-6.979", "QPPCaco": "248.166", "QPlogBB": "-1.531", "QPPMDCK": "178.607", "QPlogKp": "-2.605", "IP_eV": "9.333", "EA_eV": "1.016", "metab": "3", "QPlogKhsa": "0.11", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "88.612", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "23", "noncon": "0", "Jm": "0.00306956" }, { "gkdb_id": "GKA40-16b", "pdb_name": "GKA40-16b", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.238", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =1.95 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Discovery of 3-(4-methanesulfonylphenoxy)-N-[1-(2-methoxy-ethoxymethyl)-1H- pyrazol-3-yl]-5-(3-methylpyridin-2-yl)-benzamide as a novel glucokinase activator (GKA) for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. (2014)", "doi": "doi:10.1016\/j.bmc.2014.02.009", "indexval": "1047", "pubchem_id": "77107475", "chembl_id": "CHEMBL3235146", "zinc_id": "ZINC000169306739", "bindingdb id": "BDBM50008281", "iupac name": "N-(5-fluoro-1,3-thiazol-2-yl)-3-(3-methylpyridin-2-yl)-5-(4-methylsulfonylphenoxy)benzamide", "smiles": "Fc1cnc(s1)NC(=O)c1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1ncccc1C", "inchi": "InChI=1S\/C23H18FN3O4S2\/c1-14-4-3-9-25-21(14)15-10-16(22(28)27-23-26-13-20(24)32-23)12-18(11-15)31-17-5-7-19(8-6-17)33(2,29)30\/h3-13H,1-2H3,(H,26,27,28)", "inchi-key": "YKAPCJRKYCEQAQ-UHFFFAOYSA-N", "molecularformula": "C23H18FN3O4S2", "molecularweight": "483.54", "heavyatoms": "33", "aromaticheavyatoms": "23", "stereocentres": "0", "fractioncsp3": "0.09", "rotatablebonds": "7", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "124.09", "tpsa": "134.8", "ilogp": "2.74", "xlogp3": "4.28", "wlogp": "6.41", "mlogp": "2.67", "silicos-it_logp": "5.08", "consensus_logp": "4.23", "esol_logs": "-5.59", "esol_solubility_mg": "0.00125", "esol_solubility_mol": "0.00000258", "esol_class": "Moderately soluble", "ali_logs": "-6.82", "ali_solubility_mg": "0.0000724", "ali_solubility_mol": "0.00000015", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.03", "silicos-it_solubility_mg": "0.000000448", "silicos-it_solubility_mol": "9.27E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.21", "lipinski_violations": "0", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "2", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.46", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "11.56", "SASA": "763.029", "FOSA": "134.59", "FISA": "168.93", "PISA": "372.91", "WPSA": "86.593", "volume": "1368.24", "donorHB": "1", "accptHB": "9.5", "dip_2_V": "0.097676", "ACxDN_5_SA": "0.0124504", "glob": "0.781146", "QPpolrz": "48.312", "QPlogPC16": "15.039", "QPlogPoct": "24.661", "QPlogPw": "14.77", "QPlogPo_w": "3.445", "QPlogS": "-5.946", "CIQPlogS": "-6.59", "QPlogHERG": "-6.852", "QPPCaco": "247.693", "QPlogBB": "-1.431", "QPPMDCK": "326.286", "QPlogKp": "-2.743", "IP_eV": "9.463", "EA_eV": "1.223", "metab": "3", "QPlogKhsa": "0.149", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "89.965", "SAfluorine": "49.551", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "0", "Jm": "0.00098907" }, { "gkdb_id": "GKA40-18a", "pdb_name": "GKA40-18a", "ec50_2.5": "", "ec50_5": "", "ec50_10": "No activity (EC50= >50\u03bcM)", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =5.79 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Discovery of 3-(4-methanesulfonylphenoxy)-N-[1-(2-methoxy-ethoxymethyl)-1H- pyrazol-3-yl]-5-(3-methylpyridin-2-yl)-benzamide as a novel glucokinase activator (GKA) for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. (2014)", "doi": "doi:10.1016\/j.bmc.2014.02.009", "indexval": "1048", "pubchem_id": "160951064", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "N-[4-(diethylamino)-5-methyl-1,3-thiazol-2-yl]-3-(3-methylpyridin-2-yl)-5-(4-methylsulfonylphenoxy)benzamide", "smiles": "CCN(c1nc(sc1C)NC(=O)c1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1ncccc1C)CC", "inchi": "InChI=1S\/C28H30N4O4S2\/c1-6-32(7-2)26-19(4)37-28(30-26)31-27(33)21-15-20(25-18(3)9-8-14-29-25)16-23(17-21)36-22-10-12-24(13-11-22)38(5,34)35\/h8-17H,6-7H2,1-5H3,(H,30,31,33)", "inchi-key": "SVTNWFJSYFXNMJ-UHFFFAOYSA-N", "molecularformula": "C28H30N4O4S2", "molecularweight": "550.69", "heavyatoms": "38", "aromaticheavyatoms": "23", "stereocentres": "0", "fractioncsp3": "0.25", "rotatablebonds": "10", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "152.92", "tpsa": "138.1", "ilogp": "3.84", "xlogp3": "5.43", "wlogp": "7.01", "mlogp": "3.2", "silicos-it_logp": "5.71", "consensus_logp": "5.04", "esol_logs": "-6.46", "esol_solubility_mg": "0.00019", "esol_solubility_mol": "0.000000344", "esol_class": "Poorly soluble", "ali_logs": "-8.09", "ali_solubility_mg": "0.00000452", "ali_solubility_mol": "8.20E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.98", "silicos-it_solubility_mg": "5.73E-08", "silicos-it_solubility_mol": "1.04E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.8", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.24", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.367", "SASA": "906.083", "FOSA": "374.87", "FISA": "148.29", "PISA": "347.56", "WPSA": "35.338", "volume": "1655.69", "donorHB": "1", "accptHB": "11.5", "dip_2_V": "0.011516", "ACxDN_5_SA": "0.012692", "glob": "0.746993", "QPpolrz": "57.005", "QPlogPC16": "17.973", "QPlogPoct": "26.981", "QPlogPw": "15.871", "QPlogPo_w": "3.748", "QPlogS": "-5.54", "CIQPlogS": "-6.071", "QPlogHERG": "-8.01", "QPPCaco": "96.935", "QPlogBB": "-1.326", "QPPMDCK": "68.598", "QPlogKp": "-4.131", "IP_eV": "9.342", "EA_eV": "1.045", "metab": "5", "QPlogKhsa": "0.289", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "71.486", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "23", "noncon": "0", "Jm": "0.00011760" }, { "gkdb_id": "GKA40-18b", "pdb_name": "GKA40-18b", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.212", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =3.24 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Discovery of 3-(4-methanesulfonylphenoxy)-N-[1-(2-methoxy-ethoxymethyl)-1H- pyrazol-3-yl]-5-(3-methylpyridin-2-yl)-benzamide as a novel glucokinase activator (GKA) for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. (2014)", "doi": "doi:10.1016\/j.bmc.2014.02.009", "indexval": "1049", "pubchem_id": "77105090", "chembl_id": "CHEMBL3235150", "zinc_id": "ZINC000169306745", "bindingdb id": "BDBM50008296", "iupac name": "3-(3-methylpyridin-2-yl)-5-(4-methylsulfonylphenoxy)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide", "smiles": "O=C(c1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1ncccc1C)Nc1scc(n1)CN1CCOCC1", "inchi": "InChI=1S\/C28H28N4O5S2\/c1-19-4-3-9-29-26(19)20-14-21(16-24(15-20)37-23-5-7-25(8-6-23)39(2,34)35)27(33)31-28-30-22(18-38-28)17-32-10-12-36-13-11-32\/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,30,31,33)", "inchi-key": "UUCGNUHYQJOYNN-UHFFFAOYSA-N", "molecularformula": "C28H28N4O5S2", "molecularweight": "564.68", "heavyatoms": "39", "aromaticheavyatoms": "23", "stereocentres": "0", "fractioncsp3": "0.25", "rotatablebonds": "9", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "154.11", "tpsa": "147.3", "ilogp": "3.58", "xlogp3": "3.34", "wlogp": "5.15", "mlogp": "1.75", "silicos-it_logp": "4.94", "consensus_logp": "3.75", "esol_logs": "-5.29", "esol_solubility_mg": "0.00291", "esol_solubility_mol": "0.00000516", "esol_class": "Moderately soluble", "ali_logs": "-6.11", "ali_solubility_mg": "0.000437", "ali_solubility_mol": "0.000000774", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.25", "silicos-it_solubility_mg": "0.000000319", "silicos-it_solubility_mol": "5.65E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.37", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.12", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.926", "SASA": "903.242", "FOSA": "356.87", "FISA": "153.72", "PISA": "340.21", "WPSA": "52.427", "volume": "1653.43", "donorHB": "1", "accptHB": "13.2", "dip_2_V": "0.048188", "ACxDN_5_SA": "0.014614", "glob": "0.748660", "QPpolrz": "58.129", "QPlogPC16": "18.041", "QPlogPoct": "28.971", "QPlogPw": "17.973", "QPlogPo_w": "3.01", "QPlogS": "-5.188", "CIQPlogS": "-5.741", "QPlogHERG": "-7.948", "QPPCaco": "86.098", "QPlogBB": "-1.22", "QPPMDCK": "74.865", "QPlogKp": "-4.449", "IP_eV": "9.22", "EA_eV": "0.961", "metab": "6", "QPlogKhsa": "-0.004", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "66.241", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "29", "noncon": "4", "Jm": "0.00013034" }, { "gkdb_id": "GKA40-18c", "pdb_name": "GKA40-18c", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.688", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =3.44 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Discovery of 3-(4-methanesulfonylphenoxy)-N-[1-(2-methoxy-ethoxymethyl)-1H- pyrazol-3-yl]-5-(3-methylpyridin-2-yl)-benzamide as a novel glucokinase activator (GKA) for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. (2014)", "doi": "doi:10.1016\/j.bmc.2014.02.009", "indexval": "1050", "pubchem_id": "90655316", "chembl_id": "CHEMBL3235151", "zinc_id": "ZINC000169306746", "bindingdb id": "BDBM50008298", "iupac name": "N-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(3-methylpyridin-2-yl)-5-(4-methylsulfonylphenoxy)benzamide", "smiles": "CN1CCN(CC1)Cc1csc(n1)NC(=O)c1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1ncccc1C", "inchi": "InChI=1S\/C29H31N5O4S2\/c1-20-5-4-10-30-27(20)21-15-22(17-25(16-21)38-24-6-8-26(9-7-24)40(3,36)37)28(35)32-29-31-23(19-39-29)18-34-13-11-33(2)12-14-34\/h4-10,15-17,19H,11-14,18H2,1-3H3,(H,31,32,35)", "inchi-key": "QNNFXXIUYCESNQ-UHFFFAOYSA-N", "molecularformula": "C29H31N5O4S2", "molecularweight": "577.72", "heavyatoms": "40", "aromaticheavyatoms": "23", "stereocentres": "0", "fractioncsp3": "0.28", "rotatablebonds": "9", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "164.64", "tpsa": "141.3", "ilogp": "3.78", "xlogp3": "3.53", "wlogp": "4.69", "mlogp": "1.94", "silicos-it_logp": "4.58", "consensus_logp": "3.7", "esol_logs": "-5.48", "esol_solubility_mg": "0.00193", "esol_solubility_mol": "0.00000333", "esol_class": "Moderately soluble", "ali_logs": "-6.18", "ali_solubility_mg": "0.000379", "ali_solubility_mol": "0.000000657", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.21", "silicos-it_solubility_mg": "0.000000353", "silicos-it_solubility_mol": "6.11E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.32", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.27", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "2", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "5.359", "SASA": "952.21", "FOSA": "403.12", "FISA": "157.52", "PISA": "340.27", "WPSA": "51.285", "volume": "1731.23", "donorHB": "1", "accptHB": "13.5", "dip_2_V": "0.016589", "ACxDN_5_SA": "0.0141775", "glob": "0.732266", "QPpolrz": "61.243", "QPlogPC16": "18.975", "QPlogPoct": "29.728", "QPlogPw": "18.412", "QPlogPo_w": "2.794", "QPlogS": "-4.691", "CIQPlogS": "-4.83", "QPlogHERG": "-8.939", "QPPCaco": "19.766", "QPlogBB": "-0.954", "QPPMDCK": "16.639", "QPlogKp": "-6.581", "IP_eV": "9.241", "EA_eV": "0.951", "metab": "6", "QPlogKhsa": "0.123", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "53.541", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "29", "noncon": "4", "Jm": "3.08976E-0" }, { "gkdb_id": "GKA40-18d", "pdb_name": "GKA40-18d", "ec50_2.5": "", "ec50_5": "", "ec50_10": "2.43", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =5.43 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Discovery of 3-(4-methanesulfonylphenoxy)-N-[1-(2-methoxy-ethoxymethyl)-1H- pyrazol-3-yl]-5-(3-methylpyridin-2-yl)-benzamide as a novel glucokinase activator (GKA) for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. (2014)", "doi": "doi:10.1016\/j.bmc.2014.02.009", "indexval": "1051", "pubchem_id": "90655317", "chembl_id": "CHEMBL3235152", "zinc_id": "ZINC000169306748", "bindingdb id": "BDBM50008300", "iupac name": "N-[4-[[bis(2-methoxyethyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methylpyridin-2-yl)-5-(4-methylsulfonylphenoxy)benzamide", "smiles": "COCCN(Cc1csc(n1)NC(=O)c1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1ncccc1C)CCOC", "inchi": "InChI=1S\/C30H34N4O6S2\/c1-21-6-5-11-31-28(21)22-16-23(18-26(17-22)40-25-7-9-27(10-8-25)42(4,36)37)29(35)33-30-32-24(20-41-30)19-34(12-14-38-2)13-15-39-3\/h5-11,16-18,20H,12-15,19H2,1-4H3,(H,32,33,35)", "inchi-key": "ZZZTVFIRYKAQHZ-UHFFFAOYSA-N", "molecularformula": "C30H34N4O6S2", "molecularweight": "610.74", "heavyatoms": "42", "aromaticheavyatoms": "23", "stereocentres": "0", "fractioncsp3": "0.3", "rotatablebonds": "15", "h-bondacceptors": "9", "h-bonddonors": "1", "molarrefractivity": "163.01", "tpsa": "156.5", "ilogp": "3.68", "xlogp3": "3.42", "wlogp": "5.79", "mlogp": "1.37", "silicos-it_logp": "5.5", "consensus_logp": "3.95", "esol_logs": "-5.2", "esol_solubility_mg": "0.00389", "esol_solubility_mol": "0.00000636", "esol_class": "Moderately soluble", "ali_logs": "-6.39", "ali_solubility_mg": "0.00025", "ali_solubility_mol": "0.000000409", "ali_class": "Poorly soluble", "silicos-it_logsw": "-10.21", "silicos-it_solubility_mg": "3.74E-08", "silicos-it_solubility_mol": "6.12E-11", "silicos-it_class": "Insoluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.6", "lipinski_violations": "1", "ghose_violations": "4", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "2", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.47", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.533", "SASA": "983.039", "FOSA": "459.44", "FISA": "135.20", "PISA": "338.31", "WPSA": "50.08", "volume": "1822.04", "donorHB": "1", "accptHB": "14.9", "dip_2_V": "0.011276", "ACxDN_5_SA": "0.0151571", "glob": "0.733893", "QPpolrz": "61.006", "QPlogPC16": "19.611", "QPlogPoct": "30.05", "QPlogPw": "18.376", "QPlogPo_w": "3.423", "QPlogS": "-4.877", "CIQPlogS": "-5.855", "QPlogHERG": "-8.177", "QPPCaco": "129.029", "QPlogBB": "-1.432", "QPPMDCK": "112.545", "QPlogKp": "-3.538", "IP_eV": "9.046", "EA_eV": "0.833", "metab": "7", "QPlogKhsa": "-0.2", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "71.805", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "0", "Jm": "0.00234787" }, { "gkdb_id": "GKA40-18e", "pdb_name": "GKA40-18e", "ec50_2.5": "", "ec50_5": "", "ec50_10": "7.46", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =4.56 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Discovery of 3-(4-methanesulfonylphenoxy)-N-[1-(2-methoxy-ethoxymethyl)-1H- pyrazol-3-yl]-5-(3-methylpyridin-2-yl)-benzamide as a novel glucokinase activator (GKA) for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. (2014)", "doi": "doi:10.1016\/j.bmc.2014.02.009", "indexval": "1052", "pubchem_id": "77105092", "chembl_id": "CHEMBL3235153", "zinc_id": "ZINC000169306750", "bindingdb id": "BDBM50008301", "iupac name": "N-[4-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methylpyridin-2-yl)-5-(4-methylsulfonylphenoxy)benzamide", "smiles": "COCCN(Cc1csc(n1)NC(=O)c1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1ncccc1C)C", "inchi": "InChI=1S\/C28H30N4O5S2\/c1-19-6-5-11-29-26(19)20-14-21(16-24(15-20)37-23-7-9-25(10-8-23)39(4,34)35)27(33)31-28-30-22(18-38-28)17-32(2)12-13-36-3\/h5-11,14-16,18H,12-13,17H2,1-4H3,(H,30,31,33)", "inchi-key": "VOJUARBVNLARHP-UHFFFAOYSA-N", "molecularformula": "C28H30N4O5S2", "molecularweight": "566.69", "heavyatoms": "39", "aromaticheavyatoms": "23", "stereocentres": "0", "fractioncsp3": "0.25", "rotatablebonds": "12", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "152.31", "tpsa": "147.3", "ilogp": "3.89", "xlogp3": "3.57", "wlogp": "5.78", "mlogp": "1.75", "silicos-it_logp": "5.13", "consensus_logp": "4.02", "esol_logs": "-5.25", "esol_solubility_mg": "0.00321", "esol_solubility_mol": "0.00000566", "esol_class": "Moderately soluble", "ali_logs": "-6.35", "ali_solubility_mg": "0.000253", "ali_solubility_mol": "0.000000447", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.72", "silicos-it_solubility_mg": "0.000000108", "silicos-it_solubility_mol": "1.91E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.22", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.19", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.073", "SASA": "879.837", "FOSA": "368.96", "FISA": "138.17", "PISA": "334.04", "WPSA": "38.657", "volume": "1658.14", "donorHB": "1", "accptHB": "13.2", "dip_2_V": "0.061186", "ACxDN_5_SA": "0.0150028", "glob": "0.770037", "QPpolrz": "56.332", "QPlogPC16": "17.625", "QPlogPoct": "28.39", "QPlogPw": "17.102", "QPlogPo_w": "3.105", "QPlogS": "-4.235", "CIQPlogS": "-5.681", "QPlogHERG": "-7.572", "QPPCaco": "120.918", "QPlogBB": "-1.16", "QPPMDCK": "90.839", "QPlogKp": "-3.896", "IP_eV": "9.119", "EA_eV": "0.891", "metab": "6", "QPlogKhsa": "-0.1", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "69.442", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "23", "noncon": "0", "Jm": "0.00419427" }, { "gkdb_id": "GKA40-18f", "pdb_name": "GKA40-18f", "ec50_2.5": "", "ec50_5": "", "ec50_10": "No activity (EC50= >50\u03bcM)", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =3.08 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Discovery of 3-(4-methanesulfonylphenoxy)-N-[1-(2-methoxy-ethoxymethyl)-1H- pyrazol-3-yl]-5-(3-methylpyridin-2-yl)-benzamide as a novel glucokinase activator (GKA) for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. (2014)", "doi": "doi:10.1016\/j.bmc.2014.02.009", "indexval": "1053", "pubchem_id": "77105088", "chembl_id": "CHEMBL3235154", "zinc_id": "ZINC000169306753", "bindingdb id": "BDBM50008302", "iupac name": "3-(3-methylpyridin-2-yl)-5-(4-methylsulfonylphenoxy)-N-[4-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide", "smiles": "O=C(c1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1ncccc1C)Nc1scc(n1)CN1CCNCC1", "inchi": "InChI=1S\/C28H29N5O4S2\/c1-19-4-3-9-30-26(19)20-14-21(16-24(15-20)37-23-5-7-25(8-6-23)39(2,35)36)27(34)32-28-31-22(18-38-28)17-33-12-10-29-11-13-33\/h3-9,14-16,18,29H,10-13,17H2,1-2H3,(H,31,32,34)", "inchi-key": "RIQJTILBCZPEJY-UHFFFAOYSA-N", "molecularformula": "C28H29N5O4S2", "molecularweight": "563.69", "heavyatoms": "39", "aromaticheavyatoms": "23", "stereocentres": "0", "fractioncsp3": "0.25", "rotatablebonds": "9", "h-bondacceptors": "8", "h-bonddonors": "2", "molarrefractivity": "159.74", "tpsa": "150.1", "ilogp": "3.35", "xlogp3": "3.06", "wlogp": "4.34", "mlogp": "1.75", "silicos-it_logp": "4.62", "consensus_logp": "3.42", "esol_logs": "-5.11", "esol_solubility_mg": "0.00443", "esol_solubility_mol": "0.00000785", "esol_class": "Moderately soluble", "ali_logs": "-5.88", "ali_solubility_mg": "0.000744", "ali_solubility_mol": "0.00000132", "ali_class": "Moderately soluble", "silicos-it_logsw": "-9.56", "silicos-it_solubility_mg": "0.000000155", "silicos-it_solubility_mol": "2.75E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.57", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.15", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "2", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.414", "SASA": "913.19", "FOSA": "332.69", "FISA": "190.23", "PISA": "352.39", "WPSA": "37.865", "volume": "1663.28", "donorHB": "2", "accptHB": "13", "dip_2_V": "0.065206", "ACxDN_5_SA": "0.0201325", "glob": "0.743442", "QPpolrz": "58.639", "QPlogPC16": "18.657", "QPlogPoct": "30.829", "QPlogPw": "19.59", "QPlogPo_w": "2.295", "QPlogS": "-4.348", "CIQPlogS": "-4.785", "QPlogHERG": "-8.816", "QPPCaco": "9.676", "QPlogBB": "-1.323", "QPPMDCK": "6.491", "QPlogKp": "-7.141", "IP_eV": "9.258", "EA_eV": "1.009", "metab": "5", "QPlogKhsa": "0.133", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "45.067", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "29", "noncon": "4", "Jm": "1.82594E-0" }, { "gkdb_id": "GKA40-18g", "pdb_name": "GKA40-18g", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.008", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =2.27 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Discovery of 3-(4-methanesulfonylphenoxy)-N-[1-(2-methoxy-ethoxymethyl)-1H- pyrazol-3-yl]-5-(3-methylpyridin-2-yl)-benzamide as a novel glucokinase activator (GKA) for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. (2014)", "doi": "doi:10.1016\/j.bmc.2014.02.009", "indexval": "1054", "pubchem_id": "90655318", "chembl_id": "CHEMBL3235155", "zinc_id": "ZINC000169306757", "bindingdb id": "BDBM50008306", "iupac name": "N-[4-[(1-methoxypropan-2-ylamino)methyl]-1,3-thiazol-2-yl]-3-(3-methylpyridin-2-yl)-5-(4-methylsulfonylphenoxy)benzamide", "smiles": "COCC(NCc1csc(n1)NC(=O)c1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1ncccc1C)C", "inchi": "InChI=1S\/C28H30N4O5S2\/c1-18-6-5-11-29-26(18)20-12-21(14-24(13-20)37-23-7-9-25(10-8-23)39(4,34)35)27(33)32-28-31-22(17-38-28)15-30-19(2)16-36-3\/h5-14,17,19,30H,15-16H2,1-4H3,(H,31,32,33)", "inchi-key": "GXPZFRYBPOFRID-UHFFFAOYSA-N", "molecularformula": "C28H30N4O5S2", "molecularweight": "566.69", "heavyatoms": "39", "aromaticheavyatoms": "23", "stereocentres": "1", "fractioncsp3": "0.25", "rotatablebonds": "12", "h-bondacceptors": "8", "h-bonddonors": "2", "molarrefractivity": "152.22", "tpsa": "156.1", "ilogp": "3.76", "xlogp3": "3.53", "wlogp": "5.82", "mlogp": "1.75", "silicos-it_logp": "5.4", "consensus_logp": "4.05", "esol_logs": "-5.22", "esol_solubility_mg": "0.0034", "esol_solubility_mol": "0.000006", "esol_class": "Moderately soluble", "ali_logs": "-6.49", "ali_solubility_mg": "0.000182", "ali_solubility_mol": "0.000000321", "ali_class": "Poorly soluble", "silicos-it_logsw": "-10.08", "silicos-it_solubility_mg": "4.72E-08", "silicos-it_solubility_mol": "8.34E-11", "silicos-it_class": "Insoluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.25", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.64", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.308", "SASA": "950.786", "FOSA": "396.46", "FISA": "155.29", "PISA": "349.23", "WPSA": "49.791", "volume": "1711.04", "donorHB": "2", "accptHB": "12.7", "dip_2_V": "0.023258", "ACxDN_5_SA": "0.0188902", "glob": "0.727649", "QPpolrz": "58.594", "QPlogPC16": "19.11", "QPlogPoct": "29.773", "QPlogPw": "18.469", "QPlogPo_w": "3.508", "QPlogS": "-5.877", "CIQPlogS": "-5.913", "QPlogHERG": "-8.331", "QPPCaco": "83.201", "QPlogBB": "-1.534", "QPPMDCK": "69.786", "QPlogKp": "-4.158", "IP_eV": "9.28", "EA_eV": "0.976", "metab": "6", "QPlogKhsa": "0.171", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "68.895", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "0", "Jm": "5.23364E-0" }, { "gkdb_id": "GKA40-18h", "pdb_name": "GKA40-18h", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.033", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =0.57 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Discovery of 3-(4-methanesulfonylphenoxy)-N-[1-(2-methoxy-ethoxymethyl)-1H- pyrazol-3-yl]-5-(3-methylpyridin-2-yl)-benzamide as a novel glucokinase activator (GKA) for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. (2014)", "doi": "doi:10.1016\/j.bmc.2014.02.009", "indexval": "1055", "pubchem_id": "90655319", "chembl_id": "CHEMBL3235156", "zinc_id": "ZINC000169306758", "bindingdb id": "BDBM50008307", "iupac name": "N-[4-[(2,2-dimethoxyethylamino)methyl]-1,3-thiazol-2-yl]-3-(3-methylpyridin-2-yl)-5-(4-methylsulfonylphenoxy)benzamide", "smiles": "COC(CNCc1csc(n1)NC(=O)c1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1ncccc1C)OC", "inchi": "InChI=1S\/C28H30N4O6S2\/c1-18-6-5-11-30-26(18)19-12-20(14-23(13-19)38-22-7-9-24(10-8-22)40(4,34)35)27(33)32-28-31-21(17-39-28)15-29-16-25(36-2)37-3\/h5-14,17,25,29H,15-16H2,1-4H3,(H,31,32,33)", "inchi-key": "QEHMFFGQNSDFFI-UHFFFAOYSA-N", "molecularformula": "C28H30N4O6S2", "molecularweight": "582.69", "heavyatoms": "40", "aromaticheavyatoms": "23", "stereocentres": "0", "fractioncsp3": "0.25", "rotatablebonds": "13", "h-bondacceptors": "9", "h-bonddonors": "2", "molarrefractivity": "153.3", "tpsa": "165.3", "ilogp": "3.49", "xlogp3": "3.12", "wlogp": "5.41", "mlogp": "1.38", "silicos-it_logp": "4.95", "consensus_logp": "3.67", "esol_logs": "-4.99", "esol_solubility_mg": "0.00602", "esol_solubility_mol": "0.0000103", "esol_class": "Moderately soluble", "ali_logs": "-6.26", "ali_solubility_mg": "0.000319", "ali_solubility_mol": "0.000000548", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.8", "silicos-it_solubility_mg": "9.26E-08", "silicos-it_solubility_mol": "1.59E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.64", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "4.26", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "7.223", "SASA": "942.944", "FOSA": "381.08", "FISA": "150.09", "PISA": "359.33", "WPSA": "52.426", "volume": "1716.28", "donorHB": "2", "accptHB": "14.4", "dip_2_V": "0.030398", "ACxDN_5_SA": "0.0215969", "glob": "0.735199", "QPpolrz": "58.258", "QPlogPC16": "19.116", "QPlogPoct": "30.692", "QPlogPw": "19.938", "QPlogPo_w": "2.893", "QPlogS": "-4.957", "CIQPlogS": "-5.544", "QPlogHERG": "-8.257", "QPPCaco": "93.207", "QPlogBB": "-1.484", "QPPMDCK": "81.567", "QPlogKp": "-3.93", "IP_eV": "9.072", "EA_eV": "0.991", "metab": "5", "QPlogKhsa": "-0.194", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "66.173", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "0", "in34": "0", "in56": "23", "noncon": "0", "Jm": "0.00075484" }, { "gkdb_id": "GKA40-18i", "pdb_name": "GKA40-18i", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.463", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =3.98 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Discovery of 3-(4-methanesulfonylphenoxy)-N-[1-(2-methoxy-ethoxymethyl)-1H- pyrazol-3-yl]-5-(3-methylpyridin-2-yl)-benzamide as a novel glucokinase activator (GKA) for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. (2014)", "doi": "doi:10.1016\/j.bmc.2014.02.009", "indexval": "1056", "pubchem_id": "90655320", "chembl_id": "CHEMBL3235157", "zinc_id": "ZINC000169306760", "bindingdb id": "BDBM50008308", "iupac name": "3-(3-methylpyridin-2-yl)-5-(4-methylsulfonylphenoxy)-N-[4-[(propan-2-ylamino)methyl]-1,3-thiazol-2-yl]benzamide", "smiles": "CC(NCc1csc(n1)NC(=O)c1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1ncccc1C)C", "inchi": "InChI=1S\/C27H28N4O4S2\/c1-17(2)29-15-21-16-36-27(30-21)31-26(32)20-12-19(25-18(3)6-5-11-28-25)13-23(14-20)35-22-7-9-24(10-8-22)37(4,33)34\/h5-14,16-17,29H,15H2,1-4H3,(H,30,31,32)", "inchi-key": "QSZQGDHXEWWXQQ-UHFFFAOYSA-N", "molecularformula": "C27H28N4O4S2", "molecularweight": "536.67", "heavyatoms": "37", "aromaticheavyatoms": "23", "stereocentres": "0", "fractioncsp3": "0.22", "rotatablebonds": "10", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "146.32", "tpsa": "146.9", "ilogp": "3.51", "xlogp3": "4.05", "wlogp": "6.2", "mlogp": "2.33", "silicos-it_logp": "5.44", "consensus_logp": "4.31", "esol_logs": "-5.52", "esol_solubility_mg": "0.00163", "esol_solubility_mol": "0.00000303", "esol_class": "Moderately soluble", "ali_logs": "-6.84", "ali_solubility_mg": "0.0000778", "ali_solubility_mol": "0.000000145", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.97", "silicos-it_solubility_mg": "5.74E-08", "silicos-it_solubility_mol": "1.07E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.7", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.04", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.428", "SASA": "903.414", "FOSA": "343.04", "FISA": "158.08", "PISA": "350.24", "WPSA": "52.038", "volume": "1624.18", "donorHB": "2", "accptHB": "11", "dip_2_V": "0.066952", "ACxDN_5_SA": "0.0172195", "glob": "0.739666", "QPpolrz": "56.412", "QPlogPC16": "18.191", "QPlogPoct": "28.832", "QPlogPw": "17.148", "QPlogPo_w": "3.686", "QPlogS": "-6.037", "CIQPlogS": "-5.997", "QPlogHERG": "-8.141", "QPPCaco": "78.29", "QPlogBB": "-1.379", "QPPMDCK": "67.223", "QPlogKp": "-4.398", "IP_eV": "9.121", "EA_eV": "0.881", "metab": "5", "QPlogKhsa": "0.386", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "69.463", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "0", "Jm": "1.9704E-05" }, { "gkdb_id": "GKA40-18j", "pdb_name": "GKA40-18j", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.106", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =2.21 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Discovery of 3-(4-methanesulfonylphenoxy)-N-[1-(2-methoxy-ethoxymethyl)-1H- pyrazol-3-yl]-5-(3-methylpyridin-2-yl)-benzamide as a novel glucokinase activator (GKA) for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. (2014)", "doi": "doi:10.1016\/j.bmc.2014.02.009", "indexval": "1057", "pubchem_id": "90655321", "chembl_id": "CHEMBL3235158", "zinc_id": "ZINC000195402556", "bindingdb id": "BDBM50008309", "iupac name": "3-(3-methylpyridin-2-yl)-5-(4-methylsulfonylphenoxy)-N-[4-[(prop-2-ynylamino)methyl]-1,3-thiazol-2-yl]benzamide", "smiles": "C#CCNCc1csc(n1)NC(=O)c1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1ncccc1C", "inchi": "InChI=1S\/C27H24N4O4S2\/c1-4-11-28-16-21-17-36-27(30-21)31-26(32)20-13-19(25-18(2)6-5-12-29-25)14-23(15-20)35-22-7-9-24(10-8-22)37(3,33)34\/h1,5-10,12-15,17,28H,11,16H2,2-3H3,(H,30,31,32)", "inchi-key": "AMDDBPFZRBYGQL-UHFFFAOYSA-N", "molecularformula": "C27H24N4O4S2", "molecularweight": "532.63", "heavyatoms": "37", "aromaticheavyatoms": "23", "stereocentres": "0", "fractioncsp3": "0.15", "rotatablebonds": "10", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "144.49", "tpsa": "146.9", "ilogp": "3.51", "xlogp3": "3.36", "wlogp": "5.5", "mlogp": "2.26", "silicos-it_logp": "5.44", "consensus_logp": "4.01", "esol_logs": "-5.06", "esol_solubility_mg": "0.00465", "esol_solubility_mol": "0.00000873", "esol_class": "Moderately soluble", "ali_logs": "-6.12", "ali_solubility_mg": "0.000401", "ali_solubility_mol": "0.000000754", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.64", "silicos-it_solubility_mg": "0.000000122", "silicos-it_solubility_mol": "2.29E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.16", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "3.94", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.078", "SASA": "887.855", "FOSA": "278.00", "FISA": "178.19", "PISA": "393.53", "WPSA": "38.11", "volume": "1592.54", "donorHB": "2.5", "accptHB": "11", "dip_2_V": "0.063777", "ACxDN_5_SA": "0.0195894", "glob": "0.74282", "QPpolrz": "54.917", "QPlogPC16": "18.321", "QPlogPoct": "29.068", "QPlogPw": "18.049", "QPlogPo_w": "3.293", "QPlogS": "-5.555", "CIQPlogS": "-5.899", "QPlogHERG": "-8.296", "QPPCaco": "50.459", "QPlogBB": "-1.7", "QPPMDCK": "35.077", "QPlogKp": "-4.52", "IP_eV": "9.297", "EA_eV": "1.049", "metab": "6", "QPlogKhsa": "0.262", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "63.747", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "23", "noncon": "0", "Jm": "4.48027E-0" }, { "gkdb_id": "GKA40-18k", "pdb_name": "GKA40-18k", "ec50_2.5": "", "ec50_5": "", "ec50_10": "No activity (EC50= >50\u03bcM)", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =4.51 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Discovery of 3-(4-methanesulfonylphenoxy)-N-[1-(2-methoxy-ethoxymethyl)-1H- pyrazol-3-yl]-5-(3-methylpyridin-2-yl)-benzamide as a novel glucokinase activator (GKA) for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. (2014)", "doi": "doi:10.1016\/j.bmc.2014.02.009", "indexval": "1058", "pubchem_id": "77105468", "chembl_id": "CHEMBL3235159", "zinc_id": "ZINC000169306762", "bindingdb id": "BDBM50008311", "iupac name": "3-(3-methylpyridin-2-yl)-5-(4-methylsulfonylphenoxy)-N-[4-(propylaminomethyl)-1,3-thiazol-2-yl]benzamide", "smiles": "CCCNCc1csc(n1)NC(=O)c1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1ncccc1C", "inchi": "InChI=1S\/C27H28N4O4S2\/c1-4-11-28-16-21-17-36-27(30-21)31-26(32)20-13-19(25-18(2)6-5-12-29-25)14-23(15-20)35-22-7-9-24(10-8-22)37(3,33)34\/h5-10,12-15,17,28H,4,11,16H2,1-3H3,(H,30,31,32)", "inchi-key": "UUMYQNVYGOHEEZ-UHFFFAOYSA-N", "molecularformula": "C27H28N4O4S2", "molecularweight": "536.67", "heavyatoms": "37", "aromaticheavyatoms": "23", "stereocentres": "0", "fractioncsp3": "0.22", "rotatablebonds": "11", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "146.32", "tpsa": "146.9", "ilogp": "3.72", "xlogp3": "4.14", "wlogp": "6.2", "mlogp": "2.33", "silicos-it_logp": "5.61", "consensus_logp": "4.4", "esol_logs": "-5.51", "esol_solubility_mg": "0.00166", "esol_solubility_mol": "0.00000309", "esol_class": "Moderately soluble", "ali_logs": "-6.93", "ali_solubility_mg": "0.0000627", "ali_solubility_mol": "0.000000117", "ali_class": "Poorly soluble", "silicos-it_logsw": "-10.35", "silicos-it_solubility_mg": "2.42E-08", "silicos-it_solubility_mol": "4.52E-11", "silicos-it_class": "Insoluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.63", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "2", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.01", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.471", "SASA": "897.388", "FOSA": "359.60", "FISA": "157.97", "PISA": "336.03", "WPSA": "43.768", "volume": "1630.38", "donorHB": "2", "accptHB": "11", "dip_2_V": "0.025684", "ACxDN_5_SA": "0.0173351", "glob": "0.746526", "QPpolrz": "55.882", "QPlogPC16": "18.016", "QPlogPoct": "28.026", "QPlogPw": "16.813", "QPlogPo_w": "3.684", "QPlogS": "-5.736", "CIQPlogS": "-5.997", "QPlogHERG": "-7.962", "QPPCaco": "78.468", "QPlogBB": "-1.423", "QPPMDCK": "60.714", "QPlogKp": "-4.35", "IP_eV": "8.998", "EA_eV": "0.895", "metab": "5", "QPlogKhsa": "0.366", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "69.469", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "0", "Jm": "4.4046E-05" }, { "gkdb_id": "GKA40-19a", "pdb_name": "GKA40-19a", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.807", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =3.89 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Discovery of 3-(4-methanesulfonylphenoxy)-N-[1-(2-methoxy-ethoxymethyl)-1H- pyrazol-3-yl]-5-(3-methylpyridin-2-yl)-benzamide as a novel glucokinase activator (GKA) for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. (2014)", "doi": "doi:10.1016\/j.bmc.2014.02.009", "indexval": "1059", "pubchem_id": "77107671", "chembl_id": "CHEMBL3235160", "zinc_id": "ZINC000169306763", "bindingdb id": "BDBM50008312", "iupac name": "N-(1-methylpyrazol-3-yl)-3-(3-methylpyridin-2-yl)-5-(4-methylsulfonylphenoxy)benzamide", "smiles": "Cn1ccc(n1)NC(=O)c1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1ncccc1C", "inchi": "InChI=1S\/C24H22N4O4S\/c1-16-5-4-11-25-23(16)17-13-18(24(29)26-22-10-12-28(2)27-22)15-20(14-17)32-19-6-8-21(9-7-19)33(3,30)31\/h4-15H,1-3H3,(H,26,27,29)", "inchi-key": "BLJWZLWQWDOSMG-UHFFFAOYSA-N", "molecularformula": "C24H22N4O4S", "molecularweight": "462.52", "heavyatoms": "33", "aromaticheavyatoms": "23", "stereocentres": "0", "fractioncsp3": "0.12", "rotatablebonds": "7", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "125.51", "tpsa": "111.5", "ilogp": "2.59", "xlogp3": "3.12", "wlogp": "5.13", "mlogp": "2.53", "silicos-it_logp": "3.02", "consensus_logp": "3.28", "esol_logs": "-4.73", "esol_solubility_mg": "0.00867", "esol_solubility_mol": "0.0000188", "esol_class": "Moderately soluble", "ali_logs": "-5.13", "ali_solubility_mg": "0.00342", "ali_solubility_mol": "0.00000739", "ali_class": "Moderately soluble", "silicos-it_logsw": "-8.28", "silicos-it_solubility_mg": "0.00000243", "silicos-it_solubility_mol": "5.26E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.91", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.35", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "3.826", "SASA": "798.711", "FOSA": "240.58", "FISA": "158.60", "PISA": "399.25", "WPSA": "0.267", "volume": "1415.51", "donorHB": "1", "accptHB": "9.5", "dip_2_V": "0.010341", "ACxDN_5_SA": "0.0118942", "glob": "0.763340", "QPpolrz": "50.455", "QPlogPC16": "15.763", "QPlogPoct": "23.701", "QPlogPw": "14.934", "QPlogPo_w": "3.502", "QPlogS": "-6.19", "CIQPlogS": "-6.166", "QPlogHERG": "-7.265", "QPPCaco": "310.369", "QPlogBB": "-1.612", "QPPMDCK": "140.151", "QPlogKp": "-2.46", "IP_eV": "8.921", "EA_eV": "0.564", "metab": "2", "QPlogKhsa": "0.262", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "92.05", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "0", "Jm": "0.00103477" }, { "gkdb_id": "GKA40-19b", "pdb_name": "GKA40-19b", "ec50_2.5": "", "ec50_5": "", "ec50_10": "No activity (EC50= >50\u03bcM)", "ec50_15": "", "othermodulationparameters": "No activity", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Discovery of 3-(4-methanesulfonylphenoxy)-N-[1-(2-methoxy-ethoxymethyl)-1H- pyrazol-3-yl]-5-(3-methylpyridin-2-yl)-benzamide as a novel glucokinase activator (GKA) for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. (2014)", "doi": "doi:10.1016\/j.bmc.2014.02.009", "indexval": "1060", "pubchem_id": "77107471", "chembl_id": "CHEMBL3235161", "zinc_id": "ZINC000169306764", "bindingdb id": "BDBM50008313", "iupac name": "N-[1-(ethoxymethyl)pyrazol-3-yl]-3-(3-methylpyridin-2-yl)-5-(4-methylsulfonylphenoxy)benzamide", "smiles": "CCOCn1ccc(n1)NC(=O)c1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1ncccc1C", "inchi": "InChI=1S\/C26H26N4O5S\/c1-4-34-17-30-13-11-24(29-30)28-26(31)20-14-19(25-18(2)6-5-12-27-25)15-22(16-20)35-21-7-9-23(10-8-21)36(3,32)33\/h5-16H,4,17H2,1-3H3,(H,28,29,31)", "inchi-key": "ZBOYANPQJVBHOG-UHFFFAOYSA-N", "molecularformula": "C26H26N4O5S", "molecularweight": "506.57", "heavyatoms": "36", "aromaticheavyatoms": "23", "stereocentres": "0", "fractioncsp3": "0.19", "rotatablebonds": "10", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "136.21", "tpsa": "120.7", "ilogp": "3.32", "xlogp3": "3.37", "wlogp": "5.43", "mlogp": "2.57", "silicos-it_logp": "3.37", "consensus_logp": "3.61", "esol_logs": "-4.92", "esol_solubility_mg": "0.00614", "esol_solubility_mol": "0.0000121", "esol_class": "Moderately soluble", "ali_logs": "-5.58", "ali_solubility_mg": "0.00132", "ali_solubility_mol": "0.0000026", "ali_class": "Moderately soluble", "silicos-it_logsw": "-8.78", "silicos-it_solubility_mg": "0.000000839", "silicos-it_solubility_mol": "1.66E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.78", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.7", "SASA": "880.677", "FOSA": "330.61", "FISA": "165.73", "PISA": "384.06", "WPSA": "0.266", "volume": "1553.33", "donorHB": "1", "accptHB": "11.2", "dip_2_V": "0.020915", "ACxDN_5_SA": "0.0127175", "glob": "0.736533", "QPpolrz": "53.9", "QPlogPC16": "17.251", "QPlogPoct": "25.771", "QPlogPw": "16.09", "QPlogPo_w": "3.543", "QPlogS": "-6.447", "CIQPlogS": "-6.351", "QPlogHERG": "-7.627", "QPPCaco": "265.612", "QPlogBB": "-2.015", "QPPMDCK": "118.437", "QPlogKp": "-2.357", "IP_eV": "9.079", "EA_eV": "0.769", "metab": "3", "QPlogKhsa": "0.116", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "78.119", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "0", "Jm": "0.00079504" }, { "gkdb_id": "GKA40-19c", "pdb_name": "GKA40-19c", "ec50_2.5": "", "ec50_5": "", "ec50_10": "No activity (EC50= >50\u03bcM)", "ec50_15": "", "othermodulationparameters": "No activity", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Discovery of 3-(4-methanesulfonylphenoxy)-N-[1-(2-methoxy-ethoxymethyl)-1H- pyrazol-3-yl]-5-(3-methylpyridin-2-yl)-benzamide as a novel glucokinase activator (GKA) for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. (2014)", "doi": "doi:10.1016\/j.bmc.2014.02.009", "indexval": "1061", "pubchem_id": "77107274", "chembl_id": "CHEMBL3235162", "zinc_id": "ZINC000169306765", "bindingdb id": "BDBM50008314", "iupac name": "N-[1-[2-(diethylamino)ethyl]pyrazol-3-yl]-3-(3-methylpyridin-2-yl)-5-(4-methylsulfonylphenoxy)benzamide", "smiles": "CCN(CCn1ccc(n1)NC(=O)c1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1ncccc1C)CC", "inchi": "InChI=1S\/C29H33N5O4S\/c1-5-33(6-2)16-17-34-15-13-27(32-34)31-29(35)23-18-22(28-21(3)8-7-14-30-28)19-25(20-23)38-24-9-11-26(12-10-24)39(4,36)37\/h7-15,18-20H,5-6,16-17H2,1-4H3,(H,31,32,35)", "inchi-key": "ORUZOFOOTOBCLZ-UHFFFAOYSA-N", "molecularformula": "C29H33N5O4S", "molecularweight": "547.67", "heavyatoms": "39", "aromaticheavyatoms": "23", "stereocentres": "0", "fractioncsp3": "0.28", "rotatablebonds": "12", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "152.44", "tpsa": "114.8", "ilogp": "4.03", "xlogp3": "3.83", "wlogp": "5.93", "mlogp": "2.76", "silicos-it_logp": "3.83", "consensus_logp": "4.07", "esol_logs": "-5.29", "esol_solubility_mg": "0.00279", "esol_solubility_mol": "0.0000051", "esol_class": "Moderately soluble", "ali_logs": "-5.94", "ali_solubility_mg": "0.000634", "ali_solubility_mol": "0.00000116", "ali_class": "Moderately soluble", "silicos-it_logsw": "-9.52", "silicos-it_solubility_mg": "0.000000164", "silicos-it_solubility_mol": "2.99E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.92", "lipinski_violations": "1", "ghose_violations": "4", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.08", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.725", "SASA": "905.171", "FOSA": "383.74", "FISA": "152.15", "PISA": "369.00", "WPSA": "0.267", "volume": "1680.71", "donorHB": "1", "accptHB": "11.5", "dip_2_V": "0.019499", "ACxDN_5_SA": "0.0127048", "glob": "0.755262", "QPpolrz": "57.569", "QPlogPC16": "18.047", "QPlogPoct": "27.193", "QPlogPw": "15.808", "QPlogPo_w": "3.776", "QPlogS": "-5.208", "CIQPlogS": "-6.009", "QPlogHERG": "-7.978", "QPPCaco": "89.111", "QPlogBB": "-1.479", "QPPMDCK": "40.243", "QPlogKp": "-4.03", "IP_eV": "8.736", "EA_eV": "0.783", "metab": "3", "QPlogKhsa": "0.32", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "70.998", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "23", "noncon": "0", "Jm": "0.00031638" }, { "gkdb_id": "GKA40-19d", "pdb_name": "GKA40-19d", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.441", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =3.54 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Discovery of 3-(4-methanesulfonylphenoxy)-N-[1-(2-methoxy-ethoxymethyl)-1H- pyrazol-3-yl]-5-(3-methylpyridin-2-yl)-benzamide as a novel glucokinase activator (GKA) for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. (2014)", "doi": "doi:10.1016\/j.bmc.2014.02.009", "indexval": "1062", "pubchem_id": "77107672", "chembl_id": "CHEMBL3235163", "zinc_id": "ZINC000169306766", "bindingdb id": "BDBM50008315", "iupac name": "3-(3-methylpyridin-2-yl)-5-(4-methylsulfonylphenoxy)-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]benzamide", "smiles": "O=C(c1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)c1ncccc1C)Nc1ccn(n1)CCN1CCOCC1", "inchi": "InChI=1S\/C29H31N5O5S\/c1-21-4-3-10-30-28(21)22-18-23(20-25(19-22)39-24-5-7-26(8-6-24)40(2,36)37)29(35)31-27-9-11-34(32-27)13-12-33-14-16-38-17-15-33\/h3-11,18-20H,12-17H2,1-2H3,(H,31,32,35)", "inchi-key": "WNGYACZPFZNWQL-UHFFFAOYSA-N", "molecularformula": "C29H31N5O5S", "molecularweight": "561.65", "heavyatoms": "40", "aromaticheavyatoms": "23", "stereocentres": "0", "fractioncsp3": "0.28", "rotatablebonds": "10", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "155.33", "tpsa": "124.0", "ilogp": "3.21", "xlogp3": "2.72", "wlogp": "4.54", "mlogp": "1.99", "silicos-it_logp": "3.18", "consensus_logp": "3.13", "esol_logs": "-4.8", "esol_solubility_mg": "0.00887", "esol_solubility_mol": "0.0000158", "esol_class": "Moderately soluble", "ali_logs": "-4.98", "ali_solubility_mg": "0.0059", "ali_solubility_mol": "0.0000105", "ali_class": "Moderately soluble", "silicos-it_logsw": "-8.77", "silicos-it_solubility_mg": "0.000000949", "silicos-it_solubility_mol": "1.69E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.79", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.06", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.451", "SASA": "932.73", "FOSA": "386.33", "FISA": "161.97", "PISA": "384.15", "WPSA": "0.267", "volume": "1698.85", "donorHB": "1", "accptHB": "13.2", "dip_2_V": "0.017487", "ACxDN_5_SA": "0.014152", "glob": "0.738211", "QPpolrz": "59.724", "QPlogPC16": "18.581", "QPlogPoct": "28.88", "QPlogPw": "18.16", "QPlogPo_w": "3.081", "QPlogS": "-5.31", "CIQPlogS": "-5.68", "QPlogHERG": "-8.326", "QPPCaco": "71.915", "QPlogBB": "-1.561", "QPPMDCK": "31.919", "QPlogKp": "-4.35", "IP_eV": "8.947", "EA_eV": "0.77", "metab": "4", "QPlogKhsa": "0.066", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "65.259", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "0", "in34": "0", "in56": "29", "noncon": "4", "Jm": "0.00012279" }, { "gkdb_id": "GKA40-19e", "pdb_name": "GKA40-19e", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.315", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =2.33 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Discovery of 3-(4-methanesulfonylphenoxy)-N-[1-(2-methoxy-ethoxymethyl)-1H- pyrazol-3-yl]-5-(3-methylpyridin-2-yl)-benzamide as a novel glucokinase activator (GKA) for the treatment of type 2 diabetes mellitus. Bioorganic Med. Chem. 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S. et al. SAR, pharmacokinetics, safety, and efficacy of glucokinase activating 2-(4-sulfonylphenyl)-N-thiazol-2-ylacetamides: Discovery of PSN-GK1. J. Med. Chem. 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Design and synthesis of acetylenyl benzamide derivatives as novel glucokinase activators for the treatment of t2dm. ACS Med. Chem. Lett. 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Design and synthesis of acetylenyl benzamide derivatives as novel glucokinase activators for the treatment of t2dm. ACS Med. Chem. Lett. 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Design and synthesis of acetylenyl benzamide derivatives as novel glucokinase activators for the treatment of t2dm. ACS Med. Chem. Lett. (2015)", "doi": "doi:10.1021\/ml5004712", "indexval": "1066", "pubchem_id": "122177976", "chembl_id": "CHEMBL3577716", "zinc_id": "", "bindingdb id": "BDBM50089140", "iupac name": "3-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide", "smiles": "COC[C@@H](Oc1cc(C#CCN(C)C)cc(c1)C(=O)Nc1ccn(n1)C)C", "inchi": "InChI=1S\/C20H26N4O3\/c1-15(14-26-5)27-18-12-16(7-6-9-23(2)3)11-17(13-18)20(25)21-19-8-10-24(4)22-19\/h8,10-13,15H,9,14H2,1-5H3,(H,21,22,25)\/t15-\/m0\/s1", "inchi-key": "YHVDQXATUFQHBG-HNNXBMFYSA-N", "molecularformula": "C20H26N4O3", "molecularweight": "370.45", "heavyatoms": "27", "aromaticheavyatoms": "11", "stereocentres": "1", "fractioncsp3": "0.4", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "104.95", "tpsa": "68.62", "ilogp": "3.42", "xlogp3": "1.89", "wlogp": "1.89", "mlogp": "1.6", "silicos-it_logp": "2.12", "consensus_logp": "2.19", "esol_logs": "-3.1", "esol_solubility_mg": "0.294", "esol_solubility_mol": "0.000793", "esol_class": "Soluble", "ali_logs": "-2.95", "ali_solubility_mg": "0.412", "ali_solubility_mol": "0.00111", "ali_class": "Soluble", "silicos-it_logsw": "-4.57", "silicos-it_solubility_mg": "0.01", "silicos-it_solubility_mol": "0.000027", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.22", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "3.79", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "1", "dipole": "6.575", "SASA": "751.379", "FOSA": "487.28", "FISA": "72.056", "PISA": "192.03", "WPSA": "0", "volume": "1285.30", "donorHB": "1", "accptHB": "8.45", "dip_2_V": "0.033630", "ACxDN_5_SA": "0.011246", "glob": "0.760870", "QPpolrz": "41.339", "QPlogPC16": "12.438", "QPlogPoct": "19.349", "QPlogPw": "11.126", "QPlogPo_w": "2.963", "QPlogS": "-4.069", "CIQPlogS": "-2.986", "QPlogHERG": "-7.043", "QPPCaco": "512.268", "QPlogBB": "-0.41", "QPPMDCK": "265.602", "QPlogKp": "-3.37", "IP_eV": "8.753", "EA_eV": "0.325", "metab": "4", "QPlogKhsa": "0.01", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "92.792", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "11", "noncon": "0", "Jm": "0.01348841" }, { "gkdb_id": "GKA41-16b", "pdb_name": "GKA41-16b", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.301", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =3.88 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Design and synthesis of acetylenyl benzamide derivatives as novel glucokinase activators for the treatment of t2dm. ACS Med. Chem. Lett. (2015)", "doi": "doi:10.1021\/ml5004712", "indexval": "1067", "pubchem_id": "122177977", "chembl_id": "CHEMBL3577717", "zinc_id": "", "bindingdb id": "BDBM50089141", "iupac name": "3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(pyrimidin-2-ylamino)prop-1-ynyl]benzamide", "smiles": "COC[C@@H](Oc1cc(C#CCNc2ncccn2)cc(c1)C(=O)Nc1ccn(n1)C)C", "inchi": "InChI=1S\/C22H24N6O3\/c1-16(15-30-3)31-19-13-17(6-4-8-23-22-24-9-5-10-25-22)12-18(14-19)21(29)26-20-7-11-28(2)27-20\/h5,7,9-14,16H,8,15H2,1-3H3,(H,23,24,25)(H,26,27,29)\/t16-\/m0\/s1", "inchi-key": "YFHUDPHDVNLSSZ-INIZCTEOSA-N", "molecularformula": "C22H24N6O3", "molecularweight": "420.46", "heavyatoms": "31", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.27", "rotatablebonds": "9", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "116.86", "tpsa": "103.1", "ilogp": "3.01", "xlogp3": "2.14", "wlogp": "2.04", "mlogp": "1.33", "silicos-it_logp": "2.15", "consensus_logp": "2.14", "esol_logs": "-3.61", "esol_solubility_mg": "0.104", "esol_solubility_mol": "0.000247", "esol_class": "Soluble", "ali_logs": "-3.94", "ali_solubility_mg": "0.0484", "ali_solubility_mol": "0.000115", "ali_class": "Soluble", "silicos-it_logsw": "-6.24", "silicos-it_solubility_mg": "0.000243", "silicos-it_solubility_mol": "0.000000577", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.35", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "3.96", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "Yes", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.885", "SASA": "801.215", "FOSA": "348.40", "FISA": "117.17", "PISA": "335.63", "WPSA": "0", "volume": "1387.30", "donorHB": "2", "accptHB": "8.95", "dip_2_V": "0.03417", "ACxDN_5_SA": "0.0157975", "glob": "0.750810", "QPpolrz": "46.15", "QPlogPC16": "15.06", "QPlogPoct": "23.161", "QPlogPw": "14.266", "QPlogPo_w": "3.67", "QPlogS": "-5.862", "CIQPlogS": "-5.197", "QPlogHERG": "-7.165", "QPPCaco": "766.912", "QPlogBB": "-1.425", "QPPMDCK": "371.342", "QPlogKp": "-1.537", "IP_eV": "8.762", "EA_eV": "0.29", "metab": "5", "QPlogKhsa": "0.142", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.01679733" }, { "gkdb_id": "GKA41-16c", "pdb_name": "GKA41-16c", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.025", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =0.72 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Design and synthesis of acetylenyl benzamide derivatives as novel glucokinase activators for the treatment of t2dm. ACS Med. Chem. Lett. (2015)", "doi": "doi:10.1021\/ml5004712", "indexval": "1068", "pubchem_id": "122177978", "chembl_id": "CHEMBL3577718", "zinc_id": "", "bindingdb id": "BDBM50089142", "iupac name": "3-(3-cyclopentylsulfanylprop-1-ynyl)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide", "smiles": "COC[C@@H](Oc1cc(C#CCSC2CCCC2)cc(c1)C(=O)Nc1ccn(n1)C)C", "inchi": "InChI=1S\/C23H29N3O3S\/c1-17(16-28-3)29-20-14-18(7-6-12-30-21-8-4-5-9-21)13-19(15-20)23(27)24-22-10-11-26(2)25-22\/h10-11,13-15,17,21H,4-5,8-9,12,16H2,1-3H3,(H,24,25,27)\/t17-\/m0\/s1", "inchi-key": "DQZJMNQOUVFLJT-KRWDZBQOSA-N", "molecularformula": "C23H29N3O3S", "molecularweight": "427.56", "heavyatoms": "30", "aromaticheavyatoms": "11", "stereocentres": "1", "fractioncsp3": "0.48", "rotatablebonds": "9", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "121.96", "tpsa": "90.68", "ilogp": "3.92", "xlogp3": "3.77", "wlogp": "4", "mlogp": "3.06", "silicos-it_logp": "4.02", "consensus_logp": "3.75", "esol_logs": "-4.54", "esol_solubility_mg": "0.0122", "esol_solubility_mol": "0.0000286", "esol_class": "Moderately soluble", "ali_logs": "-5.37", "ali_solubility_mg": "0.00183", "ali_solubility_mol": "0.00000429", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.68", "silicos-it_solubility_mg": "0.000902", "silicos-it_solubility_mol": "0.00000211", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.23", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.18", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "5.228", "SASA": "842.043", "FOSA": "547.15", "FISA": "62.239", "PISA": "207.10", "WPSA": "25.547", "volume": "1445.69", "donorHB": "1", "accptHB": "6.95", "dip_2_V": "0.018907", "ACxDN_5_SA": "0.0082537", "glob": "0.734313", "QPpolrz": "47.259", "QPlogPC16": "14.426", "QPlogPoct": "20.375", "QPlogPw": "9.691", "QPlogPo_w": "5.318", "QPlogS": "-7.442", "CIQPlogS": "-5.757", "QPlogHERG": "-6.819", "QPPCaco": "2545.02", "QPlogBB": "-0.746", "QPPMDCK": "1874.13", "QPlogKp": "-0.977", "IP_eV": "8.891", "EA_eV": "0.311", "metab": "3", "QPlogKhsa": "0.704", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "16", "noncon": "5", "Jm": "0.00163081" }, { "gkdb_id": "GKA41-18a", "pdb_name": "GKA41-18a", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.021", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =0.73 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Design and synthesis of acetylenyl benzamide derivatives as novel glucokinase activators for the treatment of t2dm. ACS Med. Chem. Lett. 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Design and synthesis of acetylenyl benzamide derivatives as novel glucokinase activators for the treatment of t2dm. ACS Med. Chem. Lett. 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Design and synthesis of acetylenyl benzamide derivatives as novel glucokinase activators for the treatment of t2dm. ACS Med. Chem. Lett. 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Design and synthesis of acetylenyl benzamide derivatives as novel glucokinase activators for the treatment of t2dm. ACS Med. Chem. Lett. 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Design and synthesis of acetylenyl benzamide derivatives as novel glucokinase activators for the treatment of t2dm. ACS Med. Chem. Lett. 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S. et al. SAR, pharmacokinetics, safety, and efficacy of glucokinase activating 2-(4-sulfonylphenyl)-N-thiazol-2-ylacetamides: Discovery of PSN-GK1. J. Med. Chem. (2008)", "doi": "doi:10.1021\/jm8003202", "indexval": "79", "pubchem_id": "10250045", "chembl_id": "CHEMBL481167", "zinc_id": "ZINC000038796388", "bindingdb id": "BDBM50251833", "iupac name": "(2R)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)-N-(1,3-thiazol-2-yl)propanamide", "smiles": "O=C([C@@H](c1ccc(cc1)S(=O)(=O)C)CC1CCOCC1)Nc1nccs1", "inchi": "InChI=1S\/C18H22N2O4S2\/c1-26(22,23)15-4-2-14(3-5-15)16(12-13-6-9-24-10-7-13)17(21)20-18-19-8-11-25-18\/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3,(H,19,20,21)\/t16-\/m1\/s1", "inchi-key": "HMJAUNHXYJKDGD-MRXNPFEDSA-N", "molecularformula": "C18H22N2O4S2", "molecularweight": "394.51", "heavyatoms": "26", "aromaticheavyatoms": "11", "stereocentres": "1", "fractioncsp3": "0.44", "rotatablebonds": "7", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "101.82", "tpsa": "121.9", "ilogp": "2.49", "xlogp3": "2.28", "wlogp": "3.98", "mlogp": "1.6", "silicos-it_logp": "3.53", "consensus_logp": "2.77", "esol_logs": "-3.57", "esol_solubility_mg": "0.105", "esol_solubility_mol": "0.000267", "esol_class": "Soluble", "ali_logs": "-4.48", "ali_solubility_mg": "0.0131", "ali_solubility_mol": "0.0000332", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.4", "silicos-it_solubility_mg": "0.00156", "silicos-it_solubility_mol": "0.00000396", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.09", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.43", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "7.851", "SASA": "665.063", "FOSA": "282.56", "FISA": "114.27", "PISA": "213.59", "WPSA": "54.634", "volume": "1174.47", "donorHB": "1", "accptHB": "9.7", "dip_2_V": "0.052484", "ACxDN_5_SA": "0.0145851", "glob": "0.809463", "QPpolrz": "39.036", "QPlogPC16": "12.056", "QPlogPoct": "20.281", "QPlogPw": "13.264", "QPlogPo_w": "2.248", "QPlogS": "-4.059", "CIQPlogS": "-4.044", "QPlogHERG": "-5.634", "QPPCaco": "817.046", "QPlogBB": "-0.827", "QPPMDCK": "792.102", "QPlogKp": "-2.297", "IP_eV": "9.481", "EA_eV": "1.089", "metab": "3", "QPlogKhsa": "-0.374", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "92.233", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "5", "Jm": "0.17380870" }, { "gkdb_id": "GKA41-20a", "pdb_name": "GKA41-20a", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.037", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =0.76 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Design and synthesis of acetylenyl benzamide derivatives as novel glucokinase activators for the treatment of t2dm. ACS Med. Chem. Lett. (2015)", "doi": "doi:10.1021\/ml5004712", "indexval": "1074", "pubchem_id": "122177983", "chembl_id": "CHEMBL3577725", "zinc_id": "", "bindingdb id": "BDBM50089104", "iupac name": "3-[2-[3-(dimethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide", "smiles": "COC[C@@H](Oc1cc(C#Cc2cccc(c2)N(C)C)cc(c1)C(=O)Nc1ccn(n1)C)C", "inchi": "InChI=1S\/C25H28N4O3\/c1-18(17-31-5)32-23-15-20(10-9-19-7-6-8-22(14-19)28(2)3)13-21(16-23)25(30)26-24-11-12-29(4)27-24\/h6-8,11-16,18H,17H2,1-5H3,(H,26,27,30)\/t18-\/m0\/s1", "inchi-key": "YKFDRMAPCBSONZ-SFHVURJKSA-N", "molecularformula": "C25H28N4O3", "molecularweight": "432.51", "heavyatoms": "32", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.28", "rotatablebonds": "8", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "126.33", "tpsa": "68.62", "ilogp": "3.98", "xlogp3": "3.8", "wlogp": "3.44", "mlogp": "2.72", "silicos-it_logp": "3.38", "consensus_logp": "3.46", "esol_logs": "-4.78", "esol_solubility_mg": "0.00717", "esol_solubility_mol": "0.0000166", "esol_class": "Moderately soluble", "ali_logs": "-4.94", "ali_solubility_mg": "0.00502", "ali_solubility_mol": "0.0000116", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.63", "silicos-it_solubility_mg": "0.000102", "silicos-it_solubility_mol": "0.000000236", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.24", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "3.98", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "6.056", "SASA": "861.918", "FOSA": "456.89", "FISA": "62.766", "PISA": "342.25", "WPSA": "0", "volume": "1486.31", "donorHB": "1", "accptHB": "7.45", "dip_2_V": "0.024674", "ACxDN_5_SA": "0.0086435", "glob": "0.730755", "QPpolrz": "50.818", "QPlogPC16": "15.636", "QPlogPoct": "22.087", "QPlogPw": "11.366", "QPlogPo_w": "5.414", "QPlogS": "-7.647", "CIQPlogS": "-6.038", "QPlogHERG": "-7.521", "QPPCaco": "2515.87", "QPlogBB": "-0.763", "QPPMDCK": "1341.05", "QPlogKp": "-0.607", "IP_eV": "8.386", "EA_eV": "0.44", "metab": "4", "QPlogKhsa": "0.748", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00241297" }, { "gkdb_id": "GKA41-20b", "pdb_name": "GKA41-20b", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.163", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =2.01 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Design and synthesis of acetylenyl benzamide derivatives as novel glucokinase activators for the treatment of t2dm. ACS Med. Chem. Lett. (2015)", "doi": "doi:10.1021\/ml5004712", "indexval": "1075", "pubchem_id": "122177984", "chembl_id": "CHEMBL3577726", "zinc_id": "", "bindingdb id": "BDBM50089107", "iupac name": "3-[2-[3-(diethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide", "smiles": "COC[C@@H](Oc1cc(C#Cc2cccc(c2)N(CC)CC)cc(c1)C(=O)Nc1ccn(n1)C)C", "inchi": "InChI=1S\/C27H32N4O3\/c1-6-31(7-2)24-10-8-9-21(16-24)11-12-22-15-23(18-25(17-22)34-20(3)19-33-5)27(32)28-26-13-14-30(4)29-26\/h8-10,13-18,20H,6-7,19H2,1-5H3,(H,28,29,32)\/t20-\/m0\/s1", "inchi-key": "PJSFOJZUAHBGIV-FQEVSTJZSA-N", "molecularformula": "C27H32N4O3", "molecularweight": "460.57", "heavyatoms": "34", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.33", "rotatablebonds": "10", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "135.94", "tpsa": "68.62", "ilogp": "4.44", "xlogp3": "4.53", "wlogp": "4.22", "mlogp": "3.13", "silicos-it_logp": "4.2", "consensus_logp": "4.1", "esol_logs": "-5.26", "esol_solubility_mg": "0.00253", "esol_solubility_mol": "0.0000055", "esol_class": "Moderately soluble", "ali_logs": "-5.69", "ali_solubility_mg": "0.000934", "ali_solubility_mol": "0.00000203", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.41", "silicos-it_solubility_mg": "0.000018", "silicos-it_solubility_mol": "3.91E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.89", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.21", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "5.782", "SASA": "902.408", "FOSA": "510.51", "FISA": "60.737", "PISA": "331.15", "WPSA": "0", "volume": "1584.69", "donorHB": "1", "accptHB": "7.45", "dip_2_V": "0.021096", "ACxDN_5_SA": "0.0082557", "glob": "0.728436", "QPpolrz": "53.365", "QPlogPC16": "16.525", "QPlogPoct": "22.846", "QPlogPw": "10.933", "QPlogPo_w": "6.039", "QPlogS": "-8.05", "CIQPlogS": "-6.608", "QPlogHERG": "-7.505", "QPPCaco": "2629.87", "QPlogBB": "-0.863", "QPPMDCK": "1406.85", "QPlogKp": "-0.416", "IP_eV": "8.316", "EA_eV": "0.454", "metab": "4", "QPlogKhsa": "0.932", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00157486" }, { "gkdb_id": "GKA41-20c", "pdb_name": "GKA41-20c", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.006", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =0.17 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Design and synthesis of acetylenyl benzamide derivatives as novel glucokinase activators for the treatment of t2dm. ACS Med. Chem. Lett. (2015)", "doi": "doi:10.1021\/ml5004712", "indexval": "1076", "pubchem_id": "76685070", "chembl_id": "CHEMBL3577727", "zinc_id": "", "bindingdb id": "BDBM50089108", "iupac name": "3-[2-[3-[2-(dimethylamino)ethylamino]phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide", "smiles": "COC[C@@H](Oc1cc(C#Cc2cccc(c2)NCCN(C)C)cc(c1)C(=O)Nc1ccn(n1)C)C", "inchi": "InChI=1S\/C27H33N5O3\/c1-20(19-34-5)35-25-17-22(15-23(18-25)27(33)29-26-11-13-32(4)30-26)10-9-21-7-6-8-24(16-21)28-12-14-31(2)3\/h6-8,11,13,15-18,20,28H,12,14,19H2,1-5H3,(H,29,30,33)\/t20-\/m0\/s1", "inchi-key": "HYNFNSKOKNVWOK-FQEVSTJZSA-N", "molecularformula": "C27H33N5O3", "molecularweight": "475.58", "heavyatoms": "35", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.33", "rotatablebonds": "11", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "138.75", "tpsa": "80.65", "ilogp": "4.43", "xlogp3": "3.7", "wlogp": "3.16", "mlogp": "2.34", "silicos-it_logp": "3.43", "consensus_logp": "3.41", "esol_logs": "-4.75", "esol_solubility_mg": "0.0084", "esol_solubility_mol": "0.0000177", "esol_class": "Moderately soluble", "ali_logs": "-5.08", "ali_solubility_mg": "0.00392", "ali_solubility_mol": "0.00000823", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.44", "silicos-it_solubility_mg": "0.0000171", "silicos-it_solubility_mol": "0.000000036", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.57", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "1", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.3", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "5.108", "SASA": "923.706", "FOSA": "499.31", "FISA": "78.946", "PISA": "345.44", "WPSA": "0", "volume": "1616.94", "donorHB": "2", "accptHB": "9.45", "dip_2_V": "0.016138", "ACxDN_5_SA": "0.0144681", "glob": "0.721263", "QPpolrz": "54.15", "QPlogPC16": "17.378", "QPlogPoct": "25.631", "QPlogPw": "14.419", "QPlogPo_w": "4.615", "QPlogS": "-6.243", "CIQPlogS": "-5.038", "QPlogHERG": "-8.416", "QPPCaco": "440.713", "QPlogBB": "-0.773", "QPPMDCK": "225.738", "QPlogKp": "-2.668", "IP_eV": "8.151", "EA_eV": "0.316", "metab": "6", "QPlogKhsa": "0.533", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00058323" }, { "gkdb_id": "GKA41-20d", "pdb_name": "GKA41-20d", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.006", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =0.51 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Design and synthesis of acetylenyl benzamide derivatives as novel glucokinase activators for the treatment of t2dm. ACS Med. Chem. Lett. (2015)", "doi": "doi:10.1021\/ml5004712", "indexval": "1077", "pubchem_id": "122177985", "chembl_id": "CHEMBL3577728", "zinc_id": "", "bindingdb id": "BDBM50089134", "iupac name": "3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-pyrrolidin-1-ylethylamino)phenyl]ethynyl]benzamide", "smiles": "COC[C@@H](Oc1cc(C#Cc2cccc(c2)NCCN2CCCC2)cc(c1)C(=O)Nc1ccn(n1)C)C", "inchi": "InChI=1S\/C29H35N5O3\/c1-22(21-36-3)37-27-19-24(17-25(20-27)29(35)31-28-11-15-33(2)32-28)10-9-23-7-6-8-26(18-23)30-12-16-34-13-4-5-14-34\/h6-8,11,15,17-20,22,30H,4-5,12-14,16,21H2,1-3H3,(H,31,32,35)\/t22-\/m0\/s1", "inchi-key": "JWQMBZQEEXKZNS-QFIPXVFZSA-N", "molecularformula": "C29H35N5O3", "molecularweight": "501.62", "heavyatoms": "37", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.38", "rotatablebonds": "11", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "150.16", "tpsa": "80.65", "ilogp": "4.75", "xlogp3": "4.19", "wlogp": "3.31", "mlogp": "2.73", "silicos-it_logp": "4.04", "consensus_logp": "3.81", "esol_logs": "-5.2", "esol_solubility_mg": "0.00314", "esol_solubility_mol": "0.00000626", "esol_class": "Moderately soluble", "ali_logs": "-5.59", "ali_solubility_mg": "0.00128", "ali_solubility_mol": "0.00000255", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.75", "silicos-it_solubility_mg": "0.00000892", "silicos-it_solubility_mol": "1.78E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.38", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.44", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "4.228", "SASA": "970.876", "FOSA": "546.43", "FISA": "72.76", "PISA": "351.67", "WPSA": "0", "volume": "1701.27", "donorHB": "2", "accptHB": "9.45", "dip_2_V": "0.010509", "ACxDN_5_SA": "0.0137652", "glob": "0.709879", "QPpolrz": "57.584", "QPlogPC16": "18.348", "QPlogPoct": "26.683", "QPlogPw": "14.533", "QPlogPo_w": "5.184", "QPlogS": "-7.067", "CIQPlogS": "-5.596", "QPlogHERG": "-8.63", "QPPCaco": "504.448", "QPlogBB": "-0.724", "QPPMDCK": "261.222", "QPlogKp": "-2.532", "IP_eV": "8.015", "EA_eV": "0.331", "metab": "6", "QPlogKhsa": "0.747", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "79.758", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "22", "noncon": "4", "Jm": "0.00012628" }, { "gkdb_id": "GKA41-20e", "pdb_name": "GKA41-20e", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.006", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =0.61 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Design and synthesis of acetylenyl benzamide derivatives as novel glucokinase activators for the treatment of t2dm. ACS Med. Chem. Lett. (2015)", "doi": "doi:10.1021\/ml5004712", "indexval": "1078", "pubchem_id": "122177986", "chembl_id": "CHEMBL3577729", "zinc_id": "", "bindingdb id": "BDBM50089135", "iupac name": "3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-piperidin-1-ylethylamino)phenyl]ethynyl]benzamide", "smiles": "COC[C@@H](Oc1cc(C#Cc2cccc(c2)NCCN2CCCCC2)cc(c1)C(=O)Nc1ccn(n1)C)C", "inchi": "InChI=1S\/C30H37N5O3\/c1-23(22-37-3)38-28-20-25(18-26(21-28)30(36)32-29-12-16-34(2)33-29)11-10-24-8-7-9-27(19-24)31-13-17-35-14-5-4-6-15-35\/h7-9,12,16,18-21,23,31H,4-6,13-15,17,22H2,1-3H3,(H,32,33,36)\/t23-\/m0\/s1", "inchi-key": "QGCPKNRDVLGORJ-QHCPKHFHSA-N", "molecularformula": "C30H37N5O3", "molecularweight": "515.65", "heavyatoms": "38", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.4", "rotatablebonds": "11", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "154.97", "tpsa": "80.65", "ilogp": "4.89", "xlogp3": "4.55", "wlogp": "3.7", "mlogp": "2.93", "silicos-it_logp": "4.29", "consensus_logp": "4.07", "esol_logs": "-5.51", "esol_solubility_mg": "0.0016", "esol_solubility_mol": "0.0000031", "esol_class": "Moderately soluble", "ali_logs": "-5.97", "ali_solubility_mg": "0.000557", "ali_solubility_mol": "0.00000108", "ali_class": "Moderately soluble", "silicos-it_logsw": "-8.01", "silicos-it_solubility_mg": "0.000005", "silicos-it_solubility_mol": "9.71E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.21", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.54", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "4.949", "SASA": "1007.6", "FOSA": "571.57", "FISA": "77.919", "PISA": "358.10", "WPSA": "0", "volume": "1760.17", "donorHB": "2", "accptHB": "9.45", "dip_2_V": "0.013915", "ACxDN_5_SA": "0.0132635", "glob": "0.699703", "QPpolrz": "60.003", "QPlogPC16": "19.159", "QPlogPoct": "27.557", "QPlogPw": "14.7", "QPlogPo_w": "5.518", "QPlogS": "-7.713", "CIQPlogS": "-5.871", "QPlogHERG": "-8.825", "QPPCaco": "450.706", "QPlogBB": "-0.822", "QPPMDCK": "231.275", "QPlogKp": "-2.605", "IP_eV": "8.213", "EA_eV": "0.364", "metab": "6", "QPlogKhsa": "0.896", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "80.837", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "5", "Jm": "2.48373E-0" }, { "gkdb_id": "GKA41-20f", "pdb_name": "GKA41-20f", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.02", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =0.55 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Design and synthesis of acetylenyl benzamide derivatives as novel glucokinase activators for the treatment of t2dm. ACS Med. Chem. Lett. (2015)", "doi": "doi:10.1021\/ml5004712", "indexval": "1079", "pubchem_id": "122177987", "chembl_id": "CHEMBL3577730", "zinc_id": "", "bindingdb id": "BDBM50089136", "iupac name": "3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-morpholin-4-ylethylamino)phenyl]ethynyl]benzamide", "smiles": "COC[C@@H](Oc1cc(C#Cc2cccc(c2)NCCN2CCOCC2)cc(c1)C(=O)Nc1ccn(n1)C)C", "inchi": "InChI=1S\/C29H35N5O4\/c1-22(21-36-3)38-27-19-24(17-25(20-27)29(35)31-28-9-11-33(2)32-28)8-7-23-5-4-6-26(18-23)30-10-12-34-13-15-37-16-14-34\/h4-6,9,11,17-20,22,30H,10,12-16,21H2,1-3H3,(H,31,32,35)\/t22-\/m0\/s1", "inchi-key": "XLHQJZBPWPNFJN-QFIPXVFZSA-N", "molecularformula": "C29H35N5O4", "molecularweight": "517.62", "heavyatoms": "38", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.38", "rotatablebonds": "11", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "151.25", "tpsa": "89.88", "ilogp": "4.58", "xlogp3": "3.33", "wlogp": "2.55", "mlogp": "1.96", "silicos-it_logp": "3.64", "consensus_logp": "3.21", "esol_logs": "-4.75", "esol_solubility_mg": "0.00916", "esol_solubility_mol": "0.0000177", "esol_class": "Moderately soluble", "ali_logs": "-4.89", "ali_solubility_mg": "0.0066", "ali_solubility_mol": "0.0000128", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.47", "silicos-it_solubility_mg": "0.0000175", "silicos-it_solubility_mol": "3.37E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.09", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "4.53", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "4.671", "SASA": "904.06", "FOSA": "505.19", "FISA": "82.05", "PISA": "316.81", "WPSA": "0", "volume": "1661.20", "donorHB": "2", "accptHB": "11.15", "dip_2_V": "0.013134", "ACxDN_5_SA": "0.0174418", "glob": "0.750326", "QPpolrz": "55.648", "QPlogPC16": "17.283", "QPlogPoct": "27.194", "QPlogPw": "15.873", "QPlogPo_w": "4.153", "QPlogS": "-5.278", "CIQPlogS": "-5.301", "QPlogHERG": "-7.809", "QPPCaco": "411.827", "QPlogBB": "-0.733", "QPPMDCK": "209.789", "QPlogKp": "-2.826", "IP_eV": "8.213", "EA_eV": "0.324", "metab": "7", "QPlogKhsa": "0.335", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "85.101", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "4", "Jm": "0.00407109" }, { "gkdb_id": "GKA41-20g", "pdb_name": "GKA41-20g", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.039", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =1.23 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Design and synthesis of acetylenyl benzamide derivatives as novel glucokinase activators for the treatment of t2dm. ACS Med. Chem. Lett. (2015)", "doi": "doi:10.1021\/ml5004712", "indexval": "1080", "pubchem_id": "122177988", "chembl_id": "CHEMBL3577731", "zinc_id": "ZINC000020034713", "bindingdb id": "BDBM50089137", "iupac name": "3-[2-[3-(2-methoxyethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide", "smiles": "COCCNc1cccc(c1)C#Cc1cc(O[C@H](COC)C)cc(c1)C(=O)Nc1ccn(n1)C", "inchi": "InChI=1S\/C26H30N4O4\/c1-19(18-33-4)34-24-16-21(9-8-20-6-5-7-23(15-20)27-11-13-32-3)14-22(17-24)26(31)28-25-10-12-30(2)29-25\/h5-7,10,12,14-17,19,27H,11,13,18H2,1-4H3,(H,28,29,31)\/t19-\/m0\/s1", "inchi-key": "CWHZDWWBUMWOKH-IBGZPJMESA-N", "molecularformula": "C26H30N4O4", "molecularweight": "462.54", "heavyatoms": "34", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.31", "rotatablebonds": "11", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "132.13", "tpsa": "86.64", "ilogp": "4.14", "xlogp3": "3.52", "wlogp": "3.24", "mlogp": "2.14", "silicos-it_logp": "3.78", "consensus_logp": "3.37", "esol_logs": "-4.57", "esol_solubility_mg": "0.0125", "esol_solubility_mol": "0.000027", "esol_class": "Moderately soluble", "ali_logs": "-5.02", "ali_solubility_mg": "0.00438", "ali_solubility_mol": "0.00000948", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.47", "silicos-it_solubility_mg": "0.0000155", "silicos-it_solubility_mol": "3.35E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.62", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "1", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.15", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.083", "SASA": "906.899", "FOSA": "478.48", "FISA": "77.285", "PISA": "351.12", "WPSA": "0", "volume": "1560.88", "donorHB": "2", "accptHB": "9.15", "dip_2_V": "0.041857", "ACxDN_5_SA": "0.0142685", "glob": "0.717551", "QPpolrz": "51.961", "QPlogPC16": "16.905", "QPlogPoct": "25.018", "QPlogPw": "14.111", "QPlogPo_w": "4.932", "QPlogS": "-7.281", "CIQPlogS": "-5.945", "QPlogHERG": "-7.777", "QPPCaco": "1832.32", "QPlogBB": "-1.16", "QPPMDCK": "951.972", "QPlogKp": "-0.555", "IP_eV": "8.208", "EA_eV": "0.286", "metab": "6", "QPlogKhsa": "0.441", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00674283" }, { "gkdb_id": "GKA41-20h", "pdb_name": "GKA41-20h", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.009", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =0.9 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Design and synthesis of acetylenyl benzamide derivatives as novel glucokinase activators for the treatment of t2dm. ACS Med. Chem. Lett. (2015)", "doi": "doi:10.1021\/ml5004712", "indexval": "1081", "pubchem_id": "122177989", "chembl_id": "CHEMBL3577732", "zinc_id": "", "bindingdb id": "BDBM50089177", "iupac name": "3-[(2S)-1-methoxypropan-2-yl]oxy-5-[2-[3-[2-(2-methylimidazol-1-yl)ethylamino]phenyl]ethynyl]-N-(1-methylpyrazol-3-yl)benzamide", "smiles": "COC[C@@H](Oc1cc(C#Cc2cccc(c2)NCCn2ccnc2C)cc(c1)C(=O)Nc1ccn(n1)C)C", "inchi": "InChI=1S\/C29H32N6O3\/c1-21(20-37-4)38-27-18-24(16-25(19-27)29(36)32-28-10-13-34(3)33-28)9-8-23-6-5-7-26(17-23)31-12-15-35-14-11-30-22(35)2\/h5-7,10-11,13-14,16-19,21,31H,12,15,20H2,1-4H3,(H,32,33,36)\/t21-\/m0\/s1", "inchi-key": "PHPGEFZFXQKVHC-NRFANRHFSA-N", "molecularformula": "C29H32N6O3", "molecularweight": "512.6", "heavyatoms": "38", "aromaticheavyatoms": "22", "stereocentres": "1", "fractioncsp3": "0.28", "rotatablebonds": "11", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "147.77", "tpsa": "95.23", "ilogp": "3.93", "xlogp3": "3.78", "wlogp": "3.8", "mlogp": "2.18", "silicos-it_logp": "3.73", "consensus_logp": "3.49", "esol_logs": "-5.1", "esol_solubility_mg": "0.00405", "esol_solubility_mol": "0.00000791", "esol_class": "Moderately soluble", "ali_logs": "-5.47", "ali_solubility_mg": "0.00172", "ali_solubility_mol": "0.00000336", "ali_class": "Moderately soluble", "silicos-it_logsw": "-8.21", "silicos-it_solubility_mg": "0.00000317", "silicos-it_solubility_mol": "6.18E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.74", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.47", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.507", "SASA": "1001.37", "FOSA": "453.48", "FISA": "108.21", "PISA": "439.67", "WPSA": "0", "volume": "1732.48", "donorHB": "2", "accptHB": "8.95", "dip_2_V": "0.024440", "ACxDN_5_SA": "0.0126399", "glob": "0.696651", "QPpolrz": "59.674", "QPlogPC16": "19.728", "QPlogPoct": "27.57", "QPlogPw": "14.954", "QPlogPo_w": "5.966", "QPlogS": "-9.014", "CIQPlogS": "-7.32", "QPlogHERG": "-8.537", "QPPCaco": "932.638", "QPlogBB": "-1.646", "QPPMDCK": "458.79", "QPlogKp": "-0.813", "IP_eV": "8.577", "EA_eV": "0.4", "metab": "6", "QPlogKhsa": "0.922", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "89.113", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "22", "noncon": "0", "Jm": "7.64198E-0" }, { "gkdb_id": "GKA41-21", "pdb_name": "GKA41-21", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.039", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =1.37 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Design and synthesis of acetylenyl benzamide derivatives as novel glucokinase activators for the treatment of t2dm. ACS Med. Chem. Lett. (2015)", "doi": "doi:10.1021\/ml5004712", "indexval": "1082", "pubchem_id": "122177982", "chembl_id": "CHEMBL3577724", "zinc_id": "", "bindingdb id": "BDBM50089103", "iupac name": "3-[2-(3-hydroxyphenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide", "smiles": "COC[C@@H](Oc1cc(C#Cc2cccc(c2)O)cc(c1)C(=O)Nc1ccn(n1)C)C", "inchi": "InChI=1S\/C23H23N3O4\/c1-16(15-29-3)30-21-13-18(8-7-17-5-4-6-20(27)12-17)11-19(14-21)23(28)24-22-9-10-26(2)25-22\/h4-6,9-14,16,27H,15H2,1-3H3,(H,24,25,28)\/t16-\/m0\/s1", "inchi-key": "PJTAOMSSUKRPQE-INIZCTEOSA-N", "molecularformula": "C23H23N3O4", "molecularweight": "405.45", "heavyatoms": "30", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.22", "rotatablebonds": "7", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "114.15", "tpsa": "85.61", "ilogp": "3.52", "xlogp3": "3.32", "wlogp": "3.08", "mlogp": "2.3", "silicos-it_logp": "3.18", "consensus_logp": "3.08", "esol_logs": "-4.4", "esol_solubility_mg": "0.016", "esol_solubility_mol": "0.0000396", "esol_class": "Moderately soluble", "ali_logs": "-4.79", "ali_solubility_mg": "0.00651", "ali_solubility_mol": "0.0000161", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.97", "silicos-it_solubility_mg": "0.000438", "silicos-it_solubility_mol": "0.00000108", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.42", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "3.71", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.431", "SASA": "782.232", "FOSA": "290.36", "FISA": "117.37", "PISA": "374.49", "WPSA": "0", "volume": "1345.10", "donorHB": "2", "accptHB": "7.2", "dip_2_V": "0.052844", "ACxDN_5_SA": "0.013017", "glob": "0.753355", "QPpolrz": "45.475", "QPlogPC16": "14.904", "QPlogPoct": "22.336", "QPlogPw": "12.983", "QPlogPo_w": "4.168", "QPlogS": "-6.303", "CIQPlogS": "-5.567", "QPlogHERG": "-7.309", "QPPCaco": "763.492", "QPlogBB": "-1.358", "QPPMDCK": "369.552", "QPlogKp": "-1.499", "IP_eV": "8.927", "EA_eV": "0.519", "metab": "3", "QPlogKhsa": "0.41", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00638418" }, { "gkdb_id": "GKA41-22a", "pdb_name": "GKA41-22a", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.053", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =1.84 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Design and synthesis of acetylenyl benzamide derivatives as novel glucokinase activators for the treatment of t2dm. ACS Med. Chem. Lett. (2015)", "doi": "doi:10.1021\/ml5004712", "indexval": "1083", "pubchem_id": "122177990", "chembl_id": "CHEMBL3577733", "zinc_id": "", "bindingdb id": "BDBM50089178", "iupac name": "3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(3-propan-2-yloxyphenyl)ethynyl]benzamide", "smiles": "COC[C@@H](Oc1cc(C#Cc2cccc(c2)OC(C)C)cc(c1)C(=O)Nc1ccn(n1)C)C", "inchi": "InChI=1S\/C26H29N3O4\/c1-18(2)32-23-8-6-7-20(14-23)9-10-21-13-22(16-24(15-21)33-19(3)17-31-5)26(30)27-25-11-12-29(4)28-25\/h6-8,11-16,18-19H,17H2,1-5H3,(H,27,28,30)\/t19-\/m0\/s1", "inchi-key": "DNVSMCGZRALRRL-IBGZPJMESA-N", "molecularformula": "C26H29N3O4", "molecularweight": "447.53", "heavyatoms": "33", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.31", "rotatablebonds": "9", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "128.23", "tpsa": "74.61", "ilogp": "4.37", "xlogp3": "4.45", "wlogp": "4.16", "mlogp": "2.93", "silicos-it_logp": "4.38", "consensus_logp": "4.06", "esol_logs": "-5.21", "esol_solubility_mg": "0.00279", "esol_solubility_mol": "0.00000623", "esol_class": "Moderately soluble", "ali_logs": "-5.74", "ali_solubility_mg": "0.000822", "ali_solubility_mol": "0.00000184", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.06", "silicos-it_solubility_mg": "0.0000386", "silicos-it_solubility_mol": "8.63E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.87", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.06", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "5.511", "SASA": "851.078", "FOSA": "448.50", "FISA": "60.44", "PISA": "342.13", "WPSA": "0", "volume": "1489.30", "donorHB": "1", "accptHB": "7.2", "dip_2_V": "0.020391", "ACxDN_5_SA": "0.0084599", "glob": "0.741057", "QPpolrz": "50.294", "QPlogPC16": "15.55", "QPlogPoct": "21.725", "QPlogPw": "10.856", "QPlogPo_w": "5.563", "QPlogS": "-7.391", "CIQPlogS": "-6.445", "QPlogHERG": "-7.354", "QPPCaco": "2646.93", "QPlogBB": "-0.773", "QPPMDCK": "1416.72", "QPlogKp": "-0.468", "IP_eV": "8.854", "EA_eV": "0.48", "metab": "3", "QPlogKhsa": "0.773", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00618698" }, { "gkdb_id": "GKA41-22b", "pdb_name": "GKA41-22b", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.046", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =0.95 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Design and synthesis of acetylenyl benzamide derivatives as novel glucokinase activators for the treatment of t2dm. ACS Med. Chem. Lett. (2015)", "doi": "doi:10.1021\/ml5004712", "indexval": "1084", "pubchem_id": "122177991", "chembl_id": "CHEMBL3577734", "zinc_id": "", "bindingdb id": "BDBM50089179", "iupac name": "3-[2-[3-(cyanomethoxy)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide", "smiles": "COC[C@@H](Oc1cc(C#Cc2cccc(c2)OCC#N)cc(c1)C(=O)Nc1ccn(n1)C)C", "inchi": "InChI=1S\/C25H24N4O4\/c1-18(17-31-3)33-23-15-20(8-7-19-5-4-6-22(14-19)32-12-10-26)13-21(16-23)25(30)27-24-9-11-29(2)28-24\/h4-6,9,11,13-16,18H,12,17H2,1-3H3,(H,27,28,30)\/t18-\/m0\/s1", "inchi-key": "PMROETUNRLSDTN-SFHVURJKSA-N", "molecularformula": "C25H24N4O4", "molecularweight": "444.48", "heavyatoms": "33", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.24", "rotatablebonds": "9", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "123.17", "tpsa": "98.4", "ilogp": "3.72", "xlogp3": "3.44", "wlogp": "3.28", "mlogp": "1.86", "silicos-it_logp": "3.67", "consensus_logp": "3.19", "esol_logs": "-4.55", "esol_solubility_mg": "0.0125", "esol_solubility_mol": "0.0000282", "esol_class": "Moderately soluble", "ali_logs": "-5.19", "ali_solubility_mg": "0.00289", "ali_solubility_mol": "0.0000065", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.74", "silicos-it_solubility_mg": "0.0000816", "silicos-it_solubility_mol": "0.000000184", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.57", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "3.91", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.527", "SASA": "853.905", "FOSA": "338.99", "FISA": "134.66", "PISA": "380.25", "WPSA": "0", "volume": "1463.07", "donorHB": "1", "accptHB": "8.7", "dip_2_V": "0.038723", "ACxDN_5_SA": "0.0101885", "glob": "0.729906", "QPpolrz": "48.967", "QPlogPC16": "16.19", "QPlogPoct": "22.648", "QPlogPw": "12.884", "QPlogPo_w": "4.269", "QPlogS": "-7.669", "CIQPlogS": "-6.77", "QPlogHERG": "-7.716", "QPPCaco": "523.454", "QPlogBB": "-1.785", "QPPMDCK": "245.748", "QPlogKp": "-1.606", "IP_eV": "8.931", "EA_eV": "0.605", "metab": "4", "QPlogKhsa": "0.328", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00023588" }, { "gkdb_id": "GKA41-22c", "pdb_name": "GKA41-22c", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.006", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =0.73 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. et al. Design and synthesis of acetylenyl benzamide derivatives as novel glucokinase activators for the treatment of t2dm. ACS Med. Chem. Lett. 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Design and synthesis of acetylenyl benzamide derivatives as novel glucokinase activators for the treatment of t2dm. ACS Med. Chem. Lett. 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Design and synthesis of acetylenyl benzamide derivatives as novel glucokinase activators for the treatment of t2dm. ACS Med. Chem. Lett. 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S. et al. SAR, pharmacokinetics, safety, and efficacy of glucokinase activating 2-(4-sulfonylphenyl)-N-thiazol-2-ylacetamides: Discovery of PSN-GK1. J. Med. Chem. 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O., Habash, M., Hatmal, M. M., Abdelazeem, A. H. & Qandil, A. Ligand-based modeling followed by in vitro bioassay yielded new potent glucokinase activators. J. Mol. Graph. Model. 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O., Habash, M., Hatmal, M. M., Abdelazeem, A. H. & Qandil, A. Ligand-based modeling followed by in vitro bioassay yielded new potent glucokinase activators. J. Mol. Graph. Model. 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O., Habash, M., Hatmal, M. M., Abdelazeem, A. H. & Qandil, A. Ligand-based modeling followed by in vitro bioassay yielded new potent glucokinase activators. J. Mol. Graph. Model. 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O., Habash, M., Hatmal, M. M., Abdelazeem, A. H. & Qandil, A. Ligand-based modeling followed by in vitro bioassay yielded new potent glucokinase activators. J. Mol. Graph. Model. 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O., Habash, M., Hatmal, M. M., Abdelazeem, A. H. & Qandil, A. Ligand-based modeling followed by in vitro bioassay yielded new potent glucokinase activators. J. Mol. Graph. Model. 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O., Habash, M., Hatmal, M. M., Abdelazeem, A. H. & Qandil, A. Ligand-based modeling followed by in vitro bioassay yielded new potent glucokinase activators. J. Mol. Graph. Model. 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S. et al. SAR, pharmacokinetics, safety, and efficacy of glucokinase activating 2-(4-sulfonylphenyl)-N-thiazol-2-ylacetamides: Discovery of PSN-GK1. J. Med. Chem. 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O., Habash, M., Hatmal, M. M., Abdelazeem, A. H. & Qandil, A. Ligand-based modeling followed by in vitro bioassay yielded new potent glucokinase activators. J. Mol. Graph. Model. 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O., Habash, M., Hatmal, M. M., Abdelazeem, A. H. & Qandil, A. Ligand-based modeling followed by in vitro bioassay yielded new potent glucokinase activators. J. Mol. Graph. Model. 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S. et al. SAR, pharmacokinetics, safety, and efficacy of glucokinase activating 2-(4-sulfonylphenyl)-N-thiazol-2-ylacetamides: Discovery of PSN-GK1. J. Med. Chem. 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S. et al. SAR, pharmacokinetics, safety, and efficacy of glucokinase activating 2-(4-sulfonylphenyl)-N-thiazol-2-ylacetamides: Discovery of PSN-GK1. J. Med. Chem. 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S. et al. SAR, pharmacokinetics, safety, and efficacy of glucokinase activating 2-(4-sulfonylphenyl)-N-thiazol-2-ylacetamides: Discovery of PSN-GK1. J. Med. Chem. 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S. et al. SAR, pharmacokinetics, safety, and efficacy of glucokinase activating 2-(4-sulfonylphenyl)-N-thiazol-2-ylacetamides: Discovery of PSN-GK1. J. Med. Chem. 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J. et al. Novel Series of Potent Glucokinase Activators Leading to the Discovery of AM-2394. ACS Med. Chem. Lett. 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J. et al. Novel Series of Potent Glucokinase Activators Leading to the Discovery of AM-2394. ACS Med. Chem. Lett. 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S. et al. SAR, pharmacokinetics, safety, and efficacy of glucokinase activating 2-(4-sulfonylphenyl)-N-thiazol-2-ylacetamides: Discovery of PSN-GK1. J. Med. Chem. 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J. et al. 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties. ACS Med. Chem. Lett. 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J. et al. 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties. ACS Med. Chem. Lett. 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J. et al. 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties. ACS Med. Chem. Lett. 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J. et al. 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties. ACS Med. Chem. Lett. 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J. et al. 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties. ACS Med. Chem. Lett. 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J. et al. 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties. ACS Med. Chem. Lett. 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J. et al. 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties. ACS Med. Chem. Lett. (2016)", "doi": "doi:10.1021\/acsmedchemlett.6b00145", "indexval": "1139", "pubchem_id": "155556274", "chembl_id": "CHEMBL4554222", "zinc_id": "", "bindingdb id": "BDBM50533117", "iupac name": "1-[5-[(1S,3S)-3-hydroxycyclohexyl]-4-(5-methylpyridin-3-yl)oxypyridin-2-yl]-3-methylurea", "smiles": "CNC(=O)Nc1ncc(c(c1)Oc1cncc(c1)C)[C@H]1CCC[C@@H](C1)O", "inchi": "InChI=1S\/C19H24N4O3\/c1-12-6-15(10-21-9-12)26-17-8-18(23-19(25)20-2)22-11-16(17)13-4-3-5-14(24)7-13\/h6,8-11,13-14,24H,3-5,7H2,1-2H3,(H2,20,22,23,25)\/t13-,14-\/m0\/s1", "inchi-key": "HYCSKZFLJZABFW-KBPBESRZSA-N", "molecularformula": "C19H24N4O3", "molecularweight": "356.42", "heavyatoms": "26", "aromaticheavyatoms": "12", "stereocentres": "2", "fractioncsp3": "0.42", "rotatablebonds": "6", "h-bondacceptors": "5", "h-bonddonors": "3", "molarrefractivity": "99.07", "tpsa": "96.37", "ilogp": "1.94", "xlogp3": "1.84", "wlogp": "3.16", "mlogp": "1.41", "silicos-it_logp": "2.04", "consensus_logp": "2.08", "esol_logs": "-3.15", "esol_solubility_mg": "0.25", "esol_solubility_mol": "0.000701", "esol_class": "Soluble", "ali_logs": "-3.48", "ali_solubility_mg": "0.117", "ali_solubility_mol": "0.000328", "ali_class": "Soluble", "silicos-it_logsw": "-5.32", "silicos-it_solubility_mg": "0.00169", "silicos-it_solubility_mol": "0.00000474", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.17", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "4.17", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "6.165", "SASA": "648.623", "FOSA": "350.78", "FISA": "168.02", "PISA": "129.81", "WPSA": "0", "volume": "1138.49", "donorHB": "3", "accptHB": "6.7", "dip_2_V": "0.033380", "ACxDN_5_SA": "0.0178914", "glob": "0.812941", "QPpolrz": "38.08", "QPlogPC16": "11.566", "QPlogPoct": "20.904", "QPlogPw": "15.383", "QPlogPo_w": "1.717", "QPlogS": "-4.053", "CIQPlogS": "-3.765", "QPlogHERG": "-3.803", "QPPCaco": "155.255", "QPlogBB": "-1.373", "QPPMDCK": "111.833", "QPlogKp": "-3.775", "IP_eV": "9.054", "EA_eV": "0.47", "metab": "6", "QPlogKhsa": "-0.139", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "76.216", "SAfluorine": "0", "SAamideO": "26.57", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "6", "Jm": "0.00529236" }, { "gkdb_id": "GKA44-17", "pdb_name": "GKA44-17", "ec50_2.5": "", "ec50_5": "0.11", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =0.53 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Kohn, T. J. et al. 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties. ACS Med. Chem. Lett. 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J. et al. 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties. ACS Med. Chem. Lett. 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J. et al. 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties. ACS Med. Chem. Lett. (2016)", "doi": "doi:10.1021\/acsmedchemlett.6b00145", "indexval": "1142", "pubchem_id": "155515486", "chembl_id": "CHEMBL4441772", "zinc_id": "", "bindingdb id": "BDBM50533106", "iupac name": "1-[4-(5-methoxypyridin-3-yl)oxy-5-(oxan-4-yl)pyridin-2-yl]-3-methylurea", "smiles": "CNC(=O)Nc1ncc(c(c1)Oc1cncc(c1)OC)C1CCOCC1", "inchi": "InChI=1S\/C18H22N4O4\/c1-19-18(23)22-17-8-16(26-14-7-13(24-2)9-20-10-14)15(11-21-17)12-3-5-25-6-4-12\/h7-12H,3-6H2,1-2H3,(H2,19,21,22,23)", "inchi-key": "NPKIDQHSXJPGIB-UHFFFAOYSA-N", "molecularformula": "C18H22N4O4", "molecularweight": "358.39", "heavyatoms": "26", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.39", "rotatablebonds": "7", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "95.71", "tpsa": "94.6", "ilogp": "1.88", "xlogp3": "1.01", "wlogp": "2.73", "mlogp": "0.66", "silicos-it_logp": "1.84", "consensus_logp": "1.63", "esol_logs": "-2.58", "esol_solubility_mg": "0.947", "esol_solubility_mol": "0.00264", "esol_class": "Soluble", "ali_logs": "-2.59", "ali_solubility_mg": "0.93", "ali_solubility_mol": "0.00259", "ali_class": "Soluble", "silicos-it_logsw": "-5.33", "silicos-it_solubility_mg": "0.00168", "silicos-it_solubility_mol": "0.00000468", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.77", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.36", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-1", "dipole": "5.182", "SASA": "618.09", "FOSA": "339.1", "FISA": "120.89", "PISA": "158.09", "WPSA": "0", "volume": "1103.93", "donorHB": "2", "accptHB": "7.45", "dip_2_V": "0.024325", "ACxDN_5_SA": "0.0170459", "glob": "0.835747", "QPpolrz": "36.967", "QPlogPC16": "10.888", "QPlogPoct": "19.23", "QPlogPw": "14.456", "QPlogPo_w": "1.748", "QPlogS": "-3.399", "CIQPlogS": "-3.652", "QPlogHERG": "-3.569", "QPPCaco": "434.499", "QPlogBB": "-0.831", "QPPMDCK": "340.143", "QPlogKp": "-2.807", "IP_eV": "9.213", "EA_eV": "0.58", "metab": "6", "QPlogKhsa": "-0.292", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "84.397", "SAfluorine": "0", "SAamideO": "26.57", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "5", "Jm": "0.22311426" }, { "gkdb_id": "GKA44-2", "pdb_name": "GKA44-2", "ec50_2.5": "", "ec50_5": "0.13", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =0.6 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Kohn, T. J. et al. 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties. ACS Med. Chem. Lett. (2016)", "doi": "doi:10.1021\/acsmedchemlett.6b00145", "indexval": "1125", "pubchem_id": "71603583", "chembl_id": "CHEMBL4453019", "zinc_id": "ZINC000206929766", "bindingdb id": "BDBM50533112", "iupac name": "1-[5-(2-hydroxyethyl)-4-(5-methylpyridin-3-yl)oxypyridin-2-yl]-3-methylurea", "smiles": "OCCc1cnc(cc1Oc1cncc(c1)C)NC(=O)NC", "inchi": "InChI=1S\/C15H18N4O3\/c1-10-5-12(9-17-7-10)22-13-6-14(19-15(21)16-2)18-8-11(13)3-4-20\/h5-9,20H,3-4H2,1-2H3,(H2,16,18,19,21)", "inchi-key": "HQFPTASIEPQWFA-UHFFFAOYSA-N", "molecularformula": "C15H18N4O3", "molecularweight": "302.33", "heavyatoms": "22", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.27", "rotatablebonds": "7", "h-bondacceptors": "5", "h-bonddonors": "3", "molarrefractivity": "81.95", "tpsa": "96.37", "ilogp": "1.48", "xlogp3": "0.59", "wlogp": "1.67", "mlogp": "0.45", "silicos-it_logp": "1.52", "consensus_logp": "1.14", "esol_logs": "-2.03", "esol_solubility_mg": "2.84", "esol_solubility_mol": "0.00938", "esol_class": "Soluble", "ali_logs": "-2.19", "ali_solubility_mg": "1.96", "ali_solubility_mol": "0.0065", "ali_class": "Soluble", "silicos-it_logsw": "-4.96", "silicos-it_solubility_mg": "0.00331", "silicos-it_solubility_mol": "0.000011", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.73", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "3.08", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "7.502", "SASA": "601.674", "FOSA": "281.15", "FISA": "157.94", "PISA": "162.57", "WPSA": "0", "volume": "1009.00", "donorHB": "3", "accptHB": "6.7", "dip_2_V": "0.055776", "ACxDN_5_SA": "0.0192874", "glob": "0.8086", "QPpolrz": "31.927", "QPlogPC16": "10.446", "QPlogPoct": "18.946", "QPlogPw": "14.931", "QPlogPo_w": "1.043", "QPlogS": "-3.001", "CIQPlogS": "-2.788", "QPlogHERG": "-4.03", "QPPCaco": "195.988", "QPlogBB": "-1.409", "QPPMDCK": "141.874", "QPlogKp": "-3.282", "IP_eV": "8.929", "EA_eV": "0.37", "metab": "6", "QPlogKhsa": "-0.539", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "74.076", "SAfluorine": "0", "SAamideO": "25.869", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "0", "Jm": "0.15773471" }, { "gkdb_id": "GKA44-20", "pdb_name": "GKA44-20", "ec50_2.5": "", "ec50_5": "0.4", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =0.69 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Kohn, T. J. et al. 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties. ACS Med. Chem. Lett. (2016)", "doi": "doi:10.1021\/acsmedchemlett.6b00145", "indexval": "1143", "pubchem_id": "71603582", "chembl_id": "CHEMBL4469348", "zinc_id": "ZINC000206929709", "bindingdb id": "BDBM50533113", "iupac name": "1-[5-(3,6-dihydro-2H-pyran-5-yl)-4-(5-methoxypyridin-3-yl)oxypyridin-2-yl]-3-methylurea", "smiles": "CNC(=O)Nc1ncc(c(c1)Oc1cncc(c1)OC)C1=CCCOC1", "inchi": "InChI=1S\/C18H20N4O4\/c1-19-18(23)22-17-7-16(26-14-6-13(24-2)8-20-9-14)15(10-21-17)12-4-3-5-25-11-12\/h4,6-10H,3,5,11H2,1-2H3,(H2,19,21,22,23)", "inchi-key": "CUVIBBDRTIYKKQ-UHFFFAOYSA-N", "molecularformula": "C18H20N4O4", "molecularweight": "356.38", "heavyatoms": "26", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.28", "rotatablebonds": "7", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "96.03", "tpsa": "94.6", "ilogp": "2.22", "xlogp3": "0.65", "wlogp": "2.64", "mlogp": "0.58", "silicos-it_logp": "1.83", "consensus_logp": "1.58", "esol_logs": "-2.34", "esol_solubility_mg": "1.63", "esol_solubility_mol": "0.00459", "esol_class": "Soluble", "ali_logs": "-2.21", "ali_solubility_mg": "2.19", "ali_solubility_mol": "0.00613", "ali_class": "Soluble", "silicos-it_logsw": "-5.31", "silicos-it_solubility_mg": "0.00173", "silicos-it_solubility_mol": "0.00000486", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-8.01", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.68", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-1", "dipole": "9.482", "SASA": "624.976", "FOSA": "334.57", "FISA": "120.89", "PISA": "169.51", "WPSA": "0", "volume": "1100.77", "donorHB": "2", "accptHB": "7.45", "dip_2_V": "0.081680", "ACxDN_5_SA": "0.0168581", "glob": "0.824962", "QPpolrz": "36.949", "QPlogPC16": "10.927", "QPlogPoct": "19.988", "QPlogPw": "14.55", "QPlogPo_w": "1.733", "QPlogS": "-3.511", "CIQPlogS": "-3.743", "QPlogHERG": "-3.798", "QPPCaco": "434.499", "QPlogBB": "-0.862", "QPPMDCK": "340.143", "QPlogKp": "-2.766", "IP_eV": "9.049", "EA_eV": "0.618", "metab": "7", "QPlogKhsa": "-0.309", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "84.306", "SAfluorine": "0", "SAamideO": "26.57", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "3", "Jm": "0.18817796" }, { "gkdb_id": "GKA44-21", "pdb_name": "GKA44-21", "ec50_2.5": "", "ec50_5": "0.16", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =0.65 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Kohn, T. J. et al. 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties. ACS Med. Chem. Lett. (2016)", "doi": "doi:10.1021\/acsmedchemlett.6b00145", "indexval": "1144", "pubchem_id": "71603520", "chembl_id": "CHEMBL4553907", "zinc_id": "ZINC000222682078", "bindingdb id": "BDBM50533114", "iupac name": "1-[4-(5-methoxypyridin-3-yl)oxy-5-[(3R)-oxan-3-yl]pyridin-2-yl]-3-methylurea", "smiles": "CNC(=O)Nc1ncc(c(c1)Oc1cncc(c1)OC)[C@H]1CCCOC1", "inchi": "InChI=1S\/C18H22N4O4\/c1-19-18(23)22-17-7-16(26-14-6-13(24-2)8-20-9-14)15(10-21-17)12-4-3-5-25-11-12\/h6-10,12H,3-5,11H2,1-2H3,(H2,19,21,22,23)\/t12-\/m0\/s1", "inchi-key": "APSOPISMEDAYTH-LBPRGKRZSA-N", "molecularformula": "C18H22N4O4", "molecularweight": "358.39", "heavyatoms": "26", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.39", "rotatablebonds": "7", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "95.71", "tpsa": "94.6", "ilogp": "2.16", "xlogp3": "1.01", "wlogp": "2.73", "mlogp": "0.66", "silicos-it_logp": "1.84", "consensus_logp": "1.68", "esol_logs": "-2.58", "esol_solubility_mg": "0.947", "esol_solubility_mol": "0.00264", "esol_class": "Soluble", "ali_logs": "-2.59", "ali_solubility_mg": "0.93", "ali_solubility_mol": "0.00259", "ali_class": "Soluble", "silicos-it_logsw": "-5.33", "silicos-it_solubility_mg": "0.00168", "silicos-it_solubility_mol": "0.00000468", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.77", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.94", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-1", "dipole": "8.593", "SASA": "622.203", "FOSA": "359.77", "FISA": "120.89", "PISA": "141.53", "WPSA": "0", "volume": "1103.95", "donorHB": "2", "accptHB": "7.45", "dip_2_V": "0.066885", "ACxDN_5_SA": "0.0169332", "glob": "0.830232", "QPpolrz": "36.809", "QPlogPC16": "10.765", "QPlogPoct": "19.711", "QPlogPw": "14.353", "QPlogPo_w": "1.724", "QPlogS": "-3.466", "CIQPlogS": "-3.652", "QPlogHERG": "-3.58", "QPPCaco": "434.499", "QPlogBB": "-0.847", "QPPMDCK": "340.143", "QPlogKp": "-2.865", "IP_eV": "9.2", "EA_eV": "0.569", "metab": "6", "QPlogKhsa": "-0.297", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "84.255", "SAfluorine": "0", "SAamideO": "26.57", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "5", "Jm": "0.16730238" }, { "gkdb_id": "GKA44-22", "pdb_name": "GKA44-22", "ec50_2.5": "", "ec50_5": "0.72", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =0.62 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Kohn, T. J. et al. 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties. ACS Med. Chem. Lett. (2016)", "doi": "doi:10.1021\/acsmedchemlett.6b00145", "indexval": "1145", "pubchem_id": "155547616", "chembl_id": "CHEMBL4533000", "zinc_id": "ZINC000222682078", "bindingdb id": "BDBM50533115", "iupac name": "1-[4-(5-methoxypyridin-3-yl)oxy-5-[(3S)-oxan-3-yl]pyridin-2-yl]-3-methylurea", "smiles": "CNC(=O)Nc1ncc(c(c1)Oc1cncc(c1)OC)[C@@H]1CCCOC1", "inchi": "InChI=1S\/C18H22N4O4\/c1-19-18(23)22-17-7-16(26-14-6-13(24-2)8-20-9-14)15(10-21-17)12-4-3-5-25-11-12\/h6-10,12H,3-5,11H2,1-2H3,(H2,19,21,22,23)\/t12-\/m1\/s1", "inchi-key": "APSOPISMEDAYTH-GFCCVEGCSA-N", "molecularformula": "C18H22N4O4", "molecularweight": "358.39", "heavyatoms": "26", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.39", "rotatablebonds": "7", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "95.71", "tpsa": "94.6", "ilogp": "2.16", "xlogp3": "1.01", "wlogp": "2.73", "mlogp": "0.66", "silicos-it_logp": "1.84", "consensus_logp": "1.68", "esol_logs": "-2.58", "esol_solubility_mg": "0.947", "esol_solubility_mol": "0.00264", "esol_class": "Soluble", "ali_logs": "-2.59", "ali_solubility_mg": "0.93", "ali_solubility_mol": "0.00259", "ali_class": "Soluble", "silicos-it_logsw": "-5.33", "silicos-it_solubility_mg": "0.00168", "silicos-it_solubility_mol": "0.00000468", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.77", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.94", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-1", "dipole": "7.716", "SASA": "620.141", "FOSA": "359.62", "FISA": "120.89", "PISA": "139.62", "WPSA": "0", "volume": "1103.24", "donorHB": "2", "accptHB": "7.45", "dip_2_V": "0.053967", "ACxDN_5_SA": "0.0169895", "glob": "0.832637", "QPpolrz": "36.763", "QPlogPC16": "10.747", "QPlogPoct": "19.523", "QPlogPw": "14.335", "QPlogPo_w": "1.72", "QPlogS": "-3.433", "CIQPlogS": "-3.652", "QPlogHERG": "-3.532", "QPPCaco": "434.499", "QPlogBB": "-0.84", "QPPMDCK": "340.143", "QPlogKp": "-2.872", "IP_eV": "9.202", "EA_eV": "0.587", "metab": "6", "QPlogKhsa": "-0.296", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "84.229", "SAfluorine": "0", "SAamideO": "26.57", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "5", "Jm": "0.17792276" }, { "gkdb_id": "GKA44-23", "pdb_name": "GKA44-23", "ec50_2.5": "", "ec50_5": "2.3", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =0.73 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Kohn, T. J. et al. 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties. ACS Med. Chem. Lett. (2016)", "doi": "doi:10.1021\/acsmedchemlett.6b00145", "indexval": "1146", "pubchem_id": "155545330", "chembl_id": "CHEMBL4527697", "zinc_id": "", "bindingdb id": "BDBM50533105", "iupac name": "1-[4-(5-methoxypyridin-3-yl)oxy-5-[(3S)-1-methylpiperidin-3-yl]pyridin-2-yl]-3-methylurea", "smiles": "CNC(=O)Nc1ncc(c(c1)Oc1cncc(c1)OC)[C@@H]1CCCN(C1)C", "inchi": "InChI=1S\/C19H25N5O3\/c1-20-19(25)23-18-8-17(27-15-7-14(26-3)9-21-10-15)16(11-22-18)13-5-4-6-24(2)12-13\/h7-11,13H,4-6,12H2,1-3H3,(H2,20,22,23,25)\/t13-\/m1\/s1", "inchi-key": "KGCLYJCUOWKEBI-CYBMUJFWSA-N", "molecularformula": "C19H25N5O3", "molecularweight": "371.43", "heavyatoms": "27", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.42", "rotatablebonds": "7", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "106.24", "tpsa": "88.61", "ilogp": "2.36", "xlogp3": "1.2", "wlogp": "2.27", "mlogp": "0.89", "silicos-it_logp": "1.47", "consensus_logp": "1.64", "esol_logs": "-2.77", "esol_solubility_mg": "0.637", "esol_solubility_mol": "0.00171", "esol_class": "Soluble", "ali_logs": "-2.66", "ali_solubility_mg": "0.818", "ali_solubility_mol": "0.0022", "ali_class": "Soluble", "silicos-it_logsw": "-5.3", "silicos-it_solubility_mg": "0.00184", "silicos-it_solubility_mol": "0.00000497", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "No", "log _kp": "-7.71", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.92", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "1", "dipole": "7.602", "SASA": "669.611", "FOSA": "402.94", "FISA": "127.34", "PISA": "139.31", "WPSA": "0", "volume": "1186.59", "donorHB": "2", "accptHB": "7.75", "dip_2_V": "0.048704", "ACxDN_5_SA": "0.0163679", "glob": "0.809488", "QPpolrz": "40.096", "QPlogPC16": "11.582", "QPlogPoct": "20.746", "QPlogPw": "14.791", "QPlogPo_w": "1.518", "QPlogS": "-2.931", "CIQPlogS": "-2.744", "QPlogHERG": "-4.631", "QPPCaco": "94.116", "QPlogBB": "-0.575", "QPPMDCK": "72.025", "QPlogKp": "-5.054", "IP_eV": "9.15", "EA_eV": "0.539", "metab": "6", "QPlogKhsa": "-0.162", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "71.156", "SAfluorine": "0", "SAamideO": "26.57", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "5", "Jm": "0.00383978" }, { "gkdb_id": "GKA44-24", "pdb_name": "GKA44-24", "ec50_2.5": "", "ec50_5": "0.94", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =0.66 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Kohn, T. J. et al. 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties. ACS Med. Chem. Lett. 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J. et al. 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties. ACS Med. Chem. Lett. 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J. et al. 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties. ACS Med. Chem. Lett. (2016)", "doi": "doi:10.1021\/acsmedchemlett.6b00145", "indexval": "1149", "pubchem_id": "155564114", "chembl_id": "CHEMBL4574797", "zinc_id": "", "bindingdb id": "BDBM50533116", "iupac name": "1-[5-[(3S)-4,4-difluorooxan-3-yl]-4-(5-methoxypyridin-3-yl)oxypyridin-2-yl]-3-methylurea", "smiles": "CNC(=O)Nc1ncc(c(c1)Oc1cncc(c1)OC)[C@H]1COCCC1(F)F", "inchi": "InChI=1S\/C18H20F2N4O4\/c1-21-17(25)24-16-6-15(28-12-5-11(26-2)7-22-8-12)13(9-23-16)14-10-27-4-3-18(14,19)20\/h5-9,14H,3-4,10H2,1-2H3,(H2,21,23,24,25)\/t14-\/m1\/s1", "inchi-key": "DETISJLWMDKKPO-CQSZACIVSA-N", "molecularformula": "C18H20F2N4O4", "molecularweight": "394.37", "heavyatoms": "28", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.39", "rotatablebonds": "7", "h-bondacceptors": "8", "h-bonddonors": "2", "molarrefractivity": "95.85", "tpsa": "94.6", "ilogp": "2.04", "xlogp3": "1.33", "wlogp": "3.82", "mlogp": "0.89", "silicos-it_logp": "2.26", "consensus_logp": "2.07", "esol_logs": "-2.98", "esol_solubility_mg": "0.415", "esol_solubility_mol": "0.00105", "esol_class": "Soluble", "ali_logs": "-2.92", "ali_solubility_mg": "0.476", "ali_solubility_mol": "0.00121", "ali_class": "Soluble", "silicos-it_logsw": "-5.85", "silicos-it_solubility_mg": "0.000558", "silicos-it_solubility_mol": "0.00000142", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.76", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.97", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-1", "dipole": "6.914", "SASA": "628.345", "FOSA": "316.79", "FISA": "120.08", "PISA": "142.27", "WPSA": "49.192", "volume": "1119.77", "donorHB": "2", "accptHB": "7.45", "dip_2_V": "0.042690", "ACxDN_5_SA": "0.0167677", "glob": "0.829955", "QPpolrz": "37.45", "QPlogPC16": "10.596", "QPlogPoct": "19.849", "QPlogPw": "14.332", "QPlogPo_w": "2.014", "QPlogS": "-3.803", "CIQPlogS": "-4.35", "QPlogHERG": "-3.588", "QPPCaco": "447.964", "QPlogBB": "-0.719", "QPPMDCK": "644.805", "QPlogKp": "-2.847", "IP_eV": "9.3", "EA_eV": "0.579", "metab": "6", "QPlogKhsa": "-0.258", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "86.19", "SAfluorine": "49.192", "SAamideO": "25.869", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "5", "Jm": "0.08812196" }, { "gkdb_id": "GKA44-3", "pdb_name": "GKA44-3", "ec50_2.5": "", "ec50_5": "0.066", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =0.55 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Kohn, T. J. et al. 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties. ACS Med. Chem. Lett. (2016)", "doi": "doi:10.1021\/acsmedchemlett.6b00145", "indexval": "1126", "pubchem_id": "155540236", "chembl_id": "CHEMBL4516141", "zinc_id": "", "bindingdb id": "BDBM50533102", "iupac name": "1-[5-(3-hydroxypropyl)-4-(5-methylpyridin-3-yl)oxypyridin-2-yl]-3-methylurea", "smiles": "OCCCc1cnc(cc1Oc1cncc(c1)C)NC(=O)NC", "inchi": "InChI=1S\/C16H20N4O3\/c1-11-6-13(10-18-8-11)23-14-7-15(20-16(22)17-2)19-9-12(14)4-3-5-21\/h6-10,21H,3-5H2,1-2H3,(H2,17,19,20,22)", "inchi-key": "MFOQNGMSQDNKQC-UHFFFAOYSA-N", "molecularformula": "C16H20N4O3", "molecularweight": "316.36", "heavyatoms": "23", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.31", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "3", "molarrefractivity": "86.76", "tpsa": "96.37", "ilogp": "1.79", "xlogp3": "0.95", "wlogp": "2.06", "mlogp": "0.7", "silicos-it_logp": "1.9", "consensus_logp": "1.48", "esol_logs": "-2.26", "esol_solubility_mg": "1.75", "esol_solubility_mol": "0.00552", "esol_class": "Soluble", "ali_logs": "-2.56", "ali_solubility_mg": "0.87", "ali_solubility_mol": "0.00275", "ali_class": "Soluble", "silicos-it_logsw": "-5.36", "silicos-it_solubility_mg": "0.00139", "silicos-it_solubility_mol": "0.0000044", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.56", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.18", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "8.554", "SASA": "625.061", "FOSA": "283.56", "FISA": "176.78", "PISA": "164.70", "WPSA": "0", "volume": "1056.83", "donorHB": "3", "accptHB": "6.7", "dip_2_V": "0.069243", "ACxDN_5_SA": "0.0185658", "glob": "0.802750", "QPpolrz": "33.219", "QPlogPC16": "11.07", "QPlogPoct": "19.634", "QPlogPw": "14.962", "QPlogPo_w": "1.195", "QPlogS": "-3.186", "CIQPlogS": "-3.044", "QPlogHERG": "-4.135", "QPPCaco": "128.21", "QPlogBB": "-1.687", "QPPMDCK": "90.933", "QPlogKp": "-3.525", "IP_eV": "9.111", "EA_eV": "0.387", "metab": "6", "QPlogKhsa": "-0.474", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "71.668", "SAfluorine": "0", "SAamideO": "26.57", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "0", "Jm": "0.06148185" }, { "gkdb_id": "GKA44-4", "pdb_name": "GKA44-4", "ec50_2.5": "", "ec50_5": "0.037", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =0.54 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Kohn, T. J. et al. 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties. ACS Med. Chem. Lett. (2016)", "doi": "doi:10.1021\/acsmedchemlett.6b00145", "indexval": "1127", "pubchem_id": "155545320", "chembl_id": "CHEMBL4529355", "zinc_id": "", "bindingdb id": "BDBM50533099", "iupac name": "1-[5-(4-hydroxybutyl)-4-(5-methylpyridin-3-yl)oxypyridin-2-yl]-3-methylurea", "smiles": "OCCCCc1cnc(cc1Oc1cncc(c1)C)NC(=O)NC", "inchi": "InChI=1S\/C17H22N4O3\/c1-12-7-14(11-19-9-12)24-15-8-16(21-17(23)18-2)20-10-13(15)5-3-4-6-22\/h7-11,22H,3-6H2,1-2H3,(H2,18,20,21,23)", "inchi-key": "BKCOKWFNOYAYES-UHFFFAOYSA-N", "molecularformula": "C17H22N4O3", "molecularweight": "330.38", "heavyatoms": "24", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.35", "rotatablebonds": "9", "h-bondacceptors": "5", "h-bonddonors": "3", "molarrefractivity": "91.57", "tpsa": "96.37", "ilogp": "2.01", "xlogp3": "1.3", "wlogp": "2.45", "mlogp": "0.95", "silicos-it_logp": "2.29", "consensus_logp": "1.8", "esol_logs": "-2.48", "esol_solubility_mg": "1.09", "esol_solubility_mol": "0.00329", "esol_class": "Soluble", "ali_logs": "-2.92", "ali_solubility_mg": "0.394", "ali_solubility_mol": "0.00119", "ali_class": "Soluble", "silicos-it_logsw": "-5.75", "silicos-it_solubility_mg": "0.000582", "silicos-it_solubility_mol": "0.00000176", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.39", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.29", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "8.561", "SASA": "644.788", "FOSA": "316.51", "FISA": "176.78", "PISA": "151.48", "WPSA": "0", "volume": "1107.88", "donorHB": "3", "accptHB": "6.7", "dip_2_V": "0.066152", "ACxDN_5_SA": "0.0179977", "glob": "0.803052", "QPpolrz": "34.493", "QPlogPC16": "11.484", "QPlogPoct": "19.995", "QPlogPw": "14.699", "QPlogPo_w": "1.487", "QPlogS": "-3.34", "CIQPlogS": "-3.304", "QPlogHERG": "-4.067", "QPPCaco": "128.21", "QPlogBB": "-1.746", "QPPMDCK": "90.933", "QPlogKp": "-3.476", "IP_eV": "9.109", "EA_eV": "0.486", "metab": "6", "QPlogKhsa": "-0.393", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "73.38", "SAfluorine": "0", "SAamideO": "26.57", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "0", "Jm": "0.05043920" }, { "gkdb_id": "GKA44-5", "pdb_name": "GKA44-5", "ec50_2.5": "", "ec50_5": "0.67", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "S0.5 (Half-maximal saturation) @ 1 \u03bcM GKA =0.56 mM\/L Glc", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Amgen Inc. & Array BioPharma (USA)", "primaryreference": "Kohn, T. J. et al. 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties. ACS Med. Chem. Lett. 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J. et al. 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties. ACS Med. Chem. Lett. 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J. et al. 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties. ACS Med. Chem. Lett. 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J. et al. 5-Alkyl-2-urea-Substituted Pyridines: Identification of Efficacious Glucokinase Activators with Improved Properties. ACS Med. Chem. Lett. 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S. et al. SAR, pharmacokinetics, safety, and efficacy of glucokinase activating 2-(4-sulfonylphenyl)-N-thiazol-2-ylacetamides: Discovery of PSN-GK1. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. (2016)", "doi": "doi:10.1021\/acs.jmedchem.5b01594", "indexval": "1159", "pubchem_id": "127040027", "chembl_id": "CHEMBL3764533", "zinc_id": "ZINC000653793814", "bindingdb id": "", "iupac name": "2-[1-(3-chlorophenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine", "smiles": "Clc1cccc(c1)C(c1cc2c([nH]1)nccc2)CC1CCCC1", "inchi": "InChI=1S\/C20H21ClN2\/c21-17-9-3-7-15(12-17)18(11-14-5-1-2-6-14)19-13-16-8-4-10-22-20(16)23-19\/h3-4,7-10,12-14,18H,1-2,5-6,11H2,(H,22,23)", "inchi-key": "AWPYWCSMAZGZHJ-UHFFFAOYSA-N", "molecularformula": "C20H21ClN2", "molecularweight": "324.85", "heavyatoms": "23", "aromaticheavyatoms": "15", "stereocentres": "1", "fractioncsp3": "0.35", "rotatablebonds": "4", "h-bondacceptors": "1", "h-bonddonors": "1", "molarrefractivity": "97.28", "tpsa": "28.68", "ilogp": "3.47", "xlogp3": "6.24", "wlogp": "5.93", "mlogp": "4.74", "silicos-it_logp": "6.01", "consensus_logp": "5.28", "esol_logs": "-6", "esol_solubility_mg": "0.000322", "esol_solubility_mol": "0.000000991", "esol_class": "Poorly soluble", "ali_logs": "-6.63", "ali_solubility_mg": "0.0000764", "ali_solubility_mol": "0.000000235", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.63", "silicos-it_solubility_mg": "0.0000076", "silicos-it_solubility_mol": "2.34E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-3.85", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.24", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "Yes", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "1", "dipole": "3.245", "SASA": "607.162", "FOSA": "203.66", "FISA": "37.164", "PISA": "294.81", "WPSA": "71.516", "volume": "1062.11", "donorHB": "1", "accptHB": "1", "dip_2_V": "0.009917", "ACxDN_5_SA": "0.001647", "glob": "0.829165", "QPpolrz": "36.599", "QPlogPC16": "11.129", "QPlogPoct": "14.093", "QPlogPw": "5.031", "QPlogPo_w": "5.871", "QPlogS": "-6.623", "CIQPlogS": "-6.252", "QPlogHERG": "-5.702", "QPPCaco": "4400.21", "QPlogBB": "0.138", "QPPMDCK": "6048.27", "QPlogKp": "-0.782", "IP_eV": "8.571", "EA_eV": "0.257", "metab": "3", "QPlogKhsa": "1.151", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "2", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "5", "Jm": "0.01279288" }, { "gkdb_id": "GKA45-23", "pdb_name": "GKA45-23", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 @ 8mM Glc= 1.41 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Servier Research Institute (Budapest, HUNGARY & Suresnes, FRANCE)", "primaryreference": "Paczal, A. et al. Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. (2016)", "doi": "doi:10.1021\/acs.jmedchem.5b01594", "indexval": "1164", "pubchem_id": "127041335", "chembl_id": "CHEMBL3764711", "zinc_id": "ZINC000653799697", "bindingdb id": "BDBM50145888", "iupac name": "2-[1-(3-chloro-4-diethoxyphosphorylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine", "smiles": "CCOP(=O)(c1ccc(cc1Cl)C(c1cc2c([nH]1)nccc2)CC1CCCC1)OCC", "inchi": "InChI=1S\/C24H30ClN2O3P\/c1-3-29-31(28,30-4-2)23-12-11-18(15-21(23)25)20(14-17-8-5-6-9-17)22-16-19-10-7-13-26-24(19)27-22\/h7,10-13,15-17,20H,3-6,8-9,14H2,1-2H3,(H,26,27)", "inchi-key": "SLFBSIWNCQBWFP-UHFFFAOYSA-N", "molecularformula": "C24H30ClN2O3P", "molecularweight": "460.93", "heavyatoms": "31", "aromaticheavyatoms": "15", "stereocentres": "1", "fractioncsp3": "0.46", "rotatablebonds": "9", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "128.04", "tpsa": "74.02", "ilogp": "4.23", "xlogp3": "6.09", "wlogp": "6.82", "mlogp": "4.18", "silicos-it_logp": "5.94", "consensus_logp": "5.45", "esol_logs": "-6.3", "esol_solubility_mg": "0.000232", "esol_solubility_mol": "0.000000503", "esol_class": "Poorly soluble", "ali_logs": "-7.43", "ali_solubility_mg": "0.0000173", "ali_solubility_mol": "3.76E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.6", "silicos-it_solubility_mg": "0.00000116", "silicos-it_solubility_mol": "2.51E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-4.79", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.4", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "Yes", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "2", "CNS": "0", "dipole": "5.427", "SASA": "792.635", "FOSA": "450.75", "FISA": "73.491", "PISA": "211.24", "WPSA": "57.149", "volume": "1415.87", "donorHB": "1", "accptHB": "6", "dip_2_V": "0.020803", "ACxDN_5_SA": "0.0075697", "glob": "0.769320", "QPpolrz": "46.748", "QPlogPC16": "14.205", "QPlogPoct": "20.143", "QPlogPw": "8.973", "QPlogPo_w": "5.603", "QPlogS": "-7.235", "CIQPlogS": "-7.067", "QPlogHERG": "-6.272", "QPPCaco": "1990.58", "QPlogBB": "-0.666", "QPPMDCK": "2140.8", "QPlogKp": "-1.266", "IP_eV": "8.725", "EA_eV": "0.47", "metab": "2", "QPlogKhsa": "0.885", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "5", "Jm": "0.00145516" }, { "gkdb_id": "GKA45-28a", "pdb_name": "GKA45-28a", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 @ 8mM Glc= 0.342 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Servier Research Institute (Budapest, HUNGARY & Suresnes, FRANCE)", "primaryreference": "Paczal, A. et al. Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. (2016)", "doi": "doi:10.1021\/acs.jmedchem.5b01594", "indexval": "1165", "pubchem_id": "127041336", "chembl_id": "CHEMBL3764930", "zinc_id": "ZINC000653799693", "bindingdb id": "BDBM50145887", "iupac name": "2-[1-(3-chloro-4-methoxyphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine", "smiles": "COc1ccc(cc1Cl)C(c1cc2c([nH]1)nccc2)CC1CCCC1", "inchi": "InChI=1S\/C21H23ClN2O\/c1-25-20-9-8-15(12-18(20)22)17(11-14-5-2-3-6-14)19-13-16-7-4-10-23-21(16)24-19\/h4,7-10,12-14,17H,2-3,5-6,11H2,1H3,(H,23,24)", "inchi-key": "RTCKQHHNBFDKIY-UHFFFAOYSA-N", "molecularformula": "C21H23ClN2O", "molecularweight": "354.87", "heavyatoms": "25", "aromaticheavyatoms": "15", "stereocentres": "1", "fractioncsp3": "0.38", "rotatablebonds": "5", "h-bondacceptors": "2", "h-bonddonors": "1", "molarrefractivity": "103.78", "tpsa": "37.91", "ilogp": "3.72", "xlogp3": "6.22", "wlogp": "5.94", "mlogp": "4.35", "silicos-it_logp": "6.05", "consensus_logp": "5.25", "esol_logs": "-6.07", "esol_solubility_mg": "0.0003", "esol_solubility_mol": "0.000000846", "esol_class": "Poorly soluble", "ali_logs": "-6.8", "ali_solubility_mg": "0.000056", "ali_solubility_mol": "0.000000158", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.74", "silicos-it_solubility_mg": "0.00000647", "silicos-it_solubility_mol": "1.82E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-4.05", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.33", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "Yes", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "3.87", "SASA": "641.083", "FOSA": "294.22", "FISA": "46.027", "PISA": "232.62", "WPSA": "68.203", "volume": "1133.42", "donorHB": "1", "accptHB": "1.75", "dip_2_V": "0.013211", "ACxDN_5_SA": "0.0027298", "glob": "0.820059", "QPpolrz": "38.217", "QPlogPC16": "11.408", "QPlogPoct": "14.988", "QPlogPw": "5.267", "QPlogPo_w": "5.873", "QPlogS": "-6.804", "CIQPlogS": "-6.587", "QPlogHERG": "-5.553", "QPPCaco": "3625.94", "QPlogBB": "-0.027", "QPPMDCK": "4705.79", "QPlogKp": "-1.068", "IP_eV": "8.602", "EA_eV": "0.277", "metab": "3", "QPlogKhsa": "1.161", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "3", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "5", "Jm": "0.00476237" }, { "gkdb_id": "GKA45-28b", "pdb_name": "GKA45-28b", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Emax (maximal activation potency)= 63.4%", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Servier Research Institute (Budapest, HUNGARY & Suresnes, FRANCE)", "primaryreference": "Paczal, A. et al. Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. (2016)", "doi": "doi:10.1021\/acs.jmedchem.5b01594", "indexval": "1166", "pubchem_id": "127041337", "chembl_id": "CHEMBL3765393", "zinc_id": "ZINC000653799691", "bindingdb id": "", "iupac name": "2-[1-(3-chloro-4-propan-2-yloxyphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine", "smiles": "CC(Oc1ccc(cc1Cl)C(c1cc2c([nH]1)nccc2)CC1CCCC1)C", "inchi": "InChI=1S\/C23H27ClN2O\/c1-15(2)27-22-10-9-17(13-20(22)24)19(12-16-6-3-4-7-16)21-14-18-8-5-11-25-23(18)26-21\/h5,8-11,13-16,19H,3-4,6-7,12H2,1-2H3,(H,25,26)", "inchi-key": "RROXJSLAUUOWNH-UHFFFAOYSA-N", "molecularformula": "C23H27ClN2O", "molecularweight": "382.93", "heavyatoms": "27", "aromaticheavyatoms": "15", "stereocentres": "1", "fractioncsp3": "0.43", "rotatablebonds": "6", "h-bondacceptors": "2", "h-bonddonors": "1", "molarrefractivity": "113.39", "tpsa": "37.91", "ilogp": "4.21", "xlogp3": "7.01", "wlogp": "6.72", "mlogp": "4.78", "silicos-it_logp": "6.65", "consensus_logp": "5.87", "esol_logs": "-6.65", "esol_solubility_mg": "0.0000866", "esol_solubility_mol": "0.000000226", "esol_class": "Poorly soluble", "ali_logs": "-7.62", "ali_solubility_mg": "0.00000915", "ali_solubility_mol": "2.39E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.15", "silicos-it_solubility_mg": "0.00000269", "silicos-it_solubility_mol": "7.01E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-3.66", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.59", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "Yes", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "4.298", "SASA": "682.369", "FOSA": "359.36", "FISA": "42.631", "PISA": "212.37", "WPSA": "67.999", "volume": "1226.47", "donorHB": "1", "accptHB": "1.75", "dip_2_V": "0.015060", "ACxDN_5_SA": "0.0025646", "glob": "0.812055", "QPpolrz": "41.105", "QPlogPC16": "12.128", "QPlogPoct": "15.936", "QPlogPw": "4.985", "QPlogPo_w": "6.471", "QPlogS": "-7.406", "CIQPlogS": "-7.174", "QPlogHERG": "-5.586", "QPPCaco": "3905.09", "QPlogBB": "-0.062", "QPPMDCK": "5085.48", "QPlogKp": "-0.981", "IP_eV": "8.614", "EA_eV": "0.292", "metab": "3", "QPlogKhsa": "1.382", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "3", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "5", "Jm": "0.00157028" }, { "gkdb_id": "GKA45-28c", "pdb_name": "GKA45-28c", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 @ 8mM Glc= 0.608 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Servier Research Institute (Budapest, HUNGARY & Suresnes, FRANCE)", "primaryreference": "Paczal, A. et al. Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. (2016)", "doi": "doi:10.1021\/acs.jmedchem.5b01594", "indexval": "1167", "pubchem_id": "127041338", "chembl_id": "CHEMBL3763349", "zinc_id": "ZINC000653799723", "bindingdb id": "BDBM50145886", "iupac name": "2-[1-[3-chloro-4-(1-methoxypropan-2-yloxy)phenyl]-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine", "smiles": "COCC(Oc1ccc(cc1Cl)C(c1cc2c([nH]1)nccc2)CC1CCCC1)C", "inchi": "InChI=1S\/C24H29ClN2O2\/c1-16(15-28-2)29-23-10-9-18(13-21(23)25)20(12-17-6-3-4-7-17)22-14-19-8-5-11-26-24(19)27-22\/h5,8-11,13-14,16-17,20H,3-4,6-7,12,15H2,1-2H3,(H,26,27)", "inchi-key": "ZWOHLWADEZHKEZ-UHFFFAOYSA-N", "molecularformula": "C24H29ClN2O2", "molecularweight": "412.95", "heavyatoms": "29", "aromaticheavyatoms": "15", "stereocentres": "2", "fractioncsp3": "0.46", "rotatablebonds": "8", "h-bondacceptors": "3", "h-bonddonors": "1", "molarrefractivity": "119.28", "tpsa": "47.14", "ilogp": "4.24", "xlogp3": "6.5", "wlogp": "6.34", "mlogp": "4.13", "silicos-it_logp": "6.58", "consensus_logp": "5.56", "esol_logs": "-6.35", "esol_solubility_mg": "0.000184", "esol_solubility_mol": "0.000000447", "esol_class": "Poorly soluble", "ali_logs": "-7.29", "ali_solubility_mg": "0.0000214", "ali_solubility_mol": "5.17E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.27", "silicos-it_solubility_mg": "0.0000022", "silicos-it_solubility_mol": "5.32E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-4.2", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.1", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "Yes", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "2.305", "SASA": "734.877", "FOSA": "416.04", "FISA": "30.484", "PISA": "220.35", "WPSA": "67.999", "volume": "1319.02", "donorHB": "1", "accptHB": "3.45", "dip_2_V": "0.004027", "ACxDN_5_SA": "0.0046947", "glob": "0.791501", "QPpolrz": "43.601", "QPlogPC16": "13.02", "QPlogPoct": "17.401", "QPlogPw": "6.316", "QPlogPo_w": "6.435", "QPlogS": "-7.398", "CIQPlogS": "-7.116", "QPlogHERG": "-5.957", "QPPCaco": "5091.16", "QPlogBB": "-0.076", "QPPMDCK": "6773.81", "QPlogKp": "-0.537", "IP_eV": "8.655", "EA_eV": "0.32", "metab": "4", "QPlogKhsa": "1.203", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "5", "Jm": "0.00479187" }, { "gkdb_id": "GKA45-29", "pdb_name": "GKA45-29", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 @ 8mM Glc= 0.173 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Servier Research Institute (Budapest, HUNGARY & Suresnes, FRANCE)", "primaryreference": "Paczal, A. et al. Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. (2016)", "doi": "doi:10.1021\/acs.jmedchem.5b01594", "indexval": "1168", "pubchem_id": "127042444", "chembl_id": "CHEMBL3764824", "zinc_id": "ZINC000653807574", "bindingdb id": "BDBM50145885", "iupac name": "methyl 2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoate", "smiles": "COC(=O)c1ccc(cc1Cl)C(c1cc2c([nH]1)nccc2)CC1CCCC1", "inchi": "InChI=1S\/C22H23ClN2O2\/c1-27-22(26)17-9-8-15(12-19(17)23)18(11-14-5-2-3-6-14)20-13-16-7-4-10-24-21(16)25-20\/h4,7-10,12-14,18H,2-3,5-6,11H2,1H3,(H,24,25)", "inchi-key": "SUUWNUCVOZUVCV-UHFFFAOYSA-N", "molecularformula": "C22H23ClN2O2", "molecularweight": "382.88", "heavyatoms": "27", "aromaticheavyatoms": "15", "stereocentres": "1", "fractioncsp3": "0.36", "rotatablebonds": "6", "h-bondacceptors": "3", "h-bonddonors": "1", "molarrefractivity": "108.56", "tpsa": "54.98", "ilogp": "3.72", "xlogp3": "6.1", "wlogp": "5.72", "mlogp": "4.45", "silicos-it_logp": "5.97", "consensus_logp": "5.19", "esol_logs": "-6.07", "esol_solubility_mg": "0.000324", "esol_solubility_mol": "0.000000847", "esol_class": "Poorly soluble", "ali_logs": "-7.04", "ali_solubility_mg": "0.0000353", "ali_solubility_mol": "9.21E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.67", "silicos-it_solubility_mg": "0.00000824", "silicos-it_solubility_mol": "2.15E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-4.3", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.48", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "Yes", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "0", "dipole": "4.713", "SASA": "686.862", "FOSA": "296.73", "FISA": "92.509", "PISA": "239.07", "WPSA": "58.548", "volume": "1210.82", "donorHB": "1", "accptHB": "3", "dip_2_V": "0.018346", "ACxDN_5_SA": "0.0043677", "glob": "0.799863", "QPpolrz": "41.376", "QPlogPC16": "12.471", "QPlogPoct": "16.972", "QPlogPw": "6.965", "QPlogPo_w": "5.49", "QPlogS": "-7.139", "CIQPlogS": "-6.674", "QPlogHERG": "-5.911", "QPPCaco": "1314.11", "QPlogBB": "-0.558", "QPPMDCK": "1390.92", "QPlogKp": "-1.902", "IP_eV": "8.707", "EA_eV": "0.558", "metab": "2", "QPlogKhsa": "1.123", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "5", "Jm": "0.00034851" }, { "gkdb_id": "GKA45-30", "pdb_name": "GKA45-30", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 @ 8mM Glc= 0.638 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Servier Research Institute (Budapest, HUNGARY & Suresnes, FRANCE)", "primaryreference": "Paczal, A. et al. Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. (2016)", "doi": "doi:10.1021\/acs.jmedchem.5b01594", "indexval": "1180", "pubchem_id": "127042497", "chembl_id": "CHEMBL3765276", "zinc_id": "ZINC000653808327", "bindingdb id": "", "iupac name": "5-bromo-2-[(Z)-1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentylethenyl]-1H-pyrrolo[2,3-b]pyridine", "smiles": "Brc1cnc2c(c1)cc([nH]2)\/C(=C\\C1CCCC1)\/c1ccc(c(c1)Cl)S(=O)(=O)C", "inchi": "InChI=1S\/C21H20BrClN2O2S\/c1-28(26,27)20-7-6-14(10-18(20)23)17(8-13-4-2-3-5-13)19-11-15-9-16(22)12-24-21(15)25-19\/h6-13H,2-5H2,1H3,(H,24,25)\/b17-8-", "inchi-key": "GTDSCFUKQIPFKO-IUXPMGMMSA-N", "molecularformula": "C21H20BrClN2O2S", "molecularweight": "479.82", "heavyatoms": "28", "aromaticheavyatoms": "15", "stereocentres": "0", "fractioncsp3": "0.29", "rotatablebonds": "4", "h-bondacceptors": "3", "h-bonddonors": "1", "molarrefractivity": "118.4", "tpsa": "71.2", "ilogp": "3.15", "xlogp3": "6.43", "wlogp": "7.09", "mlogp": "4.68", "silicos-it_logp": "5.84", "consensus_logp": "5.44", "esol_logs": "-7", "esol_solubility_mg": "0.0000482", "esol_solubility_mol": "0.0000001", "esol_class": "Poorly soluble", "ali_logs": "-7.72", "ali_solubility_mg": "0.00000917", "ali_solubility_mol": "1.91E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.3", "silicos-it_solubility_mg": "0.0000024", "silicos-it_solubility_mol": "5.01E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-4.66", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.37", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "Yes", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "4.969", "SASA": "704.687", "FOSA": "272.31", "FISA": "115.45", "PISA": "190.29", "WPSA": "126.62", "volume": "1249.27", "donorHB": "1", "accptHB": "5", "dip_2_V": "0.019767", "ACxDN_5_SA": "0.0070953", "glob": "0.796048", "QPpolrz": "43.091", "QPlogPC16": "13.145", "QPlogPoct": "19.072", "QPlogPw": "9.046", "QPlogPo_w": "4.932", "QPlogS": "-7.161", "CIQPlogS": "-7.868", "QPlogHERG": "-5.74", "QPPCaco": "796.21", "QPlogBB": "-0.582", "QPPMDCK": "1909.88", "QPlogKp": "-2.593", "IP_eV": "8.955", "EA_eV": "1.063", "metab": "2", "QPlogKhsa": "0.86", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "5", "Jm": "8.4469E-05" }, { "gkdb_id": "GKA45-41c", "pdb_name": "GKA45-41c", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Emax (maximal activation potency)= 200.4%", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Servier Research Institute (Budapest, HUNGARY & Suresnes, FRANCE)", "primaryreference": "Paczal, A. et al. Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. (2016)", "doi": "doi:10.1021\/acs.jmedchem.5b01594", "indexval": "1181", "pubchem_id": "127042497", "chembl_id": "CHEMBL3765276", "zinc_id": "ZINC000653808327", "bindingdb id": "", "iupac name": "5-bromo-2-[(Z)-1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentylethenyl]-1H-pyrrolo[2,3-b]pyridine", "smiles": "Brc1cnc2c(c1)cc([nH]2)\/C(=C\\C1CCCC1)\/c1ccc(c(c1)Cl)S(=O)(=O)C", "inchi": "InChI=1S\/C21H20BrClN2O2S\/c1-28(26,27)20-7-6-14(10-18(20)23)17(8-13-4-2-3-5-13)19-11-15-9-16(22)12-24-21(15)25-19\/h6-13H,2-5H2,1H3,(H,24,25)\/b17-8-", "inchi-key": "GTDSCFUKQIPFKO-IUXPMGMMSA-N", "molecularformula": "C21H20BrClN2O2S", "molecularweight": "479.82", "heavyatoms": "28", "aromaticheavyatoms": "15", "stereocentres": "0", "fractioncsp3": "0.29", "rotatablebonds": "4", "h-bondacceptors": "3", "h-bonddonors": "1", "molarrefractivity": "118.4", "tpsa": "71.2", "ilogp": "3.15", "xlogp3": "6.43", "wlogp": "7.09", "mlogp": "4.68", "silicos-it_logp": "5.84", "consensus_logp": "5.44", "esol_logs": "-7", "esol_solubility_mg": "0.0000482", "esol_solubility_mol": "0.0000001", "esol_class": "Poorly soluble", "ali_logs": "-7.72", "ali_solubility_mg": "0.00000917", "ali_solubility_mol": "1.91E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.3", "silicos-it_solubility_mg": "0.0000024", "silicos-it_solubility_mol": "5.01E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-4.66", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.37", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "Yes", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "4.969", "SASA": "704.687", "FOSA": "272.31", "FISA": "115.45", "PISA": "190.29", "WPSA": "126.62", "volume": "1249.27", "donorHB": "1", "accptHB": "5", "dip_2_V": "0.019767", "ACxDN_5_SA": "0.0070953", "glob": "0.796048", "QPpolrz": "43.091", "QPlogPC16": "13.145", "QPlogPoct": "19.072", "QPlogPw": "9.046", "QPlogPo_w": "4.932", "QPlogS": "-7.161", "CIQPlogS": "-7.868", "QPlogHERG": "-5.74", "QPPCaco": "796.21", "QPlogBB": "-0.582", "QPPMDCK": "1909.88", "QPlogKp": "-2.593", "IP_eV": "8.955", "EA_eV": "1.063", "metab": "2", "QPlogKhsa": "0.86", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "5", "Jm": "8.4469E-05" }, { "gkdb_id": "GKA45-42", "pdb_name": "GKA45-42", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 @ 8mM Glc= 0.115 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Servier Research Institute (Budapest, HUNGARY & Suresnes, FRANCE)", "primaryreference": "Paczal, A. et al. Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. (2016)", "doi": "doi:10.1021\/acs.jmedchem.5b01594", "indexval": "1182", "pubchem_id": "127042498", "chembl_id": "CHEMBL3764668", "zinc_id": "ZINC000653808354", "bindingdb id": "BDBM50145871", "iupac name": "5-bromo-2-[1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine", "smiles": "Brc1cnc2c(c1)cc([nH]2)C(c1ccc(c(c1)Cl)S(=O)(=O)C)CC1CCCC1", "inchi": "InChI=1S\/C21H22BrClN2O2S\/c1-28(26,27)20-7-6-14(10-18(20)23)17(8-13-4-2-3-5-13)19-11-15-9-16(22)12-24-21(15)25-19\/h6-7,9-13,17H,2-5,8H2,1H3,(H,24,25)", "inchi-key": "LMEULCGFTKAMLF-UHFFFAOYSA-N", "molecularformula": "C21H22BrClN2O2S", "molecularweight": "481.83", "heavyatoms": "28", "aromaticheavyatoms": "15", "stereocentres": "1", "fractioncsp3": "0.38", "rotatablebonds": "5", "h-bondacceptors": "3", "h-bonddonors": "1", "molarrefractivity": "118.08", "tpsa": "71.2", "ilogp": "3.42", "xlogp3": "6.17", "wlogp": "7.18", "mlogp": "4.75", "silicos-it_logp": "6", "consensus_logp": "5.5", "esol_logs": "-6.78", "esol_solubility_mg": "0.0000798", "esol_solubility_mol": "0.000000166", "esol_class": "Poorly soluble", "ali_logs": "-7.45", "ali_solubility_mg": "0.0000171", "ali_solubility_mol": "3.56E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.66", "silicos-it_solubility_mg": "0.00000105", "silicos-it_solubility_mol": "2.18E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-4.86", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.61", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "Yes", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "4.392", "SASA": "694.263", "FOSA": "267.14", "FISA": "115.98", "PISA": "186.16", "WPSA": "124.97", "volume": "1243.65", "donorHB": "1", "accptHB": "5", "dip_2_V": "0.015510", "ACxDN_5_SA": "0.0072019", "glob": "0.805578", "QPpolrz": "42.184", "QPlogPC16": "13.034", "QPlogPoct": "18.691", "QPlogPw": "8.776", "QPlogPo_w": "4.885", "QPlogS": "-6.805", "CIQPlogS": "-7.91", "QPlogHERG": "-5.566", "QPPCaco": "787.163", "QPlogBB": "-0.623", "QPPMDCK": "1847.73", "QPlogKp": "-2.521", "IP_eV": "8.963", "EA_eV": "0.907", "metab": "2", "QPlogKhsa": "0.806", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "5", "Jm": "0.00022759" }, { "gkdb_id": "GKA45-43", "pdb_name": "GKA45-43", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 @ 8mM Glc= 0.695 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Servier Research Institute (Budapest, HUNGARY & Suresnes, FRANCE)", "primaryreference": "Paczal, A. et al. Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. (2016)", "doi": "doi:10.1021\/acs.jmedchem.5b01594", "indexval": "1183", "pubchem_id": "127042499", "chembl_id": "CHEMBL3763700", "zinc_id": "ZINC000653808481", "bindingdb id": "BDBM50145870", "iupac name": "methyl (E)-3-[2-[1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate", "smiles": "COC(=O)\/C=C\/c1cnc2c(c1)cc([nH]2)C(c1ccc(c(c1)Cl)S(=O)(=O)C)CC1CCCC1", "inchi": "InChI=1S\/C25H27ClN2O4S\/c1-32-24(29)10-7-17-11-19-14-22(28-25(19)27-15-17)20(12-16-5-3-4-6-16)18-8-9-23(21(26)13-18)33(2,30)31\/h7-11,13-16,20H,3-6,12H2,1-2H3,(H,27,28)\/b10-7+", "inchi-key": "ZGBUVZARNUTINR-JXMROGBWSA-N", "molecularformula": "C25H27ClN2O4S", "molecularweight": "487.01", "heavyatoms": "33", "aromaticheavyatoms": "15", "stereocentres": "0", "fractioncsp3": "0.36", "rotatablebonds": "8", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "131.37", "tpsa": "97.5", "ilogp": "3.71", "xlogp3": "5.76", "wlogp": "6.49", "mlogp": "4.02", "silicos-it_logp": "5.96", "consensus_logp": "5.19", "esol_logs": "-6.3", "esol_solubility_mg": "0.000246", "esol_solubility_mol": "0.000000505", "esol_class": "Poorly soluble", "ali_logs": "-7.58", "ali_solubility_mg": "0.0000129", "ali_solubility_mol": "2.66E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.97", "silicos-it_solubility_mg": "0.00000523", "silicos-it_solubility_mol": "1.07E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.18", "lipinski_violations": "0", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.11", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "Yes", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "5.209", "SASA": "821.085", "FOSA": "400.09", "FISA": "174.69", "PISA": "197.09", "WPSA": "49.197", "volume": "1461.85", "donorHB": "1", "accptHB": "7", "dip_2_V": "0.018559", "ACxDN_5_SA": "0.0085253", "glob": "0.758657", "QPpolrz": "49.095", "QPlogPC16": "15.271", "QPlogPoct": "21.905", "QPlogPw": "10.836", "QPlogPo_w": "4.711", "QPlogS": "-7.474", "CIQPlogS": "-7.19", "QPlogHERG": "-6.377", "QPPCaco": "218.42", "QPlogBB": "-1.821", "QPPMDCK": "177.706", "QPlogKp": "-3.277", "IP_eV": "8.975", "EA_eV": "0.926", "metab": "2", "QPlogKhsa": "0.835", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "96.398", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "5", "Jm": "8.64287E-0" }, { "gkdb_id": "GKA45-44a", "pdb_name": "GKA45-44a", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 @ 8mM Glc= 0.148 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Servier Research Institute (Budapest, HUNGARY & Suresnes, FRANCE)", "primaryreference": "Paczal, A. et al. Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. (2016)", "doi": "doi:10.1021\/acs.jmedchem.5b01594", "indexval": "1184", "pubchem_id": "127040362", "chembl_id": "CHEMBL3765780", "zinc_id": "ZINC000653808308", "bindingdb id": "BDBM50145866", "iupac name": "methyl (E)-3-[2-[(Z)-1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentylethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate", "smiles": "COC(=O)\/C=C\/c1cnc2c(c1)cc([nH]2)\/C(=C\\C1CCCC1)\/c1ccc(c(c1)Cl)S(=O)(=O)C", "inchi": "InChI=1S\/C25H25ClN2O4S\/c1-32-24(29)10-7-17-11-19-14-22(28-25(19)27-15-17)20(12-16-5-3-4-6-16)18-8-9-23(21(26)13-18)33(2,30)31\/h7-16H,3-6H2,1-2H3,(H,27,28)\/b10-7+,20-12-", "inchi-key": "CROAZWRROYRSMA-NMSZSRSNSA-N", "molecularformula": "C25H25ClN2O4S", "molecularweight": "485", "heavyatoms": "33", "aromaticheavyatoms": "15", "stereocentres": "0", "fractioncsp3": "0.28", "rotatablebonds": "7", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "131.69", "tpsa": "97.5", "ilogp": "3.8", "xlogp3": "6.01", "wlogp": "6.4", "mlogp": "3.95", "silicos-it_logp": "5.79", "consensus_logp": "5.19", "esol_logs": "-6.51", "esol_solubility_mg": "0.000151", "esol_solubility_mol": "0.000000311", "esol_class": "Poorly soluble", "ali_logs": "-7.84", "ali_solubility_mg": "0.00000709", "ali_solubility_mol": "1.46E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.61", "silicos-it_solubility_mg": "0.000012", "silicos-it_solubility_mol": "2.47E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-4.99", "lipinski_violations": "0", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "3.8", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "Yes", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "9.137", "SASA": "817.627", "FOSA": "381.86", "FISA": "174.74", "PISA": "211.82", "WPSA": "49.197", "volume": "1457.07", "donorHB": "1", "accptHB": "7", "dip_2_V": "0.057292", "ACxDN_5_SA": "0.0085614", "glob": "0.760203", "QPpolrz": "49.686", "QPlogPC16": "15.318", "QPlogPoct": "22.708", "QPlogPw": "11.149", "QPlogPo_w": "4.698", "QPlogS": "-7.575", "CIQPlogS": "-7.149", "QPlogHERG": "-6.422", "QPPCaco": "218.154", "QPlogBB": "-1.754", "QPPMDCK": "177.472", "QPlogKp": "-3.322", "IP_eV": "8.888", "EA_eV": "1.094", "metab": "2", "QPlogKhsa": "0.865", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "96.314", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "5", "Jm": "6.14899E-0" }, { "gkdb_id": "GKA45-44b", "pdb_name": "GKA45-44b", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 @ 8mM Glc= 0.194 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Servier Research Institute (Budapest, HUNGARY & Suresnes, FRANCE)", "primaryreference": "Paczal, A. et al. Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. (2016)", "doi": "doi:10.1021\/acs.jmedchem.5b01594", "indexval": "1186", "pubchem_id": "127037853", "chembl_id": "CHEMBL3763940", "zinc_id": "ZINC000653780453", "bindingdb id": "", "iupac name": "4-[1-(2,3,3a,4,5,6-hexahydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-cyclopentylethyl]phenol", "smiles": "Oc1ccc(cc1)C(C1NC2=NCCCC2C1)CC1CCCC1", "inchi": "InChI=1S\/C20H28N2O\/c23-17-9-7-15(8-10-17)18(12-14-4-1-2-5-14)19-13-16-6-3-11-21-20(16)22-19\/h7-10,14,16,18-19,23H,1-6,11-13H2,(H,21,22)", "inchi-key": "HJPQDOPJCBTHHH-UHFFFAOYSA-N", "molecularformula": "C20H28N2O", "molecularweight": "312.45", "heavyatoms": "23", "aromaticheavyatoms": "6", "stereocentres": "3", "fractioncsp3": "0.65", "rotatablebonds": "4", "h-bondacceptors": "2", "h-bonddonors": "2", "molarrefractivity": "103.31", "tpsa": "44.62", "ilogp": "3", "xlogp3": "4.05", "wlogp": "3.46", "mlogp": "3.84", "silicos-it_logp": "4.48", "consensus_logp": "3.77", "esol_logs": "-4.26", "esol_solubility_mg": "0.0173", "esol_solubility_mol": "0.0000552", "esol_class": "Moderately soluble", "ali_logs": "-4.69", "ali_solubility_mg": "0.00637", "ali_solubility_mol": "0.0000204", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.98", "silicos-it_solubility_mg": "0.00328", "silicos-it_solubility_mol": "0.0000105", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "No", "log _kp": "-5.33", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "4.25", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "Yes", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "1", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "3.437", "SASA": "610.506", "FOSA": "398.82", "FISA": "92.224", "PISA": "119.45", "WPSA": "0", "volume": "1085.99", "donorHB": "2", "accptHB": "2.25", "dip_2_V": "0.010879", "ACxDN_5_SA": "0.005212", "glob": "0.836939", "QPpolrz": "35.238", "QPlogPC16": "10.244", "QPlogPoct": "15.394", "QPlogPw": "6.671", "QPlogPo_w": "4.417", "QPlogS": "-5.512", "CIQPlogS": "-4.989", "QPlogHERG": "-4.74", "QPPCaco": "1322.33", "QPlogBB": "-0.616", "QPPMDCK": "669.123", "QPlogKp": "-4.381", "IP_eV": "8.395", "EA_eV": "-0.09", "metab": "3", "QPlogKhsa": "0.813", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "3", "RuleOfThree": "0", "in34": "0", "in56": "20", "noncon": "11", "Jm": "3.99825E-0" }, { "gkdb_id": "GKA45-47", "pdb_name": "GKA45-47", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Not active", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Servier Research Institute (Budapest, HUNGARY & Suresnes, FRANCE)", "primaryreference": "Paczal, A. et al. Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. (2016)", "doi": "doi:10.1021\/acs.jmedchem.5b01594", "indexval": "1187", "pubchem_id": "127038556", "chembl_id": "CHEMBL3764855", "zinc_id": "ZINC000653784939", "bindingdb id": "", "iupac name": "[2-[1-(3-chloro-4-methylsulfinylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol", "smiles": "OCc1c([nH]c2c1cccn2)C(c1ccc(c(c1)Cl)S(=O)C)CC1CCCC1", "inchi": "InChI=1S\/C22H25ClN2O2S\/c1-28(27)20-9-8-15(12-19(20)23)17(11-14-5-2-3-6-14)21-18(13-26)16-7-4-10-24-22(16)25-21\/h4,7-10,12,14,17,26H,2-3,5-6,11,13H2,1H3,(H,24,25)", "inchi-key": "ZTVXSWAKKVLTMA-UHFFFAOYSA-N", "molecularformula": "C22H25ClN2O2S", "molecularweight": "416.96", "heavyatoms": "28", "aromaticheavyatoms": "15", "stereocentres": "2", "fractioncsp3": "0.41", "rotatablebonds": "6", "h-bondacceptors": "3", "h-bonddonors": "2", "molarrefractivity": "115.82", "tpsa": "85.19", "ilogp": "3.44", "xlogp3": "4.48", "wlogp": "5.87", "mlogp": "3.64", "silicos-it_logp": "5.18", "consensus_logp": "4.52", "esol_logs": "-5.25", "esol_solubility_mg": "0.00236", "esol_solubility_mol": "0.00000565", "esol_class": "Moderately soluble", "ali_logs": "-5.99", "ali_solubility_mg": "0.000428", "ali_solubility_mol": "0.00000103", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.8", "silicos-it_solubility_mg": "0.00000667", "silicos-it_solubility_mol": "0.000000016", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.66", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.95", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "Yes", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "8.086", "SASA": "695.979", "FOSA": "305.34", "FISA": "116.57", "PISA": "199.87", "WPSA": "74.194", "volume": "1254.71", "donorHB": "2", "accptHB": "6.7", "dip_2_V": "0.052113", "ACxDN_5_SA": "0.0136142", "glob": "0.808347", "QPpolrz": "41.474", "QPlogPC16": "13.103", "QPlogPoct": "21.037", "QPlogPw": "14.057", "QPlogPo_w": "3.932", "QPlogS": "-4.339", "CIQPlogS": "-5.84", "QPlogHERG": "-5.586", "QPPCaco": "30.933", "QPlogBB": "-0.866", "QPPMDCK": "960.172", "QPlogKp": "-2.292", "IP_eV": "8.47", "EA_eV": "0.884", "metab": "4", "QPlogKhsa": "0.392", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "76.646", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "0", "in34": "0", "in56": "20", "noncon": "5", "Jm": "0.09747856" }, { "gkdb_id": "GKA45-48", "pdb_name": "GKA45-48", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 @ 8mM Glc= 1.26 \u03bcM", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Servier Research Institute (Budapest, HUNGARY & Suresnes, FRANCE)", "primaryreference": "Paczal, A. et al. Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. (2016)", "doi": "doi:10.1021\/acs.jmedchem.5b01594", "indexval": "1188", "pubchem_id": "127037884", "chembl_id": "CHEMBL3763337", "zinc_id": "ZINC000653780439", "bindingdb id": "BDBM50145865", "iupac name": "3-chloro-2-[1-(3-chloro-4-methylsulfinylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine", "smiles": "CS(=O)c1ccc(cc1Cl)C(c1[nH]c2c(c1Cl)cccn2)CC1CCCC1", "inchi": "InChI=1S\/C21H22Cl2N2OS\/c1-27(26)18-9-8-14(12-17(18)22)16(11-13-5-2-3-6-13)20-19(23)15-7-4-10-24-21(15)25-20\/h4,7-10,12-13,16H,2-3,5-6,11H2,1H3,(H,24,25)", "inchi-key": "DKRAUWFHWZEQMO-UHFFFAOYSA-N", "molecularformula": "C21H22Cl2N2OS", "molecularweight": "421.38", "heavyatoms": "27", "aromaticheavyatoms": "15", "stereocentres": "2", "fractioncsp3": "0.38", "rotatablebonds": "5", "h-bondacceptors": "2", "h-bonddonors": "1", "molarrefractivity": "114.7", "tpsa": "64.96", "ilogp": "3.72", "xlogp3": "6", "wlogp": "7.19", "mlogp": "4.76", "silicos-it_logp": "5.91", "consensus_logp": "5.51", "esol_logs": "-6.31", "esol_solubility_mg": "0.000205", "esol_solubility_mol": "0.000000486", "esol_class": "Poorly soluble", "ali_logs": "-7.14", "ali_solubility_mg": "0.0000304", "ali_solubility_mol": "7.22E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.58", "silicos-it_solubility_mg": "0.00000111", "silicos-it_solubility_mol": "2.64E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-4.61", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.84", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "Yes", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "4.962", "SASA": "684.819", "FOSA": "276.16", "FISA": "74.104", "PISA": "207.40", "WPSA": "127.14", "volume": "1223.91", "donorHB": "1", "accptHB": "5", "dip_2_V": "0.020120", "ACxDN_5_SA": "0.0073012", "glob": "0.808022", "QPpolrz": "41.597", "QPlogPC16": "12.713", "QPlogPoct": "18.39", "QPlogPw": "11.113", "QPlogPo_w": "5.084", "QPlogS": "-5.345", "CIQPlogS": "-6.662", "QPlogHERG": "-5.627", "QPPCaco": "78.193", "QPlogBB": "-0.183", "QPPMDCK": "5102.13", "QPlogKp": "-1.675", "IP_eV": "8.599", "EA_eV": "0.93", "metab": "3", "QPlogKhsa": "0.753", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "77.639", "SAfluorine": "0", "SAamideO": "0", "NandO": "3", "RuleOfThree": "0", "in34": "0", "in56": "20", "noncon": "5", "Jm": "0.04028181" }, { "gkdb_id": "GKA45-49", "pdb_name": "GKA45-49", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Emax (maximal activation potency)= 59.5%", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2016", "companyinstitution": "Servier Research Institute (Budapest, HUNGARY & Suresnes, FRANCE)", "primaryreference": "Paczal, A. et al. Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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Structure-Activity Relationship of Azaindole-Based Glucokinase Activators. J. Med. Chem. 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(Pune, INDIA)", "primaryreference": "Deshpande, A. M. et al. Discovery of liver-directed glucokinase activator having anti-hyperglycemic effect without hypoglycemia. Eur. J. Med. Chem. 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(Pune, INDIA)", "primaryreference": "Deshpande, A. M. et al. Discovery of liver-directed glucokinase activator having anti-hyperglycemic effect without hypoglycemia. Eur. J. Med. Chem. 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(Pune, INDIA)", "primaryreference": "Deshpande, A. M. et al. Discovery of liver-directed glucokinase activator having anti-hyperglycemic effect without hypoglycemia. Eur. J. Med. Chem. 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(Pune, INDIA)", "primaryreference": "Deshpande, A. M. et al. Discovery of liver-directed glucokinase activator having anti-hyperglycemic effect without hypoglycemia. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.03.042", "indexval": "1235", "pubchem_id": "137628629", "chembl_id": "", "zinc_id": "ZINC000113271577", "bindingdb id": "", "iupac name": "4-[[2-[[(2R)-2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid", "smiles": "Fc1ccc(c(c1)F)O[C@@H](C(=O)Nc1ncc(s1)Oc1ccc(cc1)C(=O)O)c1ccc(cc1)S(=O)(=O)C1CC1", "inchi": "InChI=1S\/C27H20F2N2O7S2\/c28-17-5-12-22(21(29)13-17)38-24(15-3-8-19(9-4-15)40(35,36)20-10-11-20)25(32)31-27-30-14-23(39-27)37-18-6-1-16(2-7-18)26(33)34\/h1-9,12-14,20,24H,10-11H2,(H,33,34)(H,30,31,32)\/t24-\/m1\/s1", "inchi-key": "XJFUEUNGZVAEIX-XMMPIXPASA-N", "molecularformula": "C27H20F2N2O7S2", "molecularweight": "586.58", "heavyatoms": "40", "aromaticheavyatoms": "23", "stereocentres": "1", "fractioncsp3": "0.15", "rotatablebonds": "11", "h-bondacceptors": "10", "h-bonddonors": "2", "molarrefractivity": "140.91", "tpsa": "168.5", "ilogp": "3.44", "xlogp3": "5.24", "wlogp": "6.95", "mlogp": "3.03", "silicos-it_logp": "5.09", "consensus_logp": "4.75", "esol_logs": "-6.48", "esol_solubility_mg": "0.000195", "esol_solubility_mol": "0.000000333", "esol_class": "Poorly soluble", "ali_logs": "-8.53", "ali_solubility_mg": "0.00000174", "ali_solubility_mol": "2.97E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.55", "silicos-it_solubility_mg": "0.00000166", "silicos-it_solubility_mol": "2.83E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.16", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "2", "muegge_violations": "2", "bioavailability_score": "0.11", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.52", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "1", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "9.174", "SASA": "887.626", "FOSA": "143.67", "FISA": "225.50", "PISA": "397.51", "WPSA": "120.93", "volume": "1593.91", "donorHB": "2", "accptHB": "11.25", "dip_2_V": "0.052800", "ACxDN_5_SA": "0.0179241", "glob": "0.743438", "QPpolrz": "55.01", "QPlogPC16": "17.92", "QPlogPoct": "29.015", "QPlogPw": "17.94", "QPlogPo_w": "4.292", "QPlogS": "-7.035", "CIQPlogS": "-7.75", "QPlogHERG": "-5.772", "QPPCaco": "18.242", "QPlogBB": "-2.462", "QPPMDCK": "38.169", "QPlogKp": "-3.315", "IP_eV": "9.255", "EA_eV": "1.165", "metab": "3", "QPlogKhsa": "0.058", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "61.69", "SAfluorine": "91.587", "SAamideO": "0", "NandO": "9", "RuleOfThree": "2", "in34": "3", "in56": "23", "noncon": "3", "Jm": "2.62059E-0" }, { "gkdb_id": "GKA48-25b", "pdb_name": "GKA48-25b", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (obtained from S0.5 curve; see reference)= 0.31 \u03bcM", "type": "GKA: Part of a hepatoselective lead optimization effort (see reference)", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "Advinus Therapeutics Ltd. (Pune, INDIA)", "primaryreference": "Deshpande, A. M. et al. Discovery of liver-directed glucokinase activator having anti-hyperglycemic effect without hypoglycemia. Eur. J. Med. Chem. 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(Pune, INDIA)", "primaryreference": "Deshpande, A. M. et al. Discovery of liver-directed glucokinase activator having anti-hyperglycemic effect without hypoglycemia. Eur. J. Med. Chem. 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(Pune, INDIA)", "primaryreference": "Deshpande, A. M. et al. Discovery of liver-directed glucokinase activator having anti-hyperglycemic effect without hypoglycemia. Eur. J. Med. Chem. 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(Pune, INDIA)", "primaryreference": "Deshpande, A. M. et al. Discovery of liver-directed glucokinase activator having anti-hyperglycemic effect without hypoglycemia. Eur. J. Med. Chem. 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S. et al. Pyridoxine dipharmacophore derivatives as potent glucokinase activators for the treatment of type 2 diabetes mellitus. Sci. Rep. 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S. et al. Pyridoxine dipharmacophore derivatives as potent glucokinase activators for the treatment of type 2 diabetes mellitus. Sci. Rep. 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S. et al. Pyridoxine dipharmacophore derivatives as potent glucokinase activators for the treatment of type 2 diabetes mellitus. Sci. Rep. 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Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. 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Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1250", "pubchem_id": "122417386", "chembl_id": "CHEMBL4205489", "zinc_id": "", "bindingdb id": "BDBM50456866", "iupac name": "3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide", "smiles": "COCC(Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc1nc2c(s1)CCCC2)C", "inchi": "InChI=1S\/C25H28N2O6S2\/c1-16(15-31-2)32-19-12-17(24(28)27-25-26-22-6-4-5-7-23(22)34-25)13-20(14-19)33-18-8-10-21(11-9-18)35(3,29)30\/h8-14,16H,4-7,15H2,1-3H3,(H,26,27,28)", "inchi-key": "AAJKLRBVIPIBEW-UHFFFAOYSA-N", "molecularformula": "C25H28N2O6S2", "molecularweight": "516.63", "heavyatoms": "35", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.36", "rotatablebonds": "10", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "135.37", "tpsa": "140.4", "ilogp": "3.8", "xlogp3": "4.22", "wlogp": "5.77", "mlogp": "2.4", "silicos-it_logp": "5.14", "consensus_logp": "4.27", "esol_logs": "-5.4", "esol_solubility_mg": "0.00205", "esol_solubility_mol": "0.00000397", "esol_class": "Moderately soluble", "ali_logs": "-6.88", "ali_solubility_mg": "0.0000682", "ali_solubility_mol": "0.000000132", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8", "silicos-it_solubility_mg": "0.00000514", "silicos-it_solubility_mol": "9.95E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.46", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.5", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.684", "SASA": "847.564", "FOSA": "476.15", "FISA": "136.11", "PISA": "191.34", "WPSA": "43.943", "volume": "1526.13", "donorHB": "1", "accptHB": "10.95", "dip_2_V": "0.021166", "ACxDN_5_SA": "0.0129194", "glob": "0.756347", "QPpolrz": "50.97", "QPlogPC16": "15.548", "QPlogPoct": "24.477", "QPlogPw": "14.267", "QPlogPo_w": "3.642", "QPlogS": "-6.161", "CIQPlogS": "-6.279", "QPlogHERG": "-6.387", "QPPCaco": "507.12", "QPlogBB": "-1.457", "QPPMDCK": "413.361", "QPlogKp": "-2.49", "IP_eV": "8.991", "EA_eV": "0.919", "metab": "5", "QPlogKhsa": "0.113", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "83.727", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "4", "Jm": "0.00115326" }, { "gkdb_id": "GKA50-42", "pdb_name": "GKA50-42", "ec50_2.5": "", "ec50_5": "Not active (EC50= >10)", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1251", "pubchem_id": "122417306", "chembl_id": "CHEMBL4217208", "zinc_id": "", "bindingdb id": "BDBM50456868", "iupac name": "N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide", "smiles": "COCC(Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc1sc2c(n1)CCOC2)C", "inchi": "InChI=1S\/C24H26N2O7S2\/c1-15(13-30-2)32-18-10-16(23(27)26-24-25-21-8-9-31-14-22(21)34-24)11-19(12-18)33-17-4-6-20(7-5-17)35(3,28)29\/h4-7,10-12,15H,8-9,13-14H2,1-3H3,(H,25,26,27)", "inchi-key": "PYIJMDNOTHIJHZ-UHFFFAOYSA-N", "molecularformula": "C24H26N2O7S2", "molecularweight": "518.6", "heavyatoms": "35", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.33", "rotatablebonds": "10", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "131.65", "tpsa": "149.6", "ilogp": "3.43", "xlogp3": "2.9", "wlogp": "4.82", "mlogp": "1.41", "silicos-it_logp": "4.5", "consensus_logp": "3.41", "esol_logs": "-4.58", "esol_solubility_mg": "0.0136", "esol_solubility_mol": "0.0000262", "esol_class": "Moderately soluble", "ali_logs": "-5.7", "ali_solubility_mg": "0.00103", "ali_solubility_mol": "0.00000198", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.46", "silicos-it_solubility_mg": "0.0000179", "silicos-it_solubility_mol": "3.46E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.4", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.48", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.465", "SASA": "816.758", "FOSA": "443.14", "FISA": "136.58", "PISA": "192.33", "WPSA": "44.692", "volume": "1480.35", "donorHB": "1", "accptHB": "12.65", "dip_2_V": "0.020172", "ACxDN_5_SA": "0.0154881", "glob": "0.769097", "QPpolrz": "49.148", "QPlogPC16": "15.037", "QPlogPoct": "24.804", "QPlogPw": "15.877", "QPlogPo_w": "2.63", "QPlogS": "-4.947", "CIQPlogS": "-5.676", "QPlogHERG": "-6.185", "QPPCaco": "501.973", "QPlogBB": "-1.409", "QPPMDCK": "412.71", "QPlogKp": "-2.495", "IP_eV": "9.154", "EA_eV": "1.012", "metab": "6", "QPlogKhsa": "-0.363", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "77.723", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "3", "Jm": "0.01872022" }, { "gkdb_id": "GKA50-43", "pdb_name": "GKA50-43", "ec50_2.5": "", "ec50_5": "Not active (EC50= >10)", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1252", "pubchem_id": "122417307", "chembl_id": "CHEMBL4217728", "zinc_id": "", "bindingdb id": "BDBM50456869", "iupac name": "3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)benzamide", "smiles": "COCC(Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc1sc2c(n1)CCCC2=O)C", "inchi": "InChI=1S\/C25H26N2O7S2\/c1-15(14-32-2)33-18-11-16(24(29)27-25-26-21-5-4-6-22(28)23(21)35-25)12-19(13-18)34-17-7-9-20(10-8-17)36(3,30)31\/h7-13,15H,4-6,14H2,1-3H3,(H,26,27,29)", "inchi-key": "XMEDGLRXBMQOGK-UHFFFAOYSA-N", "molecularformula": "C25H26N2O7S2", "molecularweight": "530.61", "heavyatoms": "36", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.32", "rotatablebonds": "10", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "135.79", "tpsa": "157.5", "ilogp": "3.44", "xlogp3": "3.61", "wlogp": "5.41", "mlogp": "1.55", "silicos-it_logp": "4.84", "consensus_logp": "3.77", "esol_logs": "-5.09", "esol_solubility_mg": "0.00428", "esol_solubility_mol": "0.00000806", "esol_class": "Moderately soluble", "ali_logs": "-6.61", "ali_solubility_mg": "0.000132", "ali_solubility_mol": "0.000000248", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.87", "silicos-it_solubility_mg": "0.00000709", "silicos-it_solubility_mol": "1.34E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.97", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.51", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.996", "SASA": "851.153", "FOSA": "428.47", "FISA": "190.00", "PISA": "190.74", "WPSA": "41.925", "volume": "1533.14", "donorHB": "1", "accptHB": "12.95", "dip_2_V": "0.016279", "ACxDN_5_SA": "0.0152147", "glob": "0.755462", "QPpolrz": "51.245", "QPlogPC16": "15.982", "QPlogPoct": "25.839", "QPlogPw": "16.607", "QPlogPo_w": "2.434", "QPlogS": "-5.403", "CIQPlogS": "-5.792", "QPlogHERG": "-6.399", "QPPCaco": "156.331", "QPlogBB": "-2.096", "QPPMDCK": "112.946", "QPlogKp": "-3.485", "IP_eV": "9.42", "EA_eV": "1.49", "metab": "5", "QPlogKhsa": "-0.302", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "67.508", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "3", "Jm": "0.00068659" }, { "gkdb_id": "GKA50-44", "pdb_name": "GKA50-44", "ec50_2.5": "", "ec50_5": "8.42\u00b12.1", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1253", "pubchem_id": "122417314", "chembl_id": "CHEMBL4212777", "zinc_id": "", "bindingdb id": "BDBM50456858", "iupac name": "3-(1-methoxypropan-2-yloxy)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5-(4-methylsulfonylphenoxy)benzamide", "smiles": "COCC(Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)C)C", "inchi": "InChI=1S\/C25H29N3O6S2\/c1-16(15-32-3)33-19-11-17(24(29)27-25-26-22-9-10-28(2)14-23(22)35-25)12-20(13-19)34-18-5-7-21(8-6-18)36(4,30)31\/h5-8,11-13,16H,9-10,14-15H2,1-4H3,(H,26,27,29)", "inchi-key": "TZJVCETVJIOGIL-UHFFFAOYSA-N", "molecularformula": "C25H29N3O6S2", "molecularweight": "531.64", "heavyatoms": "36", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.36", "rotatablebonds": "10", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "142.18", "tpsa": "143.6", "ilogp": "3.75", "xlogp3": "3.09", "wlogp": "4.35", "mlogp": "1.62", "silicos-it_logp": "4.14", "consensus_logp": "3.39", "esol_logs": "-4.77", "esol_solubility_mg": "0.00898", "esol_solubility_mol": "0.0000169", "esol_class": "Moderately soluble", "ali_logs": "-5.77", "ali_solubility_mg": "0.000893", "ali_solubility_mol": "0.00000168", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.43", "silicos-it_solubility_mg": "0.0000198", "silicos-it_solubility_mol": "3.72E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.35", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.59", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.337", "SASA": "875.375", "FOSA": "485.09", "FISA": "143.70", "PISA": "199.89", "WPSA": "46.684", "volume": "1579.52", "donorHB": "1", "accptHB": "12.95", "dip_2_V": "0.018031", "ACxDN_5_SA": "0.0147937", "glob": "0.749300", "QPpolrz": "53.189", "QPlogPC16": "16.246", "QPlogPoct": "26.332", "QPlogPw": "16.414", "QPlogPo_w": "2.54", "QPlogS": "-4.621", "CIQPlogS": "-4.765", "QPlogHERG": "-7.268", "QPPCaco": "107.157", "QPlogBB": "-1.172", "QPPMDCK": "88.213", "QPlogKp": "-4.662", "IP_eV": "9.089", "EA_eV": "0.916", "metab": "6", "QPlogKhsa": "-0.186", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "65.194", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "3", "Jm": "0.00027690" }, { "gkdb_id": "GKA50-45", "pdb_name": "GKA50-45", "ec50_2.5": "", "ec50_5": "5.42\u00b12.86", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1254", "pubchem_id": "122417289", "chembl_id": "CHEMBL4213321", "zinc_id": "", "bindingdb id": "BDBM50456870", "iupac name": "N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide", "smiles": "COCC(Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)CC)C", "inchi": "InChI=1S\/C26H31N3O6S2\/c1-5-29-11-10-23-24(15-29)36-26(27-23)28-25(30)18-12-20(34-17(2)16-33-3)14-21(13-18)35-19-6-8-22(9-7-19)37(4,31)32\/h6-9,12-14,17H,5,10-11,15-16H2,1-4H3,(H,27,28,30)", "inchi-key": "FESHSTQERVCOKK-UHFFFAOYSA-N", "molecularformula": "C26H31N3O6S2", "molecularweight": "545.67", "heavyatoms": "37", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.38", "rotatablebonds": "11", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "146.99", "tpsa": "143.6", "ilogp": "4", "xlogp3": "3.45", "wlogp": "4.74", "mlogp": "1.82", "silicos-it_logp": "4.54", "consensus_logp": "3.71", "esol_logs": "-5.01", "esol_solubility_mg": "0.00532", "esol_solubility_mol": "0.00000976", "esol_class": "Moderately soluble", "ali_logs": "-6.15", "ali_solubility_mg": "0.000388", "ali_solubility_mol": "0.00000071", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.82", "silicos-it_solubility_mg": "0.00000834", "silicos-it_solubility_mol": "1.53E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.18", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.71", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.999", "SASA": "899.91", "FOSA": "524.91", "FISA": "139.38", "PISA": "193.48", "WPSA": "42.133", "volume": "1623.99", "donorHB": "1", "accptHB": "12.95", "dip_2_V": "0.015385", "ACxDN_5_SA": "0.0143903", "glob": "0.742486", "QPpolrz": "54.265", "QPlogPC16": "16.625", "QPlogPoct": "26.559", "QPlogPw": "16.178", "QPlogPo_w": "2.817", "QPlogS": "-4.863", "CIQPlogS": "-5.047", "QPlogHERG": "-7.348", "QPPCaco": "117.769", "QPlogBB": "-1.223", "QPPMDCK": "92.242", "QPlogKp": "-4.509", "IP_eV": "9.085", "EA_eV": "0.95", "metab": "6", "QPlogKhsa": "-0.117", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "67.551", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "3", "Jm": "0.00023163" }, { "gkdb_id": "GKA50-46", "pdb_name": "GKA50-46", "ec50_2.5": "", "ec50_5": "7.08\u00b12.78", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1255", "pubchem_id": "122417309", "chembl_id": "CHEMBL4208388", "zinc_id": "", "bindingdb id": "BDBM50456894", "iupac name": "3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide", "smiles": "COCC(Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)C(C)C)C", "inchi": "InChI=1S\/C27H33N3O6S2\/c1-17(2)30-11-10-24-25(15-30)37-27(28-24)29-26(31)19-12-21(35-18(3)16-34-4)14-22(13-19)36-20-6-8-23(9-7-20)38(5,32)33\/h6-9,12-14,17-18H,10-11,15-16H2,1-5H3,(H,28,29,31)", "inchi-key": "DTKPJIOLCJHUJY-UHFFFAOYSA-N", "molecularformula": "C27H33N3O6S2", "molecularweight": "559.7", "heavyatoms": "38", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.41", "rotatablebonds": "11", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "151.79", "tpsa": "143.6", "ilogp": "3.97", "xlogp3": "3.89", "wlogp": "5.13", "mlogp": "2.03", "silicos-it_logp": "4.78", "consensus_logp": "3.96", "esol_logs": "-5.37", "esol_solubility_mg": "0.00241", "esol_solubility_mol": "0.00000431", "esol_class": "Moderately soluble", "ali_logs": "-6.61", "ali_solubility_mg": "0.000139", "ali_solubility_mol": "0.000000248", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.83", "silicos-it_solubility_mg": "0.00000828", "silicos-it_solubility_mol": "1.48E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.95", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.83", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.58", "SASA": "906.066", "FOSA": "537.73", "FISA": "140.24", "PISA": "184.74", "WPSA": "43.341", "volume": "1651.03", "donorHB": "1", "accptHB": "12.95", "dip_2_V": "0.026222", "ACxDN_5_SA": "0.0142926", "glob": "0.745605", "QPpolrz": "55.264", "QPlogPC16": "16.796", "QPlogPoct": "27.081", "QPlogPw": "16.14", "QPlogPo_w": "2.978", "QPlogS": "-4.975", "CIQPlogS": "-5.33", "QPlogHERG": "-7.256", "QPPCaco": "115.575", "QPlogBB": "-1.216", "QPPMDCK": "91.774", "QPlogKp": "-4.556", "IP_eV": "9.098", "EA_eV": "0.961", "metab": "6", "QPlogKhsa": "-0.043", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "68.345", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "3", "Jm": "0.00016482" }, { "gkdb_id": "GKA50-47", "pdb_name": "GKA50-47", "ec50_2.5": "", "ec50_5": "2.22\u00b11.09", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1256", "pubchem_id": "122417334", "chembl_id": "CHEMBL4210790", "zinc_id": "", "bindingdb id": "BDBM50456902", "iupac name": "N-(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide", "smiles": "COCC(Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)C(=O)C)C", "inchi": "InChI=1S\/C26H29N3O7S2\/c1-16(15-34-3)35-20-11-18(12-21(13-20)36-19-5-7-22(8-6-19)38(4,32)33)25(31)28-26-27-23-9-10-29(17(2)30)14-24(23)37-26\/h5-8,11-13,16H,9-10,14-15H2,1-4H3,(H,27,28,31)", "inchi-key": "GBIQHQKYPOHTCD-UHFFFAOYSA-N", "molecularformula": "C26H29N3O7S2", "molecularweight": "559.65", "heavyatoms": "38", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.35", "rotatablebonds": "11", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "147.19", "tpsa": "160.7", "ilogp": "3.64", "xlogp3": "2.55", "wlogp": "4.27", "mlogp": "1.39", "silicos-it_logp": "4.1", "consensus_logp": "3.19", "esol_logs": "-4.52", "esol_solubility_mg": "0.0168", "esol_solubility_mol": "0.0000301", "esol_class": "Moderately soluble", "ali_logs": "-5.57", "ali_solubility_mg": "0.0015", "ali_solubility_mol": "0.00000267", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.34", "silicos-it_solubility_mg": "0.0000254", "silicos-it_solubility_mol": "4.54E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.9", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.69", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "5.717", "SASA": "900.5", "FOSA": "467.90", "FISA": "187.27", "PISA": "203.67", "WPSA": "41.644", "volume": "1626.53", "donorHB": "1", "accptHB": "13.95", "dip_2_V": "0.020091", "ACxDN_5_SA": "0.0154914", "glob": "0.742773", "QPpolrz": "55.106", "QPlogPC16": "17.051", "QPlogPoct": "27.746", "QPlogPw": "20.583", "QPlogPo_w": "1.976", "QPlogS": "-4.587", "CIQPlogS": "-5.317", "QPlogHERG": "-5.291", "QPPCaco": "82.879", "QPlogBB": "-2.14", "QPPMDCK": "120.051", "QPlogKp": "-3.389", "IP_eV": "9.312", "EA_eV": "1.148", "metab": "5", "QPlogKhsa": "-0.608", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "59.893", "SAfluorine": "0", "SAamideO": "37.881", "NandO": "10", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "3", "Jm": "0.00591064" }, { "gkdb_id": "GKA50-48", "pdb_name": "GKA50-48", "ec50_2.5": "", "ec50_5": "0.32\u00b10.06", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1257", "pubchem_id": "145120681", "chembl_id": "CHEMBL4205913", "zinc_id": "", "bindingdb id": "BDBM50456871", "iupac name": "tert-butyl 2-[[3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate", "smiles": "COCC(Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)C(=O)OC(C)(C)C)C", "inchi": "InChI=1S\/C29H35N3O8S2\/c1-18(17-37-5)38-21-13-19(14-22(15-21)39-20-7-9-23(10-8-20)42(6,35)36)26(33)31-27-30-24-11-12-32(16-25(24)41-27)28(34)40-29(2,3)4\/h7-10,13-15,18H,11-12,16-17H2,1-6H3,(H,30,31,33)", "inchi-key": "WKRQYZYBADIGGU-UHFFFAOYSA-N", "molecularformula": "C29H35N3O8S2", "molecularweight": "617.73", "heavyatoms": "42", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.41", "rotatablebonds": "13", "h-bondacceptors": "9", "h-bonddonors": "1", "molarrefractivity": "163.12", "tpsa": "169.9", "ilogp": "4.47", "xlogp3": "3.93", "wlogp": "5.66", "mlogp": "2.04", "silicos-it_logp": "4.56", "consensus_logp": "4.13", "esol_logs": "-5.59", "esol_solubility_mg": "0.0016", "esol_solubility_mol": "0.00000259", "esol_class": "Moderately soluble", "ali_logs": "-7.2", "ali_solubility_mg": "0.0000391", "ali_solubility_mol": "6.32E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.83", "silicos-it_solubility_mg": "0.00000914", "silicos-it_solubility_mol": "1.48E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.28", "lipinski_violations": "2", "ghose_violations": "4", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "2", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "5.16", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.223", "SASA": "968.296", "FOSA": "557.72", "FISA": "162.17", "PISA": "201.71", "WPSA": "46.684", "volume": "1797.55", "donorHB": "1", "accptHB": "13.45", "dip_2_V": "0.009918", "ACxDN_5_SA": "0.0138904", "glob": "0.738376", "QPpolrz": "61.289", "QPlogPC16": "18.53", "QPlogPoct": "29.398", "QPlogPw": "17.048", "QPlogPo_w": "4.08", "QPlogS": "-7.086", "CIQPlogS": "-7.346", "QPlogHERG": "-6.727", "QPPCaco": "287.069", "QPlogBB": "-1.908", "QPPMDCK": "231.33", "QPlogKp": "-2.838", "IP_eV": "9.182", "EA_eV": "1.012", "metab": "5", "QPlogKhsa": "0.232", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "68.913", "SAfluorine": "0", "SAamideO": "0", "NandO": "11", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "3", "Jm": "7.35709E-0" }, { "gkdb_id": "GKA50-49", "pdb_name": "GKA50-49", "ec50_2.5": "", "ec50_5": "Not active (EC50= >10)", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1258", "pubchem_id": "122417331", "chembl_id": "CHEMBL4207681", "zinc_id": "", "bindingdb id": "BDBM50456899", "iupac name": "3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide", "smiles": "COCC(Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)c1ccccc1)C", "inchi": "InChI=1S\/C30H31N3O6S2\/c1-20(19-37-2)38-24-15-21(16-25(17-24)39-23-9-11-26(12-10-23)41(3,35)36)29(34)32-30-31-27-13-14-33(18-28(27)40-30)22-7-5-4-6-8-22\/h4-12,15-17,20H,13-14,18-19H2,1-3H3,(H,31,32,34)", "inchi-key": "IITLATQBSNABSG-UHFFFAOYSA-N", "molecularformula": "C30H31N3O6S2", "molecularweight": "593.71", "heavyatoms": "41", "aromaticheavyatoms": "23", "stereocentres": "1", "fractioncsp3": "0.27", "rotatablebonds": "11", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "162.42", "tpsa": "143.6", "ilogp": "4.14", "xlogp3": "4.87", "wlogp": "5.92", "mlogp": "2.67", "silicos-it_logp": "5.18", "consensus_logp": "4.56", "esol_logs": "-6.28", "esol_solubility_mg": "0.000313", "esol_solubility_mol": "0.000000527", "esol_class": "Poorly soluble", "ali_logs": "-7.62", "ali_solubility_mg": "0.0000142", "ali_solubility_mol": "2.39E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.48", "silicos-it_solubility_mg": "0.000000197", "silicos-it_solubility_mol": "3.31E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.46", "lipinski_violations": "1", "ghose_violations": "4", "veber_violations": "2", "egan_violations": "2", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.84", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.081", "SASA": "962.331", "FOSA": "396.70", "FISA": "137.70", "PISA": "380.85", "WPSA": "47.073", "volume": "1750.35", "donorHB": "1", "accptHB": "11.95", "dip_2_V": "0.047114", "ACxDN_5_SA": "0.0124178", "glob": "0.729890", "QPpolrz": "61.753", "QPlogPC16": "19.301", "QPlogPoct": "29.392", "QPlogPw": "16.829", "QPlogPo_w": "4.818", "QPlogS": "-7.776", "CIQPlogS": "-7.85", "QPlogHERG": "-7.719", "QPPCaco": "489.873", "QPlogBB": "-1.587", "QPPMDCK": "414.221", "QPlogKp": "-1.852", "IP_eV": "9.102", "EA_eV": "1.008", "metab": "5", "QPlogKhsa": "0.474", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "90.346", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "27", "noncon": "3", "Jm": "0.00013994" }, { "gkdb_id": "GKA50-50", "pdb_name": "GKA50-50", "ec50_2.5": "", "ec50_5": "0.89\u00b10.16", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1259", "pubchem_id": "122417336", "chembl_id": "CHEMBL4212586", "zinc_id": "", "bindingdb id": "BDBM50456872", "iupac name": "3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-pyridin-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide", "smiles": "COCC(Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)c1ccccn1)C", "inchi": "InChI=1S\/C29H30N4O6S2\/c1-19(18-37-2)38-22-14-20(15-23(16-22)39-21-7-9-24(10-8-21)41(3,35)36)28(34)32-29-31-25-11-13-33(17-26(25)40-29)27-6-4-5-12-30-27\/h4-10,12,14-16,19H,11,13,17-18H2,1-3H3,(H,31,32,34)", "inchi-key": "WPECPNUUNMGYNL-UHFFFAOYSA-N", "molecularformula": "C29H30N4O6S2", "molecularweight": "594.7", "heavyatoms": "41", "aromaticheavyatoms": "23", "stereocentres": "1", "fractioncsp3": "0.28", "rotatablebonds": "11", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "160.21", "tpsa": "156.5", "ilogp": "3.72", "xlogp3": "4.13", "wlogp": "5.32", "mlogp": "2.12", "silicos-it_logp": "4.6", "consensus_logp": "3.98", "esol_logs": "-5.82", "esol_solubility_mg": "0.000904", "esol_solubility_mol": "0.00000152", "esol_class": "Moderately soluble", "ali_logs": "-7.12", "ali_solubility_mg": "0.0000446", "ali_solubility_mol": "0.000000075", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.11", "silicos-it_solubility_mg": "0.000000466", "silicos-it_solubility_mol": "7.83E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.85", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.531", "SASA": "949.726", "FOSA": "400.26", "FISA": "153.03", "PISA": "363.12", "WPSA": "33.295", "volume": "1738.02", "donorHB": "1", "accptHB": "12.45", "dip_2_V": "0.017603", "ACxDN_5_SA": "0.013109", "glob": "0.736101", "QPpolrz": "61.091", "QPlogPC16": "18.992", "QPlogPoct": "29.041", "QPlogPw": "17.27", "QPlogPo_w": "4.346", "QPlogS": "-7.284", "CIQPlogS": "-7.659", "QPlogHERG": "-7.534", "QPPCaco": "350.495", "QPlogBB": "-1.78", "QPPMDCK": "242.435", "QPlogKp": "-2.197", "IP_eV": "8.97", "EA_eV": "0.902", "metab": "6", "QPlogKhsa": "0.335", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "84.976", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "27", "noncon": "3", "Jm": "0.00019645" }, { "gkdb_id": "GKA50-51", "pdb_name": "GKA50-51", "ec50_2.5": "", "ec50_5": "1.09\u00b10.25", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1260", "pubchem_id": "122417387", "chembl_id": "CHEMBL4212033", "zinc_id": "", "bindingdb id": "BDBM50456873", "iupac name": "3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-pyridin-3-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide", "smiles": "COCC(Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)c1cccnc1)C", "inchi": "InChI=1S\/C29H30N4O6S2\/c1-19(18-37-2)38-23-13-20(14-24(15-23)39-22-6-8-25(9-7-22)41(3,35)36)28(34)32-29-31-26-10-12-33(17-27(26)40-29)21-5-4-11-30-16-21\/h4-9,11,13-16,19H,10,12,17-18H2,1-3H3,(H,31,32,34)", "inchi-key": "UKQXANSIWQGWFI-UHFFFAOYSA-N", "molecularformula": "C29H30N4O6S2", "molecularweight": "594.7", "heavyatoms": "41", "aromaticheavyatoms": "23", "stereocentres": "1", "fractioncsp3": "0.28", "rotatablebonds": "11", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "160.21", "tpsa": "156.5", "ilogp": "3.64", "xlogp3": "3.8", "wlogp": "5.32", "mlogp": "1.71", "silicos-it_logp": "4.6", "consensus_logp": "3.81", "esol_logs": "-5.61", "esol_solubility_mg": "0.00146", "esol_solubility_mol": "0.00000245", "esol_class": "Moderately soluble", "ali_logs": "-6.78", "ali_solubility_mg": "0.0000981", "ali_solubility_mol": "0.000000165", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.11", "silicos-it_solubility_mg": "0.000000466", "silicos-it_solubility_mol": "7.83E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.23", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.87", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.909", "SASA": "942.207", "FOSA": "389.50", "FISA": "178.57", "PISA": "340.17", "WPSA": "33.952", "volume": "1727.30", "donorHB": "1", "accptHB": "13.45", "dip_2_V": "0.027631", "ACxDN_5_SA": "0.014275", "glob": "0.738921", "QPpolrz": "60.443", "QPlogPC16": "18.88", "QPlogPoct": "29.598", "QPlogPw": "18.255", "QPlogPo_w": "3.639", "QPlogS": "-6.738", "CIQPlogS": "-7.237", "QPlogHERG": "-7.379", "QPPCaco": "200.666", "QPlogBB": "-2.076", "QPPMDCK": "133.781", "QPlogKp": "-2.748", "IP_eV": "9.216", "EA_eV": "1.089", "metab": "7", "QPlogKhsa": "0.087", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "76.505", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "2", "in34": "0", "in56": "27", "noncon": "3", "Jm": "0.00019425" }, { "gkdb_id": "GKA50-52", "pdb_name": "GKA50-52", "ec50_2.5": "", "ec50_5": "0.21\u00b10.09", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1261", "pubchem_id": "122417341", "chembl_id": "CHEMBL4217013", "zinc_id": "", "bindingdb id": "BDBM50456895", "iupac name": "3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-pyridin-4-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide", "smiles": "COCC(Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)c1ccncc1)C", "inchi": "InChI=1S\/C29H30N4O6S2\/c1-19(18-37-2)38-23-14-20(15-24(16-23)39-22-4-6-25(7-5-22)41(3,35)36)28(34)32-29-31-26-10-13-33(17-27(26)40-29)21-8-11-30-12-9-21\/h4-9,11-12,14-16,19H,10,13,17-18H2,1-3H3,(H,31,32,34)", "inchi-key": "DGZGOICGFKDGPA-UHFFFAOYSA-N", "molecularformula": "C29H30N4O6S2", "molecularweight": "594.7", "heavyatoms": "41", "aromaticheavyatoms": "23", "stereocentres": "1", "fractioncsp3": "0.28", "rotatablebonds": "11", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "160.21", "tpsa": "156.5", "ilogp": "3.59", "xlogp3": "3.8", "wlogp": "5.32", "mlogp": "1.71", "silicos-it_logp": "4.6", "consensus_logp": "3.8", "esol_logs": "-5.61", "esol_solubility_mg": "0.00146", "esol_solubility_mol": "0.00000245", "esol_class": "Moderately soluble", "ali_logs": "-6.78", "ali_solubility_mg": "0.0000981", "ali_solubility_mol": "0.000000165", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.11", "silicos-it_solubility_mg": "0.000000466", "silicos-it_solubility_mol": "7.83E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.23", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.82", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.578", "SASA": "956.209", "FOSA": "396.86", "FISA": "166.21", "PISA": "346.05", "WPSA": "47.073", "volume": "1738.47", "donorHB": "1", "accptHB": "13.45", "dip_2_V": "0.033028", "ACxDN_5_SA": "0.014066", "glob": "0.731237", "QPpolrz": "60.946", "QPlogPC16": "19.129", "QPlogPoct": "29.816", "QPlogPw": "18.249", "QPlogPo_w": "3.845", "QPlogS": "-7.039", "CIQPlogS": "-7.237", "QPlogHERG": "-7.531", "QPPCaco": "262.827", "QPlogBB": "-1.936", "QPPMDCK": "211.323", "QPlogKp": "-2.5", "IP_eV": "9.213", "EA_eV": "1.099", "metab": "7", "QPlogKhsa": "0.11", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "79.81", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "2", "in34": "0", "in56": "27", "noncon": "3", "Jm": "0.00017187" }, { "gkdb_id": "GKA50-53", "pdb_name": "GKA50-53", "ec50_2.5": "", "ec50_5": "Not active (EC50= >10)", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1262", "pubchem_id": "122417292", "chembl_id": "CHEMBL4216481", "zinc_id": "", "bindingdb id": "BDBM50456874", "iupac name": "N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide", "smiles": "COCC(Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)Cc1ccccc1)C", "inchi": "InChI=1S\/C31H33N3O6S2\/c1-21(20-38-2)39-25-15-23(16-26(17-25)40-24-9-11-27(12-10-24)42(3,36)37)30(35)33-31-32-28-13-14-34(19-29(28)41-31)18-22-7-5-4-6-8-22\/h4-12,15-17,21H,13-14,18-20H2,1-3H3,(H,32,33,35)", "inchi-key": "OZRZLGATTCRJPM-UHFFFAOYSA-N", "molecularformula": "C31H33N3O6S2", "molecularweight": "607.74", "heavyatoms": "42", "aromaticheavyatoms": "23", "stereocentres": "1", "fractioncsp3": "0.29", "rotatablebonds": "12", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "166.67", "tpsa": "143.6", "ilogp": "4.4", "xlogp3": "4.58", "wlogp": "5.77", "mlogp": "2.59", "silicos-it_logp": "5.59", "consensus_logp": "4.59", "esol_logs": "-6.11", "esol_solubility_mg": "0.000475", "esol_solubility_mol": "0.000000782", "esol_class": "Poorly soluble", "ali_logs": "-7.32", "ali_solubility_mg": "0.000029", "ali_solubility_mol": "4.77E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.87", "silicos-it_solubility_mg": "8.27E-08", "silicos-it_solubility_mol": "1.36E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.76", "lipinski_violations": "1", "ghose_violations": "4", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.98", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.309", "SASA": "975.932", "FOSA": "412.47", "FISA": "138.75", "PISA": "376.98", "WPSA": "47.722", "volume": "1794.10", "donorHB": "1", "accptHB": "12.95", "dip_2_V": "0.010349", "ACxDN_5_SA": "0.0132694", "glob": "0.731662", "QPpolrz": "62.183", "QPlogPC16": "19.667", "QPlogPoct": "29.541", "QPlogPw": "17.386", "QPlogPo_w": "4.118", "QPlogS": "-6.053", "CIQPlogS": "-6.665", "QPlogHERG": "-8.398", "QPPCaco": "119.402", "QPlogBB": "-1.312", "QPPMDCK": "100.464", "QPlogKp": "-3.755", "IP_eV": "9.031", "EA_eV": "0.904", "metab": "7", "QPlogKhsa": "0.286", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "75.274", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "2", "in34": "0", "in56": "27", "noncon": "3", "Jm": "9.45122E-0" }, { "gkdb_id": "GKA50-54", "pdb_name": "GKA50-54", "ec50_2.5": "", "ec50_5": "0.2\u00b10.1", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1263", "pubchem_id": "145120691", "chembl_id": "CHEMBL4204808", "zinc_id": "", "bindingdb id": "BDBM50456890", "iupac name": "tert-butyl 2-[[3-(1-methoxypropan-2-yloxy)-5-(6-methylsulfonylpyridin-3-yl)oxybenzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate", "smiles": "COCC(Oc1cc(Oc2ccc(nc2)S(=O)(=O)C)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)C(=O)OC(C)(C)C)C", "inchi": "InChI=1S\/C28H34N4O8S2\/c1-17(16-37-5)38-20-11-18(12-21(13-20)39-19-7-8-24(29-14-19)42(6,35)36)25(33)31-26-30-22-9-10-32(15-23(22)41-26)27(34)40-28(2,3)4\/h7-8,11-14,17H,9-10,15-16H2,1-6H3,(H,30,31,33)", "inchi-key": "ZWYOXZJEFZCSHL-UHFFFAOYSA-N", "molecularformula": "C28H34N4O8S2", "molecularweight": "618.72", "heavyatoms": "42", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.43", "rotatablebonds": "13", "h-bondacceptors": "10", "h-bonddonors": "1", "molarrefractivity": "160.91", "tpsa": "182.8", "ilogp": "4.57", "xlogp3": "3.2", "wlogp": "5.05", "mlogp": "1.08", "silicos-it_logp": "3.99", "consensus_logp": "3.58", "esol_logs": "-5.13", "esol_solubility_mg": "0.00455", "esol_solubility_mol": "0.00000735", "esol_class": "Moderately soluble", "ali_logs": "-6.71", "ali_solubility_mg": "0.00012", "ali_solubility_mol": "0.000000194", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.46", "silicos-it_solubility_mg": "0.0000216", "silicos-it_solubility_mol": "3.49E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.8", "lipinski_violations": "2", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "2", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "5.18", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "3.041", "SASA": "956.915", "FOSA": "547.37", "FISA": "175.77", "PISA": "186.69", "WPSA": "47.072", "volume": "1791", "donorHB": "1", "accptHB": "14.45", "dip_2_V": "0.005164", "ACxDN_5_SA": "0.0151006", "glob": "0.745341", "QPpolrz": "60.884", "QPlogPC16": "18.373", "QPlogPoct": "29.818", "QPlogPw": "17.996", "QPlogPo_w": "3.494", "QPlogS": "-6.47", "CIQPlogS": "-6.942", "QPlogHERG": "-6.543", "QPPCaco": "213.319", "QPlogBB": "-2.033", "QPPMDCK": "168.645", "QPlogKp": "-3.141", "IP_eV": "9.277", "EA_eV": "1.259", "metab": "6", "QPlogKhsa": "-0.002", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "63.172", "SAfluorine": "0", "SAamideO": "0", "NandO": "12", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "3", "Jm": "0.00015152" }, { "gkdb_id": "GKA50-55", "pdb_name": "GKA50-55", "ec50_2.5": "", "ec50_5": "Not active (EC50= >10)", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1264", "pubchem_id": "145975820", "chembl_id": "CHEMBL4204287", "zinc_id": "", "bindingdb id": "BDBM50456862", "iupac name": "tert-butyl 2-[[3-(1-methoxypropan-2-yloxy)-5-(2-methylsulfonylphenoxy)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate", "smiles": "COCC(Oc1cc(cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)C(=O)OC(C)(C)C)Oc1ccccc1S(=O)(=O)C)C", "inchi": "InChI=1S\/C29H35N3O8S2\/c1-18(17-37-5)38-20-13-19(14-21(15-20)39-23-9-7-8-10-25(23)42(6,35)36)26(33)31-27-30-22-11-12-32(16-24(22)41-27)28(34)40-29(2,3)4\/h7-10,13-15,18H,11-12,16-17H2,1-6H3,(H,30,31,33)", "inchi-key": "UIMBHXKUXXJYIF-UHFFFAOYSA-N", "molecularformula": "C29H35N3O8S2", "molecularweight": "617.73", "heavyatoms": "42", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.41", "rotatablebonds": "13", "h-bondacceptors": "9", "h-bonddonors": "1", "molarrefractivity": "163.12", "tpsa": "169.9", "ilogp": "4.58", "xlogp3": "3.93", "wlogp": "5.66", "mlogp": "2.04", "silicos-it_logp": "4.56", "consensus_logp": "4.15", "esol_logs": "-5.59", "esol_solubility_mg": "0.0016", "esol_solubility_mol": "0.00000259", "esol_class": "Moderately soluble", "ali_logs": "-7.2", "ali_solubility_mg": "0.0000391", "ali_solubility_mol": "6.32E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.83", "silicos-it_solubility_mg": "0.00000914", "silicos-it_solubility_mol": "1.48E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.28", "lipinski_violations": "2", "ghose_violations": "4", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "2", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "5.24", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "13.108", "SASA": "964.576", "FOSA": "551.82", "FISA": "153.25", "PISA": "215.10", "WPSA": "44.392", "volume": "1790.55", "donorHB": "1", "accptHB": "13.45", "dip_2_V": "0.095954", "ACxDN_5_SA": "0.0139439", "glob": "0.739299", "QPpolrz": "61.137", "QPlogPC16": "18.469", "QPlogPoct": "30.493", "QPlogPw": "17.068", "QPlogPo_w": "4.106", "QPlogS": "-7.011", "CIQPlogS": "-7.346", "QPlogHERG": "-6.776", "QPPCaco": "348.817", "QPlogBB": "-1.8", "QPPMDCK": "277.416", "QPlogKp": "-2.626", "IP_eV": "9.208", "EA_eV": "1.068", "metab": "5", "QPlogKhsa": "0.214", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "70.577", "SAfluorine": "0", "SAamideO": "0", "NandO": "11", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "3", "Jm": "0.00014238" }, { "gkdb_id": "GKA50-56", "pdb_name": "GKA50-56", "ec50_2.5": "", "ec50_5": "0.82\u00b10.21", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1265", "pubchem_id": "122417381", "chembl_id": "CHEMBL4209159", "zinc_id": "", "bindingdb id": "BDBM50456875", "iupac name": "tert-butyl 2-[[3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate", "smiles": "COCC(Oc1cc(Oc2cccc(c2)S(=O)(=O)C)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)C(=O)OC(C)(C)C)C", "inchi": "InChI=1S\/C29H35N3O8S2\/c1-18(17-37-5)38-21-12-19(13-22(14-21)39-20-8-7-9-23(15-20)42(6,35)36)26(33)31-27-30-24-10-11-32(16-25(24)41-27)28(34)40-29(2,3)4\/h7-9,12-15,18H,10-11,16-17H2,1-6H3,(H,30,31,33)", "inchi-key": "CBKZKRGRLRQDFO-UHFFFAOYSA-N", "molecularformula": "C29H35N3O8S2", "molecularweight": "617.73", "heavyatoms": "42", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.41", "rotatablebonds": "13", "h-bondacceptors": "9", "h-bonddonors": "1", "molarrefractivity": "163.12", "tpsa": "169.9", "ilogp": "4.54", "xlogp3": "3.93", "wlogp": "5.66", "mlogp": "2.04", "silicos-it_logp": "4.56", "consensus_logp": "4.14", "esol_logs": "-5.59", "esol_solubility_mg": "0.0016", "esol_solubility_mol": "0.00000259", "esol_class": "Moderately soluble", "ali_logs": "-7.2", "ali_solubility_mg": "0.0000391", "ali_solubility_mol": "6.32E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.83", "silicos-it_solubility_mg": "0.00000914", "silicos-it_solubility_mol": "1.48E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.28", "lipinski_violations": "2", "ghose_violations": "4", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "2", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "5.24", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.821", "SASA": "954.472", "FOSA": "537.38", "FISA": "160.75", "PISA": "209.26", "WPSA": "47.072", "volume": "1789.26", "donorHB": "1", "accptHB": "13.45", "dip_2_V": "0.012991", "ACxDN_5_SA": "0.0140916", "glob": "0.746765", "QPpolrz": "61.03", "QPlogPC16": "18.393", "QPlogPoct": "29.407", "QPlogPw": "17.056", "QPlogPo_w": "4.055", "QPlogS": "-6.846", "CIQPlogS": "-7.346", "QPlogHERG": "-6.628", "QPPCaco": "296.088", "QPlogBB": "-1.846", "QPPMDCK": "240.369", "QPlogKp": "-2.785", "IP_eV": "9.221", "EA_eV": "1.087", "metab": "5", "QPlogKhsa": "0.216", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "69.007", "SAfluorine": "0", "SAamideO": "0", "NandO": "11", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "3", "Jm": "0.00014439" }, { "gkdb_id": "GKA50-57", "pdb_name": "GKA50-57", "ec50_2.5": "", "ec50_5": "0.14\u00b10.03", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1266", "pubchem_id": "145120731", "chembl_id": "CHEMBL4206729", "zinc_id": "", "bindingdb id": "BDBM50456896", "iupac name": "tert-butyl 2-[[3-(4-ethylsulfonylphenoxy)-5-(1-methoxypropan-2-yloxy)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate", "smiles": "COCC(Oc1cc(Oc2ccc(cc2)S(=O)(=O)CC)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)C(=O)OC(C)(C)C)C", "inchi": "InChI=1S\/C30H37N3O8S2\/c1-7-43(36,37)24-10-8-21(9-11-24)40-23-15-20(14-22(16-23)39-19(2)18-38-6)27(34)32-28-31-25-12-13-33(17-26(25)42-28)29(35)41-30(3,4)5\/h8-11,14-16,19H,7,12-13,17-18H2,1-6H3,(H,31,32,34)", "inchi-key": "NLNRFKHPSDEQHQ-UHFFFAOYSA-N", "molecularformula": "C30H37N3O8S2", "molecularweight": "631.76", "heavyatoms": "43", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.43", "rotatablebonds": "14", "h-bondacceptors": "9", "h-bonddonors": "1", "molarrefractivity": "167.93", "tpsa": "169.9", "ilogp": "4.67", "xlogp3": "4.3", "wlogp": "6.05", "mlogp": "2.23", "silicos-it_logp": "4.98", "consensus_logp": "4.44", "esol_logs": "-5.83", "esol_solubility_mg": "0.000925", "esol_solubility_mol": "0.00000146", "esol_class": "Moderately soluble", "ali_logs": "-7.58", "ali_solubility_mg": "0.0000165", "ali_solubility_mol": "2.61E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.22", "silicos-it_solubility_mg": "0.00000384", "silicos-it_solubility_mol": "6.08E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.1", "lipinski_violations": "2", "ghose_violations": "4", "veber_violations": "2", "egan_violations": "2", "muegge_violations": "2", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "5.3", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.989", "SASA": "1001.24", "FOSA": "606.61", "FISA": "147.49", "PISA": "206.13", "WPSA": "41", "volume": "1858.97", "donorHB": "1", "accptHB": "13.45", "dip_2_V": "0.053670", "ACxDN_5_SA": "0.0134332", "glob": "0.730251", "QPpolrz": "63.148", "QPlogPC16": "19.092", "QPlogPoct": "30.49", "QPlogPw": "16.835", "QPlogPo_w": "4.546", "QPlogS": "-7.478", "CIQPlogS": "-7.632", "QPlogHERG": "-6.88", "QPPCaco": "395.565", "QPlogBB": "-1.843", "QPPMDCK": "304.502", "QPlogKp": "-2.456", "IP_eV": "9.246", "EA_eV": "1.076", "metab": "5", "QPlogKhsa": "0.348", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "74.131", "SAfluorine": "0", "SAamideO": "0", "NandO": "11", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "3", "Jm": "7.36999E-0" }, { "gkdb_id": "GKA50-58", "pdb_name": "GKA50-58", "ec50_2.5": "", "ec50_5": "0.23\u00b10.05", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1267", "pubchem_id": "145120712", "chembl_id": "CHEMBL4211616", "zinc_id": "", "bindingdb id": "BDBM50456876", "iupac name": "tert-butyl 2-[[3-(4-cyclopropylsulfonylphenoxy)-5-(1-methoxypropan-2-yloxy)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate", "smiles": "COCC(Oc1cc(Oc2ccc(cc2)S(=O)(=O)C2CC2)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)C(=O)OC(C)(C)C)C", "inchi": "InChI=1S\/C31H37N3O8S2\/c1-19(18-39-5)40-22-14-20(15-23(16-22)41-21-6-8-24(9-7-21)44(37,38)25-10-11-25)28(35)33-29-32-26-12-13-34(17-27(26)43-29)30(36)42-31(2,3)4\/h6-9,14-16,19,25H,10-13,17-18H2,1-5H3,(H,32,33,35)", "inchi-key": "MOCCHYWUMYIBPT-UHFFFAOYSA-N", "molecularformula": "C31H37N3O8S2", "molecularweight": "643.77", "heavyatoms": "44", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.45", "rotatablebonds": "14", "h-bondacceptors": "9", "h-bonddonors": "1", "molarrefractivity": "170.62", "tpsa": "169.9", "ilogp": "5.11", "xlogp3": "4.49", "wlogp": "6.13", "mlogp": "2.42", "silicos-it_logp": "4.99", "consensus_logp": "4.63", "esol_logs": "-6.02", "esol_solubility_mg": "0.000612", "esol_solubility_mol": "0.000000951", "esol_class": "Poorly soluble", "ali_logs": "-7.78", "ali_solubility_mg": "0.0000107", "ali_solubility_mol": "1.66E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.01", "silicos-it_solubility_mg": "0.00000635", "silicos-it_solubility_mol": "9.86E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.04", "lipinski_violations": "2", "ghose_violations": "4", "veber_violations": "2", "egan_violations": "2", "muegge_violations": "2", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "5.35", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "12.789", "SASA": "1018.75", "FOSA": "625.09", "FISA": "148.23", "PISA": "199.89", "WPSA": "45.532", "volume": "1891.28", "donorHB": "1", "accptHB": "13.45", "dip_2_V": "0.086480", "ACxDN_5_SA": "0.0132024", "glob": "0.725995", "QPpolrz": "64.381", "QPlogPC16": "19.444", "QPlogPoct": "31.37", "QPlogPw": "16.841", "QPlogPo_w": "4.751", "QPlogS": "-7.806", "CIQPlogS": "-7.683", "QPlogHERG": "-6.919", "QPPCaco": "389.255", "QPlogBB": "-1.863", "QPPMDCK": "316.858", "QPlogKp": "-2.491", "IP_eV": "9.31", "EA_eV": "1.147", "metab": "5", "QPlogKhsa": "0.431", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "75.209", "SAfluorine": "0", "SAamideO": "0", "NandO": "11", "RuleOfThree": "1", "in34": "3", "in56": "21", "noncon": "6", "Jm": "3.24859E-0" }, { "gkdb_id": "GKA50-59", "pdb_name": "GKA50-59", "ec50_2.5": "", "ec50_5": "0.9\u00b10.21", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1268", "pubchem_id": "145120713", "chembl_id": "CHEMBL4202493", "zinc_id": "", "bindingdb id": "BDBM50456859", "iupac name": "tert-butyl 2-[[3-[4-(azetidin-1-ylsulfonyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate", "smiles": "COCC(Oc1cc(Oc2ccc(cc2)S(=O)(=O)N2CCC2)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)C(=O)OC(C)(C)C)C", "inchi": "InChI=1S\/C31H38N4O8S2\/c1-20(19-40-5)41-23-15-21(16-24(17-23)42-22-7-9-25(10-8-22)45(38,39)35-12-6-13-35)28(36)33-29-32-26-11-14-34(18-27(26)44-29)30(37)43-31(2,3)4\/h7-10,15-17,20H,6,11-14,18-19H2,1-5H3,(H,32,33,36)", "inchi-key": "DHHPDGYHANNVAU-UHFFFAOYSA-N", "molecularformula": "C31H38N4O8S2", "molecularweight": "658.79", "heavyatoms": "45", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.45", "rotatablebonds": "14", "h-bondacceptors": "10", "h-bonddonors": "1", "molarrefractivity": "177.43", "tpsa": "173.2", "ilogp": "5.27", "xlogp3": "3.98", "wlogp": "5.27", "mlogp": "1.66", "silicos-it_logp": "4.11", "consensus_logp": "4.06", "esol_logs": "-5.79", "esol_solubility_mg": "0.00107", "esol_solubility_mol": "0.00000163", "esol_class": "Moderately soluble", "ali_logs": "-7.32", "ali_solubility_mg": "0.0000316", "ali_solubility_mol": "0.000000048", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.55", "silicos-it_solubility_mg": "0.0000185", "silicos-it_solubility_mol": "2.81E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.49", "lipinski_violations": "2", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "2", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "5.42", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.827", "SASA": "1005.16", "FOSA": "611.86", "FISA": "177.80", "PISA": "179.81", "WPSA": "35.674", "volume": "1887.17", "donorHB": "1", "accptHB": "13.45", "dip_2_V": "0.032458", "ACxDN_5_SA": "0.0133809", "glob": "0.734744", "QPpolrz": "64.025", "QPlogPC16": "19.272", "QPlogPoct": "30.629", "QPlogPw": "16.869", "QPlogPo_w": "4.467", "QPlogS": "-7.523", "CIQPlogS": "-7.99", "QPlogHERG": "-6.682", "QPPCaco": "204.075", "QPlogBB": "-2.208", "QPPMDCK": "139.231", "QPlogKp": "-3.107", "IP_eV": "9.209", "EA_eV": "1.057", "metab": "5", "QPlogKhsa": "0.427", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "68.523", "SAfluorine": "0", "SAamideO": "0", "NandO": "12", "RuleOfThree": "1", "in34": "4", "in56": "21", "noncon": "6", "Jm": "1.5438E-05" }, { "gkdb_id": "GKA50-60", "pdb_name": "GKA50-60", "ec50_2.5": "", "ec50_5": "0.29\u00b10.05", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1269", "pubchem_id": "145973008", "chembl_id": "CHEMBL4215125", "zinc_id": "", "bindingdb id": "BDBM50456900", "iupac name": "tert-butyl 2-[[3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2R)-1-methoxypropan-2-yl]oxybenzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate", "smiles": "COC[C@H](Oc1cc(Oc2ccc(cc2)C(=O)N2CCC2)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)C(=O)OC(C)(C)C)C", "inchi": "InChI=1S\/C32H38N4O7S\/c1-20(19-40-5)41-24-15-22(16-25(17-24)42-23-9-7-21(8-10-23)29(38)35-12-6-13-35)28(37)34-30-33-26-11-14-36(18-27(26)44-30)31(39)43-32(2,3)4\/h7-10,15-17,20H,6,11-14,18-19H2,1-5H3,(H,33,34,37)\/t20-\/m1\/s1", "inchi-key": "BFVLCIHOPGYKNE-HXUWFJFHSA-N", "molecularformula": "C32H38N4O7S", "molecularweight": "622.73", "heavyatoms": "44", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.44", "rotatablebonds": "14", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "174.53", "tpsa": "147.7", "ilogp": "5.01", "xlogp3": "4.29", "wlogp": "4.64", "mlogp": "2.27", "silicos-it_logp": "5.2", "consensus_logp": "4.28", "esol_logs": "-5.77", "esol_solubility_mg": "0.00107", "esol_solubility_mol": "0.00000172", "esol_class": "Moderately soluble", "ali_logs": "-7.11", "ali_solubility_mg": "0.0000488", "ali_solubility_mol": "7.83E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.63", "silicos-it_solubility_mg": "0.0000147", "silicos-it_solubility_mol": "2.37E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.05", "lipinski_violations": "2", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "5.36", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.943", "SASA": "1005.11", "FOSA": "643.58", "FISA": "129.71", "PISA": "185.01", "WPSA": "46.805", "volume": "1874.97", "donorHB": "1", "accptHB": "11.45", "dip_2_V": "0.063867", "ACxDN_5_SA": "0.0113917", "glob": "0.731609", "QPpolrz": "63.586", "QPlogPC16": "18.984", "QPlogPoct": "29.625", "QPlogPw": "14.612", "QPlogPo_w": "5.654", "QPlogS": "-8.419", "CIQPlogS": "-8.102", "QPlogHERG": "-6.757", "QPPCaco": "583.253", "QPlogBB": "-1.6", "QPPMDCK": "498.501", "QPlogKp": "-2.202", "IP_eV": "9.088", "EA_eV": "0.953", "metab": "5", "QPlogKhsa": "0.84", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "70.68", "SAfluorine": "0", "SAamideO": "0", "NandO": "11", "RuleOfThree": "1", "in34": "4", "in56": "21", "noncon": "6", "Jm": "1.48884E-0" }, { "gkdb_id": "GKA50-61", "pdb_name": "GKA50-61", "ec50_2.5": "", "ec50_5": "0.09\u00b10.04", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1270", "pubchem_id": "122417291", "chembl_id": "CHEMBL4206856", "zinc_id": "", "bindingdb id": "BDBM50456877", "iupac name": "tert-butyl 2-[[3-[4-(dimethylcarbamoyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate", "smiles": "COCC(Oc1cc(Oc2ccc(cc2)C(=O)N(C)C)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)C(=O)OC(C)(C)C)C", "inchi": "InChI=1S\/C31H38N4O7S\/c1-19(18-39-7)40-23-14-21(15-24(16-23)41-22-10-8-20(9-11-22)28(37)34(5)6)27(36)33-29-32-25-12-13-35(17-26(25)43-29)30(38)42-31(2,3)4\/h8-11,14-16,19H,12-13,17-18H2,1-7H3,(H,32,33,36)", "inchi-key": "HZMRHFDZUYUFOP-UHFFFAOYSA-N", "molecularformula": "C31H38N4O7S", "molecularweight": "610.72", "heavyatoms": "43", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.42", "rotatablebonds": "14", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "167.92", "tpsa": "147.7", "ilogp": "5.13", "xlogp3": "4.16", "wlogp": "4.87", "mlogp": "2.08", "silicos-it_logp": "4.86", "consensus_logp": "4.22", "esol_logs": "-5.62", "esol_solubility_mg": "0.00148", "esol_solubility_mol": "0.00000242", "esol_class": "Moderately soluble", "ali_logs": "-6.97", "ali_solubility_mg": "0.0000653", "ali_solubility_mol": "0.000000107", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.59", "silicos-it_solubility_mg": "0.0000158", "silicos-it_solubility_mol": "2.59E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.07", "lipinski_violations": "2", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "5.33", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.314", "SASA": "1032.09", "FOSA": "647.44", "FISA": "126.15", "PISA": "211.69", "WPSA": "46.805", "volume": "1901.25", "donorHB": "1", "accptHB": "12.45", "dip_2_V": "0.020967", "ACxDN_5_SA": "0.0120628", "glob": "0.719126", "QPpolrz": "65.535", "QPlogPC16": "19.582", "QPlogPoct": "30.241", "QPlogPw": "16.039", "QPlogPo_w": "5.424", "QPlogS": "-8.637", "CIQPlogS": "-7.627", "QPlogHERG": "-7.086", "QPPCaco": "630.356", "QPlogBB": "-1.551", "QPPMDCK": "542.154", "QPlogKp": "-2.139", "IP_eV": "9.164", "EA_eV": "1.031", "metab": "5", "QPlogKhsa": "0.721", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "69.938", "SAfluorine": "0", "SAamideO": "0", "NandO": "11", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "3", "Jm": "1.02409E-0" }, { "gkdb_id": "GKA50-62", "pdb_name": "GKA50-62", "ec50_2.5": "", "ec50_5": "0.87\u00b10.22", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1271", "pubchem_id": "122417335", "chembl_id": "CHEMBL4216383", "zinc_id": "", "bindingdb id": "BDBM50456863", "iupac name": "tert-butyl 2-[[3-[6-(azetidine-1-carbonyl)pyridin-3-yl]oxy-5-(1-methoxypropan-2-yloxy)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate", "smiles": "COCC(Oc1cc(Oc2ccc(nc2)C(=O)N2CCC2)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)C(=O)OC(C)(C)C)C", "inchi": "InChI=1S\/C31H37N5O7S\/c1-19(18-40-5)41-22-13-20(14-23(15-22)42-21-7-8-25(32-16-21)28(38)35-10-6-11-35)27(37)34-29-33-24-9-12-36(17-26(24)44-29)30(39)43-31(2,3)4\/h7-8,13-16,19H,6,9-12,17-18H2,1-5H3,(H,33,34,37)", "inchi-key": "WHWUAOIUWWGYMO-UHFFFAOYSA-N", "molecularformula": "C31H37N5O7S", "molecularweight": "623.72", "heavyatoms": "44", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.45", "rotatablebonds": "14", "h-bondacceptors": "9", "h-bonddonors": "1", "molarrefractivity": "172.33", "tpsa": "160.6", "ilogp": "5.29", "xlogp3": "3.55", "wlogp": "4.03", "mlogp": "1.33", "silicos-it_logp": "4.63", "consensus_logp": "3.77", "esol_logs": "-5.31", "esol_solubility_mg": "0.00309", "esol_solubility_mol": "0.00000495", "esol_class": "Moderately soluble", "ali_logs": "-6.61", "ali_solubility_mg": "0.000153", "ali_solubility_mol": "0.000000246", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.25", "silicos-it_solubility_mg": "0.0000349", "silicos-it_solubility_mol": "0.000000056", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.58", "lipinski_violations": "2", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "2", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "5.36", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.699", "SASA": "1014.24", "FOSA": "648.95", "FISA": "147.12", "PISA": "171.36", "WPSA": "46.807", "volume": "1875.59", "donorHB": "1", "accptHB": "12.45", "dip_2_V": "0.061033", "ACxDN_5_SA": "0.0122751", "glob": "0.725184", "QPpolrz": "63.481", "QPlogPC16": "19.113", "QPlogPoct": "30.109", "QPlogPw": "15.644", "QPlogPo_w": "5.074", "QPlogS": "-8.157", "CIQPlogS": "-7.698", "QPlogHERG": "-6.796", "QPPCaco": "398.781", "QPlogBB": "-1.85", "QPPMDCK": "330.521", "QPlogKp": "-2.571", "IP_eV": "9.13", "EA_eV": "0.997", "metab": "6", "QPlogKhsa": "0.613", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "64.328", "SAfluorine": "0", "SAamideO": "0", "NandO": "12", "RuleOfThree": "1", "in34": "4", "in56": "21", "noncon": "6", "Jm": "1.16627E-0" }, { "gkdb_id": "GKA50-63", "pdb_name": "GKA50-63", "ec50_2.5": "", "ec50_5": "2.23\u00b10.74", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1272", "pubchem_id": "145965258", "chembl_id": "CHEMBL4211227", "zinc_id": "", "bindingdb id": "BDBM50456878", "iupac name": "tert-butyl 2-[[3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate", "smiles": "COCCOc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)C(=O)OC(C)(C)C", "inchi": "InChI=1S\/C28H33N3O8S2\/c1-28(2,3)39-27(33)31-11-10-23-24(17-31)40-26(29-23)30-25(32)18-14-20(37-13-12-36-4)16-21(15-18)38-19-6-8-22(9-7-19)41(5,34)35\/h6-9,14-16H,10-13,17H2,1-5H3,(H,29,30,32)", "inchi-key": "RBZOPZCKYCVTKW-UHFFFAOYSA-N", "molecularformula": "C28H33N3O8S2", "molecularweight": "603.71", "heavyatoms": "41", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.39", "rotatablebonds": "13", "h-bondacceptors": "9", "h-bonddonors": "1", "molarrefractivity": "158.31", "tpsa": "169.9", "ilogp": "4.32", "xlogp3": "3.5", "wlogp": "5.27", "mlogp": "1.84", "silicos-it_logp": "4.32", "consensus_logp": "3.85", "esol_logs": "-5.24", "esol_solubility_mg": "0.0035", "esol_solubility_mol": "0.0000058", "esol_class": "Moderately soluble", "ali_logs": "-6.75", "ali_solubility_mg": "0.000107", "ali_solubility_mol": "0.000000177", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.82", "silicos-it_solubility_mg": "0.00000918", "silicos-it_solubility_mol": "1.52E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.5", "lipinski_violations": "2", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "2", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.59", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.071", "SASA": "961.965", "FOSA": "546.98", "FISA": "162.44", "PISA": "206.96", "WPSA": "45.571", "volume": "1762.82", "donorHB": "1", "accptHB": "13.45", "dip_2_V": "0.020906", "ACxDN_5_SA": "0.0139818", "glob": "0.733633", "QPpolrz": "59.95", "QPlogPC16": "18.305", "QPlogPoct": "29.04", "QPlogPw": "17.07", "QPlogPo_w": "3.858", "QPlogS": "-6.971", "CIQPlogS": "-7.06", "QPlogHERG": "-6.829", "QPPCaco": "285.366", "QPlogBB": "-1.94", "QPPMDCK": "226.642", "QPlogKp": "-2.824", "IP_eV": "9.225", "EA_eV": "1.085", "metab": "5", "QPlogKhsa": "0.135", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "67.564", "SAfluorine": "0", "SAamideO": "0", "NandO": "11", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "3", "Jm": "9.68027E-0" }, { "gkdb_id": "GKA50-64", "pdb_name": "GKA50-64", "ec50_2.5": "", "ec50_5": "0.17\u00b10.07", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1273", "pubchem_id": "145120693", "chembl_id": "CHEMBL4206337", "zinc_id": "", "bindingdb id": "BDBM50456897", "iupac name": "tert-butyl 2-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate", "smiles": "CC(Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)C(=O)OC(C)(C)C)C", "inchi": "InChI=1S\/C28H33N3O7S2\/c1-17(2)36-20-13-18(14-21(15-20)37-19-7-9-22(10-8-19)40(6,34)35)25(32)30-26-29-23-11-12-31(16-24(23)39-26)27(33)38-28(3,4)5\/h7-10,13-15,17H,11-12,16H2,1-6H3,(H,29,30,32)", "inchi-key": "YFXWYJJSRUABMD-UHFFFAOYSA-N", "molecularformula": "C28H33N3O7S2", "molecularweight": "587.71", "heavyatoms": "40", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.39", "rotatablebonds": "11", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "157.23", "tpsa": "160.7", "ilogp": "4.42", "xlogp3": "4.45", "wlogp": "6.03", "mlogp": "2.6", "silicos-it_logp": "4.6", "consensus_logp": "4.42", "esol_logs": "-5.88", "esol_solubility_mg": "0.000782", "esol_solubility_mol": "0.00000133", "esol_class": "Moderately soluble", "ali_logs": "-7.54", "ali_solubility_mg": "0.0000168", "ali_solubility_mol": "2.85E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.72", "silicos-it_solubility_mg": "0.0000111", "silicos-it_solubility_mol": "1.88E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.73", "lipinski_violations": "1", "ghose_violations": "4", "veber_violations": "2", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.52", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.782", "SASA": "922.541", "FOSA": "520.41", "FISA": "161.19", "PISA": "193.85", "WPSA": "47.073", "volume": "1711.51", "donorHB": "1", "accptHB": "11.75", "dip_2_V": "0.067927", "ACxDN_5_SA": "0.0127366", "glob": "0.750066", "QPpolrz": "59.055", "QPlogPC16": "17.543", "QPlogPoct": "28.586", "QPlogPw": "15.644", "QPlogPo_w": "4.295", "QPlogS": "-7.321", "CIQPlogS": "-7.453", "QPlogHERG": "-6.501", "QPPCaco": "293.31", "QPlogBB": "-1.713", "QPPMDCK": "237.935", "QPlogKp": "-3.039", "IP_eV": "9.235", "EA_eV": "1.108", "metab": "4", "QPlogKhsa": "0.471", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "83.295", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "3", "Jm": "2.56157E-0" }, { "gkdb_id": "GKA50-65", "pdb_name": "GKA50-65", "ec50_2.5": "", "ec50_5": "0.18\u00b10.09", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1274", "pubchem_id": "145120718", "chembl_id": "CHEMBL4215660", "zinc_id": "", "bindingdb id": "BDBM50456879", "iupac name": "tert-butyl 2-[[3-cyclopentyloxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate", "smiles": "O=C(N1CCc2c(C1)sc(n2)NC(=O)c1cc(OC2CCCC2)cc(c1)Oc1ccc(cc1)S(=O)(=O)C)OC(C)(C)C", "inchi": "InChI=1S\/C30H35N3O7S2\/c1-30(2,3)40-29(35)33-14-13-25-26(18-33)41-28(31-25)32-27(34)19-15-22(38-20-7-5-6-8-20)17-23(16-19)39-21-9-11-24(12-10-21)42(4,36)37\/h9-12,15-17,20H,5-8,13-14,18H2,1-4H3,(H,31,32,34)", "inchi-key": "KXBQGFFKQPZDLY-UHFFFAOYSA-N", "molecularformula": "C30H35N3O7S2", "molecularweight": "613.74", "heavyatoms": "42", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.43", "rotatablebonds": "11", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "164.73", "tpsa": "160.7", "ilogp": "4.37", "xlogp3": "4.92", "wlogp": "6.56", "mlogp": "2.99", "silicos-it_logp": "4.85", "consensus_logp": "4.74", "esol_logs": "-6.32", "esol_solubility_mg": "0.000295", "esol_solubility_mol": "0.00000048", "esol_class": "Poorly soluble", "ali_logs": "-8.03", "ali_solubility_mg": "0.0000057", "ali_solubility_mol": "9.28E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.03", "silicos-it_solubility_mg": "0.00000579", "silicos-it_solubility_mol": "9.44E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.55", "lipinski_violations": "1", "ghose_violations": "4", "veber_violations": "2", "egan_violations": "2", "muegge_violations": "2", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.69", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.339", "SASA": "946.014", "FOSA": "576.10", "FISA": "156.26", "PISA": "184.30", "WPSA": "29.339", "volume": "1763.83", "donorHB": "1", "accptHB": "11.75", "dip_2_V": "0.010673", "ACxDN_5_SA": "0.0124205", "glob": "0.746288", "QPpolrz": "61.058", "QPlogPC16": "17.836", "QPlogPoct": "28.37", "QPlogPw": "15.596", "QPlogPo_w": "4.577", "QPlogS": "-7.657", "CIQPlogS": "-7.961", "QPlogHERG": "-6.516", "QPPCaco": "326.614", "QPlogBB": "-1.717", "QPPMDCK": "213.696", "QPlogKp": "-2.982", "IP_eV": "9.293", "EA_eV": "1.088", "metab": "3", "QPlogKhsa": "0.61", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "85.785", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "26", "noncon": "8", "Jm": "1.40774E-0" }, { "gkdb_id": "GKA50-66", "pdb_name": "GKA50-66", "ec50_2.5": "", "ec50_5": "0.55\u00b10.18", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1275", "pubchem_id": "145120732", "chembl_id": "CHEMBL4210704", "zinc_id": "", "bindingdb id": "BDBM50456880", "iupac name": "tert-butyl 2-[[3-cyclohexyloxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate", "smiles": "O=C(N1CCc2c(C1)sc(n2)NC(=O)c1cc(OC2CCCCC2)cc(c1)Oc1ccc(cc1)S(=O)(=O)C)OC(C)(C)C", "inchi": "InChI=1S\/C31H37N3O7S2\/c1-31(2,3)41-30(36)34-15-14-26-27(19-34)42-29(32-26)33-28(35)20-16-23(39-21-8-6-5-7-9-21)18-24(17-20)40-22-10-12-25(13-11-22)43(4,37)38\/h10-13,16-18,21H,5-9,14-15,19H2,1-4H3,(H,32,33,35)", "inchi-key": "LXYLINODUSBPJE-UHFFFAOYSA-N", "molecularformula": "C31H37N3O7S2", "molecularweight": "627.77", "heavyatoms": "43", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.45", "rotatablebonds": "11", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "169.53", "tpsa": "160.7", "ilogp": "4.82", "xlogp3": "5.46", "wlogp": "6.95", "mlogp": "3.18", "silicos-it_logp": "5.09", "consensus_logp": "5.1", "esol_logs": "-6.74", "esol_solubility_mg": "0.000115", "esol_solubility_mol": "0.000000183", "esol_class": "Poorly soluble", "ali_logs": "-8.59", "ali_solubility_mg": "0.0000016", "ali_solubility_mol": "2.55E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.29", "silicos-it_solubility_mg": "0.00000326", "silicos-it_solubility_mol": "5.19E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "No", "log _kp": "-6.25", "lipinski_violations": "1", "ghose_violations": "4", "veber_violations": "2", "egan_violations": "2", "muegge_violations": "3", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.81", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.29", "SASA": "949.94", "FOSA": "577.77", "FISA": "136.00", "PISA": "193.84", "WPSA": "42.313", "volume": "1802.53", "donorHB": "1", "accptHB": "11.75", "dip_2_V": "0.038122", "ACxDN_5_SA": "0.0123692", "glob": "0.754033", "QPpolrz": "62.698", "QPlogPC16": "18.107", "QPlogPoct": "29.364", "QPlogPw": "15.537", "QPlogPo_w": "5.028", "QPlogS": "-7.783", "CIQPlogS": "-8.243", "QPlogHERG": "-6.436", "QPPCaco": "508.363", "QPlogBB": "-1.41", "QPPMDCK": "406.02", "QPlogKp": "-2.575", "IP_eV": "9.302", "EA_eV": "1.135", "metab": "3", "QPlogKhsa": "0.72", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "78.907", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "27", "noncon": "9", "Jm": "2.75149E-0" }, { "gkdb_id": "GKA50-67", "pdb_name": "GKA50-67", "ec50_2.5": "", "ec50_5": "Not active (EC50= >10)", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1276", "pubchem_id": "145977772", "chembl_id": "CHEMBL4203459", "zinc_id": "", "bindingdb id": "BDBM50456881", "iupac name": "tert-butyl 2-[[3-(cyclopentylmethoxy)-5-(4-methylsulfonylphenoxy)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate", "smiles": "O=C(N1CCc2c(C1)sc(n2)NC(=O)c1cc(OCC2CCCC2)cc(c1)Oc1ccc(cc1)S(=O)(=O)C)OC(C)(C)C", "inchi": "InChI=1S\/C31H37N3O7S2\/c1-31(2,3)41-30(36)34-14-13-26-27(18-34)42-29(32-26)33-28(35)21-15-23(39-19-20-7-5-6-8-20)17-24(16-21)40-22-9-11-25(12-10-22)43(4,37)38\/h9-12,15-17,20H,5-8,13-14,18-19H2,1-4H3,(H,32,33,35)", "inchi-key": "IDABNTWUCAFYEP-UHFFFAOYSA-N", "molecularformula": "C31H37N3O7S2", "molecularweight": "627.77", "heavyatoms": "43", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.45", "rotatablebonds": "12", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "169.53", "tpsa": "160.7", "ilogp": "4.63", "xlogp3": "5.48", "wlogp": "6.81", "mlogp": "3.18", "silicos-it_logp": "5.26", "consensus_logp": "5.07", "esol_logs": "-6.69", "esol_solubility_mg": "0.00013", "esol_solubility_mol": "0.000000206", "esol_class": "Poorly soluble", "ali_logs": "-8.61", "ali_solubility_mg": "0.00000153", "ali_solubility_mol": "2.43E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.41", "silicos-it_solubility_mg": "0.00000244", "silicos-it_solubility_mol": "3.89E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.24", "lipinski_violations": "1", "ghose_violations": "4", "veber_violations": "2", "egan_violations": "2", "muegge_violations": "3", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.81", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.889", "SASA": "1006.04", "FOSA": "600.91", "FISA": "160.97", "PISA": "199.37", "WPSA": "44.774", "volume": "1868.82", "donorHB": "1", "accptHB": "11.75", "dip_2_V": "0.063450", "ACxDN_5_SA": "0.0116794", "glob": "0.729335", "QPpolrz": "64.761", "QPlogPC16": "19.269", "QPlogPoct": "30.41", "QPlogPw": "15.66", "QPlogPo_w": "5.273", "QPlogS": "-8.625", "CIQPlogS": "-8.248", "QPlogHERG": "-6.862", "QPPCaco": "294.673", "QPlogBB": "-1.887", "QPPMDCK": "232.297", "QPlogKp": "-2.92", "IP_eV": "9.312", "EA_eV": "1.174", "metab": "4", "QPlogKhsa": "0.84", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "76.102", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "26", "noncon": "8", "Jm": "1.78908E-0" }, { "gkdb_id": "GKA50-68", "pdb_name": "GKA50-68", "ec50_2.5": "", "ec50_5": "7\u00b11.85", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1277", "pubchem_id": "145973011", "chembl_id": "CHEMBL4215129", "zinc_id": "", "bindingdb id": "BDBM50456898", "iupac name": "tert-butyl 2-[[3-(4-methylsulfonylphenoxy)-5-phenylmethoxybenzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate", "smiles": "O=C(N1CCc2c(C1)sc(n2)NC(=O)c1cc(OCc2ccccc2)cc(c1)Oc1ccc(cc1)S(=O)(=O)C)OC(C)(C)C", "inchi": "InChI=1S\/C32H33N3O7S2\/c1-32(2,3)42-31(37)35-15-14-27-28(19-35)43-30(33-27)34-29(36)22-16-24(40-20-21-8-6-5-7-9-21)18-25(17-22)41-23-10-12-26(13-11-23)44(4,38)39\/h5-13,16-18H,14-15,19-20H2,1-4H3,(H,33,34,36)", "inchi-key": "BOMMLSFDEQFDKG-UHFFFAOYSA-N", "molecularformula": "C32H33N3O7S2", "molecularweight": "635.75", "heavyatoms": "44", "aromaticheavyatoms": "23", "stereocentres": "0", "fractioncsp3": "0.28", "rotatablebonds": "12", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "172.1", "tpsa": "160.7", "ilogp": "4.45", "xlogp3": "5.14", "wlogp": "6.67", "mlogp": "3.16", "silicos-it_logp": "5.4", "consensus_logp": "4.96", "esol_logs": "-6.61", "esol_solubility_mg": "0.000154", "esol_solubility_mol": "0.000000243", "esol_class": "Poorly soluble", "ali_logs": "-8.26", "ali_solubility_mg": "0.00000349", "ali_solubility_mol": "5.49E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.76", "silicos-it_solubility_mg": "0.000000111", "silicos-it_solubility_mol": "1.74E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.53", "lipinski_violations": "1", "ghose_violations": "4", "veber_violations": "2", "egan_violations": "2", "muegge_violations": "3", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.7", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.153", "SASA": "1014.31", "FOSA": "391.81", "FISA": "162.28", "PISA": "411.69", "WPSA": "48.521", "volume": "1862.52", "donorHB": "1", "accptHB": "11.75", "dip_2_V": "0.055348", "ACxDN_5_SA": "0.0115842", "glob": "0.721764", "QPpolrz": "66.537", "QPlogPC16": "20.86", "QPlogPoct": "31.235", "QPlogPw": "17.134", "QPlogPo_w": "5.482", "QPlogS": "-8.789", "CIQPlogS": "-8.796", "QPlogHERG": "-7.997", "QPPCaco": "286.391", "QPlogBB": "-1.937", "QPPMDCK": "236.149", "QPlogKp": "-2.196", "IP_eV": "9.213", "EA_eV": "1.056", "metab": "5", "QPlogKhsa": "0.817", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "77.102", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "27", "noncon": "3", "Jm": "6.5842E-06" }, { "gkdb_id": "GKA50-69", "pdb_name": "GKA50-69", "ec50_2.5": "", "ec50_5": "0.2\u00b10.06", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1278", "pubchem_id": "122417310", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "tert-butyl 2-[[3-(3,5-difluorophenoxy)-5-(1-methoxypropan-2-yloxy)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate", "smiles": "COCC(Oc1cc(Oc2cc(F)cc(c2)F)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)C(=O)OC(C)(C)C)C", "inchi": "InChI=1S\/C28H31F2N3O6S\/c1-16(15-36-5)37-20-8-17(9-21(13-20)38-22-11-18(29)10-19(30)12-22)25(34)32-26-31-23-6-7-33(14-24(23)40-26)27(35)39-28(2,3)4\/h8-13,16H,6-7,14-15H2,1-5H3,(H,31,32,34)", "inchi-key": "ICGYHTPMQBYUAX-UHFFFAOYSA-N", "molecularformula": "C28H31F2N3O6S", "molecularweight": "575.62", "heavyatoms": "40", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.39", "rotatablebonds": "12", "h-bondacceptors": "9", "h-bonddonors": "1", "molarrefractivity": "149.94", "tpsa": "127.4", "ilogp": "4.91", "xlogp3": "4.9", "wlogp": "6.29", "mlogp": "2.9", "silicos-it_logp": "6.01", "consensus_logp": "5", "esol_logs": "-6.02", "esol_solubility_mg": "0.000552", "esol_solubility_mol": "0.000000959", "esol_class": "Poorly soluble", "ali_logs": "-7.31", "ali_solubility_mg": "0.000028", "ali_solubility_mol": "4.87E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.13", "silicos-it_solubility_mg": "0.00000425", "silicos-it_solubility_mol": "7.38E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.33", "lipinski_violations": "1", "ghose_violations": "4", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.95", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "2.641", "SASA": "904.879", "FOSA": "490.44", "FISA": "88.802", "PISA": "198.23", "WPSA": "127.40", "volume": "1664.34", "donorHB": "1", "accptHB": "9.45", "dip_2_V": "0.004191", "ACxDN_5_SA": "0.0104434", "glob": "0.750589", "QPpolrz": "56.567", "QPlogPC16": "15.923", "QPlogPoct": "25.598", "QPlogPw": "12.681", "QPlogPo_w": "5.818", "QPlogS": "-8.149", "CIQPlogS": "-8.175", "QPlogHERG": "-6.513", "QPPCaco": "1424.92", "QPlogBB": "-0.717", "QPPMDCK": "3618.18", "QPlogKp": "-1.594", "IP_eV": "9.243", "EA_eV": "1.053", "metab": "5", "QPlogKhsa": "0.808", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "91.542", "SAfluorine": "93.722", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "3", "Jm": "0.00010406" }, { "gkdb_id": "GKA50-70", "pdb_name": "GKA50-70", "ec50_2.5": "", "ec50_5": "0.33\u00b10.08", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1279", "pubchem_id": "145978396", "chembl_id": "CHEMBL4207808", "zinc_id": "", "bindingdb id": "BDBM50456882", "iupac name": "tert-butyl 2-[[3-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate", "smiles": "COC[C@@H](Oc1cc(Oc2ccc(c(c2)F)C(=O)N2CCC2)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)C(=O)OC(C)(C)C)C", "inchi": "InChI=1S\/C32H37FN4O7S\/c1-19(18-41-5)42-22-13-20(14-23(15-22)43-21-7-8-24(25(33)16-21)29(39)36-10-6-11-36)28(38)35-30-34-26-9-12-37(17-27(26)45-30)31(40)44-32(2,3)4\/h7-8,13-16,19H,6,9-12,17-18H2,1-5H3,(H,34,35,38)\/t19-\/m0\/s1", "inchi-key": "CSESJNVNLCLDGP-IBGZPJMESA-N", "molecularformula": "C32H37FN4O7S", "molecularweight": "640.72", "heavyatoms": "45", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.44", "rotatablebonds": "14", "h-bondacceptors": "9", "h-bonddonors": "1", "molarrefractivity": "174.49", "tpsa": "147.7", "ilogp": "5.49", "xlogp3": "4.39", "wlogp": "5.2", "mlogp": "2.36", "silicos-it_logp": "5.63", "consensus_logp": "4.61", "esol_logs": "-5.93", "esol_solubility_mg": "0.000746", "esol_solubility_mol": "0.00000116", "esol_class": "Moderately soluble", "ali_logs": "-7.21", "ali_solubility_mg": "0.0000395", "ali_solubility_mol": "6.17E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.88", "silicos-it_solubility_mg": "0.00000845", "silicos-it_solubility_mol": "1.32E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.09", "lipinski_violations": "2", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "5.4", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.892", "SASA": "1019.69", "FOSA": "646.41", "FISA": "125.38", "PISA": "166.20", "WPSA": "81.688", "volume": "1893.84", "donorHB": "1", "accptHB": "11.45", "dip_2_V": "0.041753", "ACxDN_5_SA": "0.0112289", "glob": "0.725980", "QPpolrz": "64.162", "QPlogPC16": "18.817", "QPlogPoct": "29.613", "QPlogPw": "14.501", "QPlogPo_w": "5.911", "QPlogS": "-8.831", "CIQPlogS": "-8.471", "QPlogHERG": "-6.759", "QPPCaco": "641.001", "QPlogBB": "-1.485", "QPPMDCK": "857.188", "QPlogKp": "-2.189", "IP_eV": "9.179", "EA_eV": "1.039", "metab": "5", "QPlogKhsa": "0.888", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "72.918", "SAfluorine": "37.457", "SAamideO": "0", "NandO": "11", "RuleOfThree": "1", "in34": "4", "in56": "21", "noncon": "6", "Jm": "6.11763E-0" }, { "gkdb_id": "GKA50-71", "pdb_name": "GKA50-71", "ec50_2.5": "", "ec50_5": "2.6\u00b10.76", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1280", "pubchem_id": "145973008", "chembl_id": "CHEMBL4215125", "zinc_id": "", "bindingdb id": "BDBM50456900", "iupac name": "tert-butyl 2-[[3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2R)-1-methoxypropan-2-yl]oxybenzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate", "smiles": "COC[C@H](Oc1cc(Oc2ccc(cc2)C(=O)N2CCC2)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)C(=O)OC(C)(C)C)C", "inchi": "InChI=1S\/C32H38N4O7S\/c1-20(19-40-5)41-24-15-22(16-25(17-24)42-23-9-7-21(8-10-23)29(38)35-12-6-13-35)28(37)34-30-33-26-11-14-36(18-27(26)44-30)31(39)43-32(2,3)4\/h7-10,15-17,20H,6,11-14,18-19H2,1-5H3,(H,33,34,37)\/t20-\/m1\/s1", "inchi-key": "BFVLCIHOPGYKNE-HXUWFJFHSA-N", "molecularformula": "C32H38N4O7S", "molecularweight": "622.73", "heavyatoms": "44", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.44", "rotatablebonds": "14", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "174.53", "tpsa": "147.7", "ilogp": "5.01", "xlogp3": "4.29", "wlogp": "4.64", "mlogp": "2.27", "silicos-it_logp": "5.2", "consensus_logp": "4.28", "esol_logs": "-5.77", "esol_solubility_mg": "0.00107", "esol_solubility_mol": "0.00000172", "esol_class": "Moderately soluble", "ali_logs": "-7.11", "ali_solubility_mg": "0.0000488", "ali_solubility_mol": "7.83E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.63", "silicos-it_solubility_mg": "0.0000147", "silicos-it_solubility_mol": "2.37E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.05", "lipinski_violations": "2", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "5.36", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.943", "SASA": "1005.11", "FOSA": "643.58", "FISA": "129.71", "PISA": "185.01", "WPSA": "46.805", "volume": "1874.97", "donorHB": "1", "accptHB": "11.45", "dip_2_V": "0.063867", "ACxDN_5_SA": "0.0113917", "glob": "0.731609", "QPpolrz": "63.586", "QPlogPC16": "18.984", "QPlogPoct": "29.625", "QPlogPw": "14.612", "QPlogPo_w": "5.654", "QPlogS": "-8.419", "CIQPlogS": "-8.102", "QPlogHERG": "-6.757", "QPPCaco": "583.253", "QPlogBB": "-1.6", "QPPMDCK": "498.501", "QPlogKp": "-2.202", "IP_eV": "9.088", "EA_eV": "0.953", "metab": "5", "QPlogKhsa": "0.84", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "70.68", "SAfluorine": "0", "SAamideO": "0", "NandO": "11", "RuleOfThree": "1", "in34": "4", "in56": "21", "noncon": "6", "Jm": "1.48884E-0" }, { "gkdb_id": "GKA50-72", "pdb_name": "GKA50-72", "ec50_2.5": "", "ec50_5": "0.16\u00b10.04", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1281", "pubchem_id": "145977527", "chembl_id": "CHEMBL4203455", "zinc_id": "", "bindingdb id": "BDBM50456883", "iupac name": "tert-butyl 2-[[3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate", "smiles": "COC[C@@H](Oc1cc(Oc2ccc(cc2)C(=O)N2CCC2)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)C(=O)OC(C)(C)C)C", "inchi": "InChI=1S\/C32H38N4O7S\/c1-20(19-40-5)41-24-15-22(16-25(17-24)42-23-9-7-21(8-10-23)29(38)35-12-6-13-35)28(37)34-30-33-26-11-14-36(18-27(26)44-30)31(39)43-32(2,3)4\/h7-10,15-17,20H,6,11-14,18-19H2,1-5H3,(H,33,34,37)\/t20-\/m0\/s1", "inchi-key": "BFVLCIHOPGYKNE-FQEVSTJZSA-N", "molecularformula": "C32H38N4O7S", "molecularweight": "622.73", "heavyatoms": "44", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.44", "rotatablebonds": "14", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "174.53", "tpsa": "147.7", "ilogp": "5.33", "xlogp3": "4.29", "wlogp": "4.64", "mlogp": "2.27", "silicos-it_logp": "5.2", "consensus_logp": "4.34", "esol_logs": "-5.77", "esol_solubility_mg": "0.00107", "esol_solubility_mol": "0.00000172", "esol_class": "Moderately soluble", "ali_logs": "-7.11", "ali_solubility_mg": "0.0000488", "ali_solubility_mol": "7.83E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.63", "silicos-it_solubility_mg": "0.0000147", "silicos-it_solubility_mol": "2.37E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.05", "lipinski_violations": "2", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "5.36", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "12.505", "SASA": "1014.08", "FOSA": "640.21", "FISA": "126.99", "PISA": "201.52", "WPSA": "45.362", "volume": "1881.37", "donorHB": "1", "accptHB": "11.45", "dip_2_V": "0.083123", "ACxDN_5_SA": "0.011291", "glob": "0.726788", "QPpolrz": "64", "QPlogPC16": "19.202", "QPlogPoct": "30.009", "QPlogPw": "14.726", "QPlogPo_w": "5.724", "QPlogS": "-8.573", "CIQPlogS": "-8.102", "QPlogHERG": "-6.914", "QPPCaco": "618.917", "QPlogBB": "-1.591", "QPPMDCK": "521.941", "QPlogKp": "-2.094", "IP_eV": "9.225", "EA_eV": "1.061", "metab": "5", "QPlogKhsa": "0.855", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "71.551", "SAfluorine": "0", "SAamideO": "0", "NandO": "11", "RuleOfThree": "1", "in34": "4", "in56": "21", "noncon": "6", "Jm": "1.34114E-0" }, { "gkdb_id": "GKA50-73", "pdb_name": "GKA50-73", "ec50_2.5": "", "ec50_5": "1.13\u00b10.4", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1282", "pubchem_id": "145964360", "chembl_id": "CHEMBL4211625", "zinc_id": "", "bindingdb id": "BDBM50456891", "iupac name": "3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide", "smiles": "COC[C@@H](Oc1cc(Oc2ccc(cc2)C(=O)N2CCC2)cc(c1)C(=O)Nc1sc2c(n1)CCNC2)C", "inchi": "InChI=1S\/C27H30N4O5S\/c1-17(16-34-2)35-21-12-19(25(32)30-27-29-23-8-9-28-15-24(23)37-27)13-22(14-21)36-20-6-4-18(5-7-20)26(33)31-10-3-11-31\/h4-7,12-14,17,28H,3,8-11,15-16H2,1-2H3,(H,29,30,32)\/t17-\/m0\/s1", "inchi-key": "BDAHPYQDZPCXCR-KRWDZBQOSA-N", "molecularformula": "C27H30N4O5S", "molecularweight": "522.62", "heavyatoms": "37", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.37", "rotatablebonds": "11", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "148.69", "tpsa": "130.2", "ilogp": "4.18", "xlogp3": "2.97", "wlogp": "2.99", "mlogp": "1.69", "silicos-it_logp": "4.82", "consensus_logp": "3.33", "esol_logs": "-4.57", "esol_solubility_mg": "0.0142", "esol_solubility_mol": "0.0000272", "esol_class": "Moderately soluble", "ali_logs": "-5.37", "ali_solubility_mg": "0.00224", "ali_solubility_mol": "0.00000428", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.57", "silicos-it_solubility_mg": "0.0000141", "silicos-it_solubility_mol": "2.69E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.38", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.65", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "3.803", "SASA": "885.614", "FOSA": "514.67", "FISA": "135.79", "PISA": "190.91", "WPSA": "44.23", "volume": "1591.47", "donorHB": "2", "accptHB": "10.45", "dip_2_V": "0.009086", "ACxDN_5_SA": "0.0166873", "glob": "0.744367", "QPpolrz": "52.939", "QPlogPC16": "16.498", "QPlogPoct": "26.102", "QPlogPw": "15.105", "QPlogPo_w": "3.655", "QPlogS": "-5.738", "CIQPlogS": "-5.428", "QPlogHERG": "-7.305", "QPPCaco": "127.366", "QPlogBB": "-1.166", "QPPMDCK": "103.084", "QPlogKp": "-4.452", "IP_eV": "9.218", "EA_eV": "1.035", "metab": "5", "QPlogKhsa": "0.372", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "73.062", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "4", "in56": "21", "noncon": "6", "Jm": "3.3719E-05" }, { "gkdb_id": "GKA50-74", "pdb_name": "GKA50-74", "ec50_2.5": "", "ec50_5": "0.69\u00b10.2", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1283", "pubchem_id": "145971883", "chembl_id": "CHEMBL4216606", "zinc_id": "", "bindingdb id": "BDBM50456860", "iupac name": "methyl 2-[[3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate", "smiles": "COC[C@@H](Oc1cc(Oc2ccc(cc2)C(=O)N2CCC2)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)C(=O)OC)C", "inchi": "InChI=1S\/C29H32N4O7S\/c1-18(17-37-2)39-22-13-20(26(34)31-28-30-24-9-12-33(29(36)38-3)16-25(24)41-28)14-23(15-22)40-21-7-5-19(6-8-21)27(35)32-10-4-11-32\/h5-8,13-15,18H,4,9-12,16-17H2,1-3H3,(H,30,31,34)\/t18-\/m0\/s1", "inchi-key": "FZEADHFCJHPVBY-SFHVURJKSA-N", "molecularformula": "C29H32N4O7S", "molecularweight": "580.65", "heavyatoms": "41", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.38", "rotatablebonds": "13", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "160.07", "tpsa": "147.7", "ilogp": "4.48", "xlogp3": "3.3", "wlogp": "3.47", "mlogp": "1.7", "silicos-it_logp": "4.29", "consensus_logp": "3.45", "esol_logs": "-4.97", "esol_solubility_mg": "0.00625", "esol_solubility_mol": "0.0000108", "esol_class": "Moderately soluble", "ali_logs": "-6.08", "ali_solubility_mg": "0.000484", "ali_solubility_mol": "0.000000834", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.86", "silicos-it_solubility_mg": "0.0000803", "silicos-it_solubility_mol": "0.000000138", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.5", "lipinski_violations": "2", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.97", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "13.603", "SASA": "919.438", "FOSA": "536.10", "FISA": "141.59", "PISA": "196.20", "WPSA": "45.532", "volume": "1710.20", "donorHB": "1", "accptHB": "11.45", "dip_2_V": "0.108199", "ACxDN_5_SA": "0.0124533", "glob": "0.752214", "QPpolrz": "57.741", "QPlogPC16": "17.375", "QPlogPoct": "28.36", "QPlogPw": "14.782", "QPlogPo_w": "4.552", "QPlogS": "-7.059", "CIQPlogS": "-7.241", "QPlogHERG": "-6.477", "QPPCaco": "449.961", "QPlogBB": "-1.596", "QPPMDCK": "370.592", "QPlogKp": "-2.478", "IP_eV": "9.219", "EA_eV": "1.086", "metab": "5", "QPlogKhsa": "0.451", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "75.171", "SAfluorine": "0", "SAamideO": "0", "NandO": "11", "RuleOfThree": "1", "in34": "4", "in56": "21", "noncon": "6", "Jm": "0.00016869" }, { "gkdb_id": "GKA50-75", "pdb_name": "GKA50-75", "ec50_2.5": "", "ec50_5": "0.23\u00b10.06", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1284", "pubchem_id": "145976429", "chembl_id": "CHEMBL4207270", "zinc_id": "", "bindingdb id": "BDBM50456884", "iupac name": "ethyl 2-[[3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate", "smiles": "COC[C@@H](Oc1cc(Oc2ccc(cc2)C(=O)N2CCC2)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)C(=O)OCC)C", "inchi": "InChI=1S\/C30H34N4O7S\/c1-4-39-30(37)34-13-10-25-26(17-34)42-29(31-25)32-27(35)21-14-23(40-19(2)18-38-3)16-24(15-21)41-22-8-6-20(7-9-22)28(36)33-11-5-12-33\/h6-9,14-16,19H,4-5,10-13,17-18H2,1-3H3,(H,31,32,35)\/t19-\/m0\/s1", "inchi-key": "VBAKJOSCGIWNTC-IBGZPJMESA-N", "molecularformula": "C30H34N4O7S", "molecularweight": "594.68", "heavyatoms": "42", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.4", "rotatablebonds": "14", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "164.88", "tpsa": "147.7", "ilogp": "4.92", "xlogp3": "3.67", "wlogp": "3.86", "mlogp": "1.89", "silicos-it_logp": "4.7", "consensus_logp": "3.81", "esol_logs": "-5.21", "esol_solubility_mg": "0.00363", "esol_solubility_mol": "0.0000061", "esol_class": "Moderately soluble", "ali_logs": "-6.46", "ali_solubility_mg": "0.000205", "ali_solubility_mol": "0.000000345", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.25", "silicos-it_solubility_mg": "0.0000338", "silicos-it_solubility_mol": "5.68E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.32", "lipinski_violations": "2", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "5.11", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "11.079", "SASA": "988.965", "FOSA": "599.59", "FISA": "143.95", "PISA": "205.20", "WPSA": "40.208", "volume": "1818.58", "donorHB": "1", "accptHB": "11.45", "dip_2_V": "0.067492", "ACxDN_5_SA": "0.0115778", "glob": "0.728572", "QPpolrz": "61.522", "QPlogPC16": "18.709", "QPlogPoct": "28.981", "QPlogPw": "14.805", "QPlogPo_w": "5.194", "QPlogS": "-8.103", "CIQPlogS": "-7.528", "QPlogHERG": "-6.903", "QPPCaco": "427.321", "QPlogBB": "-1.809", "QPPMDCK": "327.718", "QPlogKp": "-2.394", "IP_eV": "9.262", "EA_eV": "1.112", "metab": "5", "QPlogKhsa": "0.685", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "65.57", "SAfluorine": "0", "SAamideO": "0", "NandO": "11", "RuleOfThree": "1", "in34": "4", "in56": "21", "noncon": "6", "Jm": "1.89492E-0" }, { "gkdb_id": "GKA50-76", "pdb_name": "GKA50-76", "ec50_2.5": "", "ec50_5": "0.5\u00b10.19", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1285", "pubchem_id": "145964383", "chembl_id": "CHEMBL4212156", "zinc_id": "", "bindingdb id": "BDBM50456885", "iupac name": "2-[[3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-N,N-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide", "smiles": "COC[C@@H](Oc1cc(Oc2ccc(cc2)C(=O)N2CCC2)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)C(=O)N(C)C)C", "inchi": "InChI=1S\/C30H35N5O6S\/c1-19(18-39-4)40-23-14-21(15-24(16-23)41-22-8-6-20(7-9-22)28(37)34-11-5-12-34)27(36)32-29-31-25-10-13-35(17-26(25)42-29)30(38)33(2)3\/h6-9,14-16,19H,5,10-13,17-18H2,1-4H3,(H,31,32,36)\/t19-\/m0\/s1", "inchi-key": "NGYAQWBCOYBRCN-IBGZPJMESA-N", "molecularformula": "C30H35N5O6S", "molecularweight": "593.69", "heavyatoms": "42", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.4", "rotatablebonds": "13", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "166.69", "tpsa": "141.7", "ilogp": "4.3", "xlogp3": "2.91", "wlogp": "3.38", "mlogp": "1.89", "silicos-it_logp": "3.94", "consensus_logp": "3.28", "esol_logs": "-4.8", "esol_solubility_mg": "0.0095", "esol_solubility_mol": "0.000016", "esol_class": "Moderately soluble", "ali_logs": "-5.55", "ali_solubility_mg": "0.00168", "ali_solubility_mol": "0.00000283", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.83", "silicos-it_solubility_mg": "0.0000888", "silicos-it_solubility_mol": "0.00000015", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.86", "lipinski_violations": "2", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "5.09", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "10.604", "SASA": "984", "FOSA": "602.84", "FISA": "146.29", "PISA": "187.79", "WPSA": "47.07", "volume": "1801.92", "donorHB": "1", "accptHB": "10.95", "dip_2_V": "0.062407", "ACxDN_5_SA": "0.011128", "glob": "0.727771", "QPpolrz": "61.332", "QPlogPC16": "18.509", "QPlogPoct": "28.614", "QPlogPw": "16.371", "QPlogPo_w": "4.673", "QPlogS": "-7.546", "CIQPlogS": "-7.078", "QPlogHERG": "-5.458", "QPPCaco": "250.463", "QPlogBB": "-1.765", "QPPMDCK": "338.157", "QPlogKp": "-2.594", "IP_eV": "9.171", "EA_eV": "1.008", "metab": "5", "QPlogKhsa": "0.472", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "71.325", "SAfluorine": "0", "SAamideO": "26.361", "NandO": "11", "RuleOfThree": "1", "in34": "4", "in56": "21", "noncon": "6", "Jm": "4.29994E-0" }, { "gkdb_id": "GKA50-77", "pdb_name": "GKA50-77", "ec50_2.5": "", "ec50_5": "0.21\u00b10.06", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1286", "pubchem_id": "145978251", "chembl_id": "CHEMBL4203863", "zinc_id": "", "bindingdb id": "BDBM50456903", "iupac name": "3-[4-(azetidine-1-carbonyl)phenoxy]-N-[5-(2-methoxyethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide", "smiles": "COCCN1CCc2c(C1)sc(n2)NC(=O)c1cc(O[C@H](COC)C)cc(c1)Oc1ccc(cc1)C(=O)N1CCC1", "inchi": "InChI=1S\/C30H36N4O6S\/c1-20(19-38-3)39-24-15-22(28(35)32-30-31-26-9-12-33(13-14-37-2)18-27(26)41-30)16-25(17-24)40-23-7-5-21(6-8-23)29(36)34-10-4-11-34\/h5-8,15-17,20H,4,9-14,18-19H2,1-3H3,(H,31,32,35)\/t20-\/m0\/s1", "inchi-key": "YVRPPWPVVSQENN-FQEVSTJZSA-N", "molecularformula": "C30H36N4O6S", "molecularweight": "580.7", "heavyatoms": "41", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.43", "rotatablebonds": "14", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "164.29", "tpsa": "130.7", "ilogp": "4.91", "xlogp3": "3.29", "wlogp": "3.35", "mlogp": "1.51", "silicos-it_logp": "5.14", "consensus_logp": "3.64", "esol_logs": "-4.9", "esol_solubility_mg": "0.00738", "esol_solubility_mol": "0.0000127", "esol_class": "Moderately soluble", "ali_logs": "-5.71", "ali_solubility_mg": "0.00113", "ali_solubility_mol": "0.00000195", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.72", "silicos-it_solubility_mg": "0.0000111", "silicos-it_solubility_mol": "1.91E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.51", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "5.05", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.081", "SASA": "969.062", "FOSA": "629.68", "FISA": "120.12", "PISA": "185.57", "WPSA": "33.68", "volume": "1779.91", "donorHB": "1", "accptHB": "12.65", "dip_2_V": "0.020775", "ACxDN_5_SA": "0.0130539", "glob": "0.732957", "QPpolrz": "58.503", "QPlogPC16": "17.939", "QPlogPoct": "27.697", "QPlogPw": "15.2", "QPlogPo_w": "4.013", "QPlogS": "-5.672", "CIQPlogS": "-5.688", "QPlogHERG": "-7.464", "QPPCaco": "179.34", "QPlogBB": "-1.23", "QPPMDCK": "130.63", "QPlogKp": "-3.894", "IP_eV": "9.049", "EA_eV": "0.899", "metab": "7", "QPlogKhsa": "0.231", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "77.822", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "4", "in56": "21", "noncon": "6", "Jm": "0.00015786" }, { "gkdb_id": "GKA50-78", "pdb_name": "GKA50-78", "ec50_2.5": "", "ec50_5": "4.6\u00b11.87", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1287", "pubchem_id": "145978148", "chembl_id": "CHEMBL4207312", "zinc_id": "", "bindingdb id": "BDBM50456886", "iupac name": "3-[4-(azetidine-1-carbonyl)phenoxy]-N-[5-(2-hydroxyethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide", "smiles": "COC[C@@H](Oc1cc(Oc2ccc(cc2)C(=O)N2CCC2)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)CCO)C", "inchi": "InChI=1S\/C29H34N4O6S\/c1-19(18-37-2)38-23-14-21(27(35)31-29-30-25-8-11-32(12-13-34)17-26(25)40-29)15-24(16-23)39-22-6-4-20(5-7-22)28(36)33-9-3-10-33\/h4-7,14-16,19,34H,3,8-13,17-18H2,1-2H3,(H,30,31,35)\/t19-\/m0\/s1", "inchi-key": "LSAALAJERHIXPX-IBGZPJMESA-N", "molecularformula": "C29H34N4O6S", "molecularweight": "566.67", "heavyatoms": "40", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.41", "rotatablebonds": "13", "h-bondacceptors": "8", "h-bonddonors": "2", "molarrefractivity": "159.56", "tpsa": "141.7", "ilogp": "4.49", "xlogp3": "2.76", "wlogp": "2.69", "mlogp": "1.32", "silicos-it_logp": "4.59", "consensus_logp": "3.17", "esol_logs": "-4.55", "esol_solubility_mg": "0.016", "esol_solubility_mol": "0.0000283", "esol_class": "Moderately soluble", "ali_logs": "-5.39", "ali_solubility_mg": "0.0023", "ali_solubility_mol": "0.00000406", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.04", "silicos-it_solubility_mg": "0.0000523", "silicos-it_solubility_mol": "9.23E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.8", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.94", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "13.889", "SASA": "946.28", "FOSA": "554.49", "FISA": "155.53", "PISA": "193.09", "WPSA": "43.161", "volume": "1734.42", "donorHB": "2", "accptHB": "12.65", "dip_2_V": "0.111213", "ACxDN_5_SA": "0.0189054", "glob": "0.737761", "QPpolrz": "56.755", "QPlogPC16": "18.053", "QPlogPoct": "30.029", "QPlogPw": "16.905", "QPlogPo_w": "3.476", "QPlogS": "-5.464", "CIQPlogS": "-5.424", "QPlogHERG": "-7.422", "QPPCaco": "82.769", "QPlogBB": "-1.621", "QPPMDCK": "63.828", "QPlogKp": "-4.52", "IP_eV": "9.104", "EA_eV": "0.97", "metab": "7", "QPlogKhsa": "0.168", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "68.667", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "4", "in56": "21", "noncon": "6", "Jm": "5.86922E-0" }, { "gkdb_id": "GKA50-79", "pdb_name": "GKA50-79", "ec50_2.5": "", "ec50_5": "0.29\u00b10.1", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1288", "pubchem_id": "145965347", "chembl_id": "CHEMBL4213613", "zinc_id": "", "bindingdb id": "BDBM50456892", "iupac name": "3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(5-pyridin-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide", "smiles": "COC[C@@H](Oc1cc(Oc2ccc(cc2)C(=O)N2CCC2)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)c1ccccn1)C", "inchi": "InChI=1S\/C32H33N5O5S\/c1-21(20-40-2)41-25-16-23(17-26(18-25)42-24-9-7-22(8-10-24)31(39)36-13-5-14-36)30(38)35-32-34-27-11-15-37(19-28(27)43-32)29-6-3-4-12-33-29\/h3-4,6-10,12,16-18,21H,5,11,13-15,19-20H2,1-2H3,(H,34,35,38)\/t21-\/m0\/s1", "inchi-key": "VLZGQZMNYQBDLX-NRFANRHFSA-N", "molecularformula": "C32H33N5O5S", "molecularweight": "599.7", "heavyatoms": "43", "aromaticheavyatoms": "23", "stereocentres": "1", "fractioncsp3": "0.31", "rotatablebonds": "12", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "171.62", "tpsa": "134.3", "ilogp": "4.24", "xlogp3": "4.48", "wlogp": "4.3", "mlogp": "2.35", "silicos-it_logp": "5.23", "consensus_logp": "4.12", "esol_logs": "-5.98", "esol_solubility_mg": "0.000622", "esol_solubility_mol": "0.00000104", "esol_class": "Moderately soluble", "ali_logs": "-7.02", "ali_solubility_mg": "0.0000571", "ali_solubility_mol": "9.51E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.9", "silicos-it_solubility_mg": "0.000000752", "silicos-it_solubility_mol": "1.25E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.78", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "5.04", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.467", "SASA": "1001.39", "FOSA": "462.79", "FISA": "114.57", "PISA": "377.60", "WPSA": "46.417", "volume": "1843.89", "donorHB": "1", "accptHB": "10.45", "dip_2_V": "0.030240", "ACxDN_5_SA": "0.0104355", "glob": "0.726193", "QPpolrz": "64.824", "QPlogPC16": "20.029", "QPlogPoct": "29.278", "QPlogPw": "15.045", "QPlogPo_w": "6.225", "QPlogS": "-8.938", "CIQPlogS": "-8.413", "QPlogHERG": "-7.763", "QPPCaco": "811.732", "QPlogBB": "-1.374", "QPPMDCK": "709.098", "QPlogKp": "-1.341", "IP_eV": "8.882", "EA_eV": "0.723", "metab": "6", "QPlogKhsa": "1.019", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "89.55", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "4", "in56": "27", "noncon": "6", "Jm": "3.15774E-0" }, { "gkdb_id": "GKA50-80", "pdb_name": "GKA50-80", "ec50_2.5": "", "ec50_5": "0.17\u00b10.07", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1289", "pubchem_id": "145967041", "chembl_id": "CHEMBL4208677", "zinc_id": "", "bindingdb id": "BDBM50456887", "iupac name": "3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(5-pyrimidin-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide", "smiles": "COC[C@@H](Oc1cc(Oc2ccc(cc2)C(=O)N2CCC2)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)c1ncccn1)C", "inchi": "InChI=1S\/C31H32N6O5S\/c1-20(19-40-2)41-24-15-22(16-25(17-24)42-23-7-5-21(6-8-23)29(39)36-12-4-13-36)28(38)35-31-34-26-9-14-37(18-27(26)43-31)30-32-10-3-11-33-30\/h3,5-8,10-11,15-17,20H,4,9,12-14,18-19H2,1-2H3,(H,34,35,38)\/t20-\/m0\/s1", "inchi-key": "ADLPFMQUJGWTHL-FQEVSTJZSA-N", "molecularformula": "C31H32N6O5S", "molecularweight": "600.69", "heavyatoms": "43", "aromaticheavyatoms": "23", "stereocentres": "1", "fractioncsp3": "0.32", "rotatablebonds": "12", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "169.42", "tpsa": "147.2", "ilogp": "4.37", "xlogp3": "3.83", "wlogp": "3.7", "mlogp": "1.8", "silicos-it_logp": "4.66", "consensus_logp": "3.67", "esol_logs": "-5.58", "esol_solubility_mg": "0.00158", "esol_solubility_mol": "0.00000262", "esol_class": "Moderately soluble", "ali_logs": "-6.62", "ali_solubility_mg": "0.000145", "ali_solubility_mol": "0.000000241", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.53", "silicos-it_solubility_mg": "0.00000178", "silicos-it_solubility_mol": "2.96E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.24", "lipinski_violations": "2", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.98", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "Yes", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.445", "SASA": "994.254", "FOSA": "467.80", "FISA": "135.33", "PISA": "344.31", "WPSA": "46.805", "volume": "1815.29", "donorHB": "1", "accptHB": "11.45", "dip_2_V": "0.010883", "ACxDN_5_SA": "0.0115162", "glob": "0.723823", "QPpolrz": "63.361", "QPlogPC16": "19.714", "QPlogPoct": "29.065", "QPlogPw": "15.928", "QPlogPo_w": "5.418", "QPlogS": "-8.389", "CIQPlogS": "-8.01", "QPlogHERG": "-7.643", "QPPCaco": "515.878", "QPlogBB": "-1.646", "QPPMDCK": "436.559", "QPlogKp": "-1.841", "IP_eV": "8.959", "EA_eV": "0.839", "metab": "7", "QPlogKhsa": "0.715", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "68.343", "SAfluorine": "0", "SAamideO": "0", "NandO": "11", "RuleOfThree": "2", "in34": "4", "in56": "27", "noncon": "6", "Jm": "3.54265E-0" }, { "gkdb_id": "GKA50-81", "pdb_name": "GKA50-81", "ec50_2.5": "", "ec50_5": "0.49\u00b10.15", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1290", "pubchem_id": "145964031", "chembl_id": "CHEMBL4209218", "zinc_id": "", "bindingdb id": "BDBM50456901", "iupac name": "3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(5-pyrimidin-4-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide", "smiles": "COC[C@@H](Oc1cc(Oc2ccc(cc2)C(=O)N2CCC2)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)c1ccncn1)C", "inchi": "InChI=1S\/C31H32N6O5S\/c1-20(18-40-2)41-24-14-22(15-25(16-24)42-23-6-4-21(5-7-23)30(39)36-11-3-12-36)29(38)35-31-34-26-9-13-37(17-27(26)43-31)28-8-10-32-19-33-28\/h4-8,10,14-16,19-20H,3,9,11-13,17-18H2,1-2H3,(H,34,35,38)\/t20-\/m0\/s1", "inchi-key": "DNDQVXMSSKYUTJ-FQEVSTJZSA-N", "molecularformula": "C31H32N6O5S", "molecularweight": "600.69", "heavyatoms": "43", "aromaticheavyatoms": "23", "stereocentres": "1", "fractioncsp3": "0.32", "rotatablebonds": "12", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "169.42", "tpsa": "147.2", "ilogp": "4.14", "xlogp3": "3.83", "wlogp": "3.7", "mlogp": "1.8", "silicos-it_logp": "4.66", "consensus_logp": "3.62", "esol_logs": "-5.58", "esol_solubility_mg": "0.00158", "esol_solubility_mol": "0.00000262", "esol_class": "Moderately soluble", "ali_logs": "-6.62", "ali_solubility_mg": "0.000145", "ali_solubility_mol": "0.000000241", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.53", "silicos-it_solubility_mg": "0.00000178", "silicos-it_solubility_mol": "2.96E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.24", "lipinski_violations": "2", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.99", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "Yes", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.772", "SASA": "994.963", "FOSA": "462.80", "FISA": "143.71", "PISA": "342.02", "WPSA": "46.417", "volume": "1831.38", "donorHB": "1", "accptHB": "11.95", "dip_2_V": "0.042011", "ACxDN_5_SA": "0.0120105", "glob": "0.727575", "QPpolrz": "63.983", "QPlogPC16": "19.848", "QPlogPoct": "30.046", "QPlogPw": "16.463", "QPlogPo_w": "5.239", "QPlogS": "-8.188", "CIQPlogS": "-7.799", "QPlogHERG": "-7.571", "QPPCaco": "429.579", "QPlogBB": "-1.735", "QPPMDCK": "356.437", "QPlogKp": "-2.003", "IP_eV": "8.992", "EA_eV": "0.833", "metab": "7", "QPlogKhsa": "0.65", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "65.874", "SAfluorine": "0", "SAamideO": "0", "NandO": "11", "RuleOfThree": "2", "in34": "4", "in56": "27", "noncon": "6", "Jm": "3.8672E-05" }, { "gkdb_id": "GKA50-82", "pdb_name": "GKA50-82", "ec50_2.5": "", "ec50_5": "0.3\u00b10.1", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1291", "pubchem_id": "145978500", "chembl_id": "CHEMBL4204346", "zinc_id": "", "bindingdb id": "BDBM50456888", "iupac name": "3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-[5-(2-oxo-1H-pyridin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzamide", "smiles": "COC[C@@H](Oc1cc(Oc2ccc(cc2)C(=O)N2CCC2)cc(c1)C(=O)Nc1nc2c(s1)CN(CC2)c1cc[nH]c(=O)c1)C", "inchi": "InChI=1S\/C32H33N5O6S\/c1-20(19-41-2)42-25-14-22(15-26(17-25)43-24-6-4-21(5-7-24)31(40)36-11-3-12-36)30(39)35-32-34-27-9-13-37(18-28(27)44-32)23-8-10-33-29(38)16-23\/h4-8,10,14-17,20H,3,9,11-13,18-19H2,1-2H3,(H,33,38)(H,34,35,39)\/t20-\/m0\/s1", "inchi-key": "MBSIWFNHCVDLSN-FQEVSTJZSA-N", "molecularformula": "C32H33N5O6S", "molecularweight": "615.7", "heavyatoms": "44", "aromaticheavyatoms": "23", "stereocentres": "1", "fractioncsp3": "0.31", "rotatablebonds": "12", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "174.45", "tpsa": "154.3", "ilogp": "4.44", "xlogp3": "3.22", "wlogp": "3.59", "mlogp": "1.92", "silicos-it_logp": "5.38", "consensus_logp": "3.71", "esol_logs": "-5.28", "esol_solubility_mg": "0.00323", "esol_solubility_mol": "0.00000524", "esol_class": "Moderately soluble", "ali_logs": "-6.13", "ali_solubility_mg": "0.000453", "ali_solubility_mol": "0.000000735", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.79", "silicos-it_solubility_mg": "0.000001", "silicos-it_solubility_mol": "1.63E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.77", "lipinski_violations": "2", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "2", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "5.07", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.553", "SASA": "993.035", "FOSA": "464.21", "FISA": "208.61", "PISA": "286.52", "WPSA": "33.68", "volume": "1829.73", "donorHB": "2", "accptHB": "12.45", "dip_2_V": "0.016855", "ACxDN_5_SA": "0.0177305", "glob": "0.728549", "QPpolrz": "63.387", "QPlogPC16": "20.022", "QPlogPoct": "31.392", "QPlogPw": "18.475", "QPlogPo_w": "4.376", "QPlogS": "-8.004", "CIQPlogS": "-7.893", "QPlogHERG": "-7.291", "QPPCaco": "104.13", "QPlogBB": "-2.577", "QPPMDCK": "65.609", "QPlogKp": "-3.395", "IP_eV": "9.092", "EA_eV": "0.971", "metab": "6", "QPlogKhsa": "0.574", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "62.762", "SAfluorine": "0", "SAamideO": "0", "NandO": "11", "RuleOfThree": "1", "in34": "4", "in56": "27", "noncon": "6", "Jm": "2.4555E-06" }, { "gkdb_id": "GKA50-83", "pdb_name": "GKA50-83", "ec50_2.5": "", "ec50_5": "0.46\u00b10.19", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. (2017)", "doi": "doi:10.1016\/j.ejmech.2017.07.051", "indexval": "1292", "pubchem_id": "145975880", "chembl_id": "CHEMBL4205786", "zinc_id": "", "bindingdb id": "BDBM50456889", "iupac name": "tert-butyl 2-[[3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate", "smiles": "COC[C@@H](Oc1cc(Oc2ccc(cc2)C(=O)N2CCC2)cc(c1)C(=O)Nc1nc2c(s1)CCN(C2)C(=O)OC(C)(C)C)C", "inchi": "InChI=1S\/C32H38N4O7S\/c1-20(19-40-5)41-24-15-22(16-25(17-24)42-23-9-7-21(8-10-23)29(38)35-12-6-13-35)28(37)34-30-33-26-18-36(14-11-27(26)44-30)31(39)43-32(2,3)4\/h7-10,15-17,20H,6,11-14,18-19H2,1-5H3,(H,33,34,37)\/t20-\/m0\/s1", "inchi-key": "CFDATENPAYNOGA-FQEVSTJZSA-N", "molecularformula": "C32H38N4O7S", "molecularweight": "622.73", "heavyatoms": "44", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.44", "rotatablebonds": "14", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "174.53", "tpsa": "147.7", "ilogp": "5.34", "xlogp3": "4.29", "wlogp": "4.64", "mlogp": "2.27", "silicos-it_logp": "5.2", "consensus_logp": "4.35", "esol_logs": "-5.77", "esol_solubility_mg": "0.00107", "esol_solubility_mol": "0.00000172", "esol_class": "Moderately soluble", "ali_logs": "-7.11", "ali_solubility_mg": "0.0000488", "ali_solubility_mol": "7.83E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.63", "silicos-it_solubility_mg": "0.0000147", "silicos-it_solubility_mol": "2.37E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.05", "lipinski_violations": "2", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "5.3", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "3.314", "SASA": "990.511", "FOSA": "646.29", "FISA": "128.54", "PISA": "183.63", "WPSA": "32.039", "volume": "1850.42", "donorHB": "1", "accptHB": "11.45", "dip_2_V": "0.005936", "ACxDN_5_SA": "0.0115597", "glob": "0.735900", "QPpolrz": "62.59", "QPlogPC16": "18.577", "QPlogPoct": "28.42", "QPlogPw": "14.554", "QPlogPo_w": "5.452", "QPlogS": "-8.095", "CIQPlogS": "-8.102", "QPlogHERG": "-6.681", "QPPCaco": "598.272", "QPlogBB": "-1.603", "QPPMDCK": "425.315", "QPlogKp": "-2.186", "IP_eV": "9.205", "EA_eV": "0.989", "metab": "5", "QPlogKhsa": "0.777", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "69.692", "SAfluorine": "0", "SAamideO": "0", "NandO": "11", "RuleOfThree": "1", "in34": "4", "in56": "21", "noncon": "6", "Jm": "3.26417E-0" }, { "gkdb_id": "GKA50-84", "pdb_name": "GKA50-84", "ec50_2.5": "", "ec50_5": "6.08\u00b12.66", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "China Pharmaceutical University, Nanjing & Chinese Academy of Sciences, Shanghai (CHINA)", "primaryreference": "Wang, Z. et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. 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Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur. J. Med. Chem. 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R. et al. Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J. Med. Chem. 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(USA)", "primaryreference": "Xu, J. et al. Novel, highly potent systemic glucokinase activators for the treatment of Type 2 Diabetes Mellitus. Bioorganic Med. Chem. Lett. 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R. et al. Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J. Med. Chem. (2009)", "doi": "doi:10.1021\/jm900839k", "indexval": "98", "pubchem_id": "11706571", "chembl_id": "CHEMBL575529", "zinc_id": "ZINC000049708339", "bindingdb id": "", "iupac name": "2-[4-(cyclohexylsulfamoyl)phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide", "smiles": "COc1ccc2c(n1)sc(n2)NC(=O)C(c1ccc(cc1)S(=O)(=O)NC1CCCCC1)CC1CCCC1", "inchi": "InChI=1S\/C27H34N4O4S2\/c1-35-24-16-15-23-26(29-24)36-27(28-23)30-25(32)22(17-18-7-5-6-8-18)19-11-13-21(14-12-19)37(33,34)31-20-9-3-2-4-10-20\/h11-16,18,20,22,31H,2-10,17H2,1H3,(H,28,30,32)", "inchi-key": "COHVEEIHPAJPAS-UHFFFAOYSA-N", "molecularformula": "C27H34N4O4S2", "molecularweight": "542.71", "heavyatoms": "37", "aromaticheavyatoms": "15", "stereocentres": "1", "fractioncsp3": "0.52", "rotatablebonds": "10", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "147.25", "tpsa": "146.9", "ilogp": "3.68", "xlogp3": "6.42", "wlogp": "6.5", "mlogp": "2.98", "silicos-it_logp": "4.83", "consensus_logp": "4.88", "esol_logs": "-6.89", "esol_solubility_mg": "0.00007", "esol_solubility_mol": "0.000000129", "esol_class": "Poorly soluble", "ali_logs": "-9.3", "ali_solubility_mg": "0.000000273", "ali_solubility_mol": "5.03E-10", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.04", "silicos-it_solubility_mg": "0.00000497", "silicos-it_solubility_mol": "9.16E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.05", "lipinski_violations": "1", "ghose_violations": "4", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.66", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "Yes", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.674", "SASA": "866.73", "FOSA": "490.01", "FISA": "146.91", "PISA": "178.80", "WPSA": "51.001", "volume": "1609.23", "donorHB": "2", "accptHB": "9.5", "dip_2_V": "0.020004", "ACxDN_5_SA": "0.0155008", "glob": "0.766232", "QPpolrz": "54.176", "QPlogPC16": "16.498", "QPlogPoct": "26.407", "QPlogPw": "14.34", "QPlogPo_w": "4.642", "QPlogS": "-7.171", "CIQPlogS": "-7.233", "QPlogHERG": "-6.167", "QPPCaco": "400.587", "QPlogBB": "-1.522", "QPPMDCK": "350.185", "QPlogKp": "-2.733", "IP_eV": "9.23", "EA_eV": "1.168", "metab": "3", "QPlogKhsa": "0.669", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "87.752", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "26", "noncon": "11", "Jm": "6.76781E-0" }, { "gkdb_id": "GKA5-14i", "pdb_name": "GKA5-14i", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "\u03b1Ka(nM)= 305", "type": "GKA: Part of a hepatoselective lead optimization effort (see reference)", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Novartis (USA) & Torrent research centre (India)", "primaryreference": "Bebernitz, G. R. et al. Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J. Med. Chem. 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R. et al. Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J. Med. Chem. 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R. et al. Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J. Med. Chem. 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R. et al. Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J. Med. Chem. 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R. et al. Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J. Med. Chem. 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R. et al. Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J. Med. Chem. 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R. et al. Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J. Med. Chem. 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R. et al. Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J. Med. Chem. 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(USA)", "primaryreference": "Xu, J. et al. Novel, highly potent systemic glucokinase activators for the treatment of Type 2 Diabetes Mellitus. Bioorganic Med. Chem. Lett. 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R. et al. Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J. Med. Chem. 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R. et al. Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J. Med. Chem. 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R. et al. Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J. Med. Chem. 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R. et al. Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J. Med. Chem. 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R. et al. Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J. Med. Chem. 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R. et al. Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J. Med. Chem. 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R. et al. Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J. Med. Chem. 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(2017)", "doi": "doi:10.1016\/j.bmcl.2016.10.085", "indexval": "1307", "pubchem_id": "137632657", "chembl_id": "CHEMBL4067037", "zinc_id": "ZINC001772637276", "bindingdb id": "", "iupac name": "ethyl 4-[[6-(1-methyl-5-oxopyrrolidin-2-yl)-2-[5-(trifluoromethyl)pyridin-2-yl]-1H-indol-5-yl]oxy]benzoate", "smiles": "CCOC(=O)c1ccc(cc1)Oc1cc2cc([nH]c2cc1C1CCC(=O)N1C)c1ccc(cn1)C(F)(F)F", "inchi": "InChI=1S\/C28H24F3N3O4\/c1-3-37-27(36)16-4-7-19(8-5-16)38-25-13-17-12-23(21-9-6-18(15-32-21)28(29,30)31)33-22(17)14-20(25)24-10-11-26(35)34(24)2\/h4-9,12-15,24,33H,3,10-11H2,1-2H3", "inchi-key": "KREWZPNDWZMRLX-UHFFFAOYSA-N", "molecularformula": "C28H24F3N3O4", "molecularweight": "523.5", "heavyatoms": "38", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.25", "rotatablebonds": "8", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "138.23", "tpsa": "84.52", "ilogp": "4.02", "xlogp3": "4.7", "wlogp": "6.96", "mlogp": "3.04", "silicos-it_logp": "6.12", "consensus_logp": "4.97", "esol_logs": "-5.93", "esol_solubility_mg": "0.000618", "esol_solubility_mol": "0.00000118", "esol_class": "Moderately soluble", "ali_logs": "-6.2", "ali_solubility_mg": "0.000328", "ali_solubility_mol": "0.000000626", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.34", "silicos-it_solubility_mg": "0.00000024", "silicos-it_solubility_mol": "4.59E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.16", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "Yes", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "1", "CNS": "-2", "dipole": "2.971", "SASA": "827.411", "FOSA": "301.21", "FISA": "147.84", "PISA": "261.99", "WPSA": "116.36", "volume": "1493.10", "donorHB": "1", "accptHB": "7.5", "dip_2_V": "0.005912", "ACxDN_5_SA": "0.0090644", "glob": "0.763549", "QPpolrz": "53.534", "QPlogPC16": "14.697", "QPlogPoct": "24.031", "QPlogPw": "15.364", "QPlogPo_w": "4.588", "QPlogS": "-7.053", "CIQPlogS": "-7.601", "QPlogHERG": "-5.233", "QPPCaco": "193.515", "QPlogBB": "-1.083", "QPPMDCK": "781.221", "QPlogKp": "-2.937", "IP_eV": "8.809", "EA_eV": "1.404", "metab": "4", "QPlogKhsa": "0.663", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "81.777", "SAfluorine": "116.361", "SAamideO": "38.585", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "26", "noncon": "3", "Jm": "5.3615E-05" }, { "gkdb_id": "GKA51-9", "pdb_name": "GKA51-9", "ec50_2.5": "0.024", "ec50_5": "", "ec50_10": "0.0096", "ec50_15": "", "othermodulationparameters": "Maximal activation of GK @ 2.5mM of Glc= 683% & @ 10nM of Glc= 179%", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "Merck & Co. (USA)", "primaryreference": "Xu, J. et al. Novel, highly potent systemic glucokinase activators for the treatment of Type 2 Diabetes Mellitus. Bioorganic Med. Chem. Lett. (2017)", "doi": "doi:10.1016\/j.bmcl.2016.10.085", "indexval": "1308", "pubchem_id": "137655205", "chembl_id": "CHEMBL4094511", "zinc_id": "ZINC001772655382", "bindingdb id": "", "iupac name": "4-[[6-(1-methyl-5-oxopyrrolidin-2-yl)-2-[5-(trifluoromethyl)pyridin-2-yl]-1H-indol-5-yl]oxy]benzoic acid", "smiles": "OC(=O)c1ccc(cc1)Oc1cc2cc([nH]c2cc1C1CCC(=O)N1C)c1ccc(cn1)C(F)(F)F", "inchi": "InChI=1S\/C26H20F3N3O4\/c1-32-22(8-9-24(32)33)18-12-20-15(11-23(18)36-17-5-2-14(3-6-17)25(34)35)10-21(31-20)19-7-4-16(13-30-19)26(27,28)29\/h2-7,10-13,22,31H,8-9H2,1H3,(H,34,35)", "inchi-key": "WHOGBCDXUIDCPY-UHFFFAOYSA-N", "molecularformula": "C26H20F3N3O4", "molecularweight": "495.45", "heavyatoms": "36", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.19", "rotatablebonds": "6", "h-bondacceptors": "8", "h-bonddonors": "2", "molarrefractivity": "129.1", "tpsa": "95.52", "ilogp": "2.94", "xlogp3": "4.01", "wlogp": "6.48", "mlogp": "2.64", "silicos-it_logp": "5.16", "consensus_logp": "4.25", "esol_logs": "-5.47", "esol_solubility_mg": "0.00166", "esol_solubility_mol": "0.00000336", "esol_class": "Moderately soluble", "ali_logs": "-5.72", "ali_solubility_mg": "0.000948", "ali_solubility_mol": "0.00000191", "ali_class": "Moderately soluble", "silicos-it_logsw": "-8.26", "silicos-it_solubility_mg": "0.0000027", "silicos-it_solubility_mol": "5.46E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.48", "lipinski_violations": "0", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.56", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.74", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "Yes", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "1", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "3.836", "SASA": "741.508", "FOSA": "150.46", "FISA": "204.92", "PISA": "269.75", "WPSA": "116.36", "volume": "1348.31", "donorHB": "2", "accptHB": "7.5", "dip_2_V": "0.010913", "ACxDN_5_SA": "0.0143041", "glob": "0.795995", "QPpolrz": "48.455", "QPlogPC16": "13.85", "QPlogPoct": "24.219", "QPlogPw": "17.284", "QPlogPo_w": "3.705", "QPlogS": "-5.71", "CIQPlogS": "-6.972", "QPlogHERG": "-2.938", "QPPCaco": "14.094", "QPlogBB": "-1.488", "QPPMDCK": "58.548", "QPlogKp": "-4.058", "IP_eV": "8.882", "EA_eV": "1.442", "metab": "4", "QPlogKhsa": "0.167", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "69.206", "SAfluorine": "116.361", "SAamideO": "38.585", "NandO": "8", "RuleOfThree": "2", "in34": "0", "in56": "26", "noncon": "3", "Jm": "8.46649E-0" }, { "gkdb_id": "GKA52-1", "pdb_name": "GKA52-1", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.732", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "Sri Venkateswara University (Tirupati, INDIA)", "primaryreference": "Yellapu, N. K., Kilaru, R. B., Chamarthi, N., PVGK, S. & Matcha, B. Structure based design, synthesis and biological evaluation of amino phosphonate derivatives as human glucokinase activators. Comput. Biol. Chem. (2017)", "doi": "doi:10.1016\/j.compbiolchem.2017.02.011", "indexval": "1309", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "Diethyl (3-(benzyloxy) pyridin-2-ylamino) (4-fluorophenyl) methylphosphonate", "smiles": "CCOP(=O)(C(Nc1ccc(cc1)F)CNc1ncccc1OCc1ccccc1)OCC", "inchi": "InChI=1S\/C24H29FN3O4P\/c1-3-31-33(29,32-4-2)23(28-21-14-12-20(25)13-15-21)17-27-24-22(11-8-16-26-24)30-18-19-9-6-5-7-10-19\/h5-16,23,28H,3-4,17-18H2,1-2H3,(H,26,27)", "inchi-key": "FNHKLJCEXTWSPH-UHFFFAOYSA-N", "molecularformula": "C24H29FN3O4P", "molecularweight": "473.48", "heavyatoms": "33", "aromaticheavyatoms": "18", "stereocentres": "", "fractioncsp3": "0.29", "rotatablebonds": "13", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "128.17", "tpsa": "91.52", "ilogp": "3.62", "xlogp3": "5.11", "wlogp": "5.8", "mlogp": "2.66", "silicos-it_logp": "3.71", "consensus_logp": "4.18", "esol_logs": "-5.54", "esol_solubility_mg": "0.00136", "esol_solubility_mol": "0.00000288", "esol_class": "Moderately soluble", "ali_logs": "-6.78", "ali_solubility_mg": "0.0000793", "ali_solubility_mol": "0.000000168", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.97", "silicos-it_solubility_mg": "0.000000503", "silicos-it_solubility_mol": "1.06E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.56", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "1", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.7", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "Yes", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "2", "CNS": "0", "dipole": "6.839", "SASA": "819.199", "FOSA": "281.93", "FISA": "39.295", "PISA": "451.08", "WPSA": "46.89", "volume": "1493.74", "donorHB": "1", "accptHB": "7.25", "dip_2_V": "0.031312", "ACxDN_5_SA": "0.0088501", "glob": "0.771424", "QPpolrz": "49.586", "QPlogPC16": "15.666", "QPlogPoct": "22.026", "QPlogPw": "10.781", "QPlogPo_w": "6.037", "QPlogS": "-6.516", "CIQPlogS": "-7.014", "QPlogHERG": "-7.382", "QPPCaco": "4200.17", "QPlogBB": "-0.545", "QPPMDCK": "4215.9", "QPlogKp": "0.593", "IP_eV": "8.037", "EA_eV": "0.173", "metab": "6", "QPlogKhsa": "0.662", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "46.795", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.56596268" }, { "gkdb_id": "GKA52-10", "pdb_name": "GKA52-10", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.618", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "Sri Venkateswara University (Tirupati, INDIA)", "primaryreference": "Yellapu, N. K., Kilaru, R. B., Chamarthi, N., PVGK, S. & Matcha, B. Structure based design, synthesis and biological evaluation of amino phosphonate derivatives as human glucokinase activators. Comput. Biol. Chem. (2017)", "doi": "doi:10.1016\/j.compbiolchem.2017.02.011", "indexval": "1318", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "3-(((Diethoxyphosphoryl) (4-fluorophenyl) methylamino) methyl)-5-methylhexanoic acid", "smiles": "CCOP(=O)(C(Nc1ccc(cc1)F)CNCC(CC(=O)O)CC(C)C)OCC", "inchi": "InChI=1S\/C20H34FN2O5P\/c1-5-27-29(26,28-6-2)19(23-18-9-7-17(21)8-10-18)14-22-13-16(11-15(3)4)12-20(24)25\/h7-10,15-16,19,22-23H,5-6,11-14H2,1-4H3,(H,24,25)", "inchi-key": "RCWIYKDMPGKNOC-UHFFFAOYSA-N", "molecularformula": "C20H34FN2O5P", "molecularweight": "432.47", "heavyatoms": "29", "aromaticheavyatoms": "6", "stereocentres": "", "fractioncsp3": "0.65", "rotatablebonds": "15", "h-bondacceptors": "7", "h-bonddonors": "3", "molarrefractivity": "113.6", "tpsa": "106.7", "ilogp": "3.31", "xlogp3": "0.88", "wlogp": "4.79", "mlogp": "2.45", "silicos-it_logp": "3.02", "consensus_logp": "2.89", "esol_logs": "-2.24", "esol_solubility_mg": "2.5", "esol_solubility_mol": "0.00577", "esol_class": "Soluble", "ali_logs": "-2.71", "ali_solubility_mg": "0.853", "ali_solubility_mol": "0.00197", "ali_class": "Soluble", "silicos-it_logsw": "-5.67", "silicos-it_solubility_mg": "0.000929", "silicos-it_solubility_mol": "0.00000215", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.31", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "4.79", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "Yes", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "1", "amide": "0", "rtvFG": "2", "CNS": "-2", "dipole": "3.648", "SASA": "764.041", "FOSA": "444.22", "FISA": "125.71", "PISA": "147.30", "WPSA": "46.795", "volume": "1387.52", "donorHB": "2", "accptHB": "8.5", "dip_2_V": "0.009591", "ACxDN_5_SA": "0.0157332", "glob": "0.787426", "QPpolrz": "41.15", "QPlogPC16": "13.28", "QPlogPoct": "20.817", "QPlogPw": "11.424", "QPlogPo_w": "1.902", "QPlogS": "-4.222", "CIQPlogS": "-3.896", "QPlogHERG": "-4.593", "QPPCaco": "40.199", "QPlogBB": "-1.179", "QPPMDCK": "38.935", "QPlogKp": "-3.94", "IP_eV": "8.349", "EA_eV": "0.216", "metab": "4", "QPlogKhsa": "-0.113", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "66.792", "SAfluorine": "46.795", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "6", "noncon": "0", "Jm": "0.00297979" }, { "gkdb_id": "GKA52-11", "pdb_name": "GKA52-11", "ec50_2.5": "", "ec50_5": "", "ec50_10": "1.741", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "Sri Venkateswara University (Tirupati, INDIA)", "primaryreference": "Yellapu, N. K., Kilaru, R. B., Chamarthi, N., PVGK, S. & Matcha, B. Structure based design, synthesis and biological evaluation of amino phosphonate derivatives as human glucokinase activators. Comput. Biol. Chem. (2017)", "doi": "doi:10.1016\/j.compbiolchem.2017.02.011", "indexval": "1319", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "Ethyl 2-(4-((diethoxyphosphoryl) (1-phenylethylamino) methyl)-3-hydroxyphenyl)-4-methylthiazole-5-carboxylate", "smiles": "CCOP(=O)(C(Nc1cc(ccc1O)c1nc(c(s1)C(=O)OCC)C)CNC(c1ccccc1)C)OCC", "inchi": "InChI=1S\/C27H36N3O6PS\/c1-6-34-27(32)25-19(5)29-26(38-25)21-14-15-23(31)22(16-21)30-24(37(33,35-7-2)36-8-3)17-28-18(4)20-12-10-9-11-13-20\/h9-16,18,24,28,30-31H,6-8,17H2,1-5H3", "inchi-key": "AYWWPGHVTDBFJG-UHFFFAOYSA-N", "molecularformula": "C27H36N3O6PS", "molecularweight": "561.63", "heavyatoms": "38", "aromaticheavyatoms": "17", "stereocentres": "", "fractioncsp3": "0.41", "rotatablebonds": "15", "h-bondacceptors": "8", "h-bonddonors": "3", "molarrefractivity": "151.7", "tpsa": "157.0", "ilogp": "4.22", "xlogp3": "4.81", "wlogp": "5.84", "mlogp": "1.97", "silicos-it_logp": "5.13", "consensus_logp": "4.39", "esol_logs": "-5.69", "esol_solubility_mg": "0.00114", "esol_solubility_mol": "0.00000203", "esol_class": "Moderately soluble", "ali_logs": "-7.84", "ali_solubility_mg": "0.0000081", "ali_solubility_mol": "1.44E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.45", "silicos-it_solubility_mg": "0.00000202", "silicos-it_solubility_mol": "3.59E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.31", "lipinski_violations": "1", "ghose_violations": "4", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "3", "synthetic_accessibility": "5.48", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "Yes", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "2", "CNS": "-2", "dipole": "5.271", "SASA": "959.979", "FOSA": "535.24", "FISA": "115.72", "PISA": "278.71", "WPSA": "30.3", "volume": "1749.75", "donorHB": "2", "accptHB": "10.75", "dip_2_V": "0.015877", "ACxDN_5_SA": "0.0158366", "glob": "0.731510", "QPpolrz": "57.543", "QPlogPC16": "18.508", "QPlogPoct": "27.781", "QPlogPw": "15.153", "QPlogPo_w": "4.692", "QPlogS": "-6.193", "CIQPlogS": "-6.237", "QPlogHERG": "-7.932", "QPPCaco": "197.418", "QPlogBB": "-1.249", "QPPMDCK": "138.871", "QPlogKp": "-3.389", "IP_eV": "8.053", "EA_eV": "1.377", "metab": "9", "QPlogKhsa": "0.545", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "82.543", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "2", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00014696" }, { "gkdb_id": "GKA52-12", "pdb_name": "GKA52-12", "ec50_2.5": "", "ec50_5": "", "ec50_10": "1.741", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "Sri Venkateswara University (Tirupati, INDIA)", "primaryreference": "Yellapu, N. K., Kilaru, R. B., Chamarthi, N., PVGK, S. & Matcha, B. Structure based design, synthesis and biological evaluation of amino phosphonate derivatives as human glucokinase activators. Comput. Biol. Chem. (2017)", "doi": "doi:10.1016\/j.compbiolchem.2017.02.011", "indexval": "1320", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "Ethyl 2-(3-((4-aminophenylsulfonamido) (diethoxyphosphoryl) methyl)-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate", "smiles": "CCOP(=O)(C(Nc1cc(ccc1O)c1nc(c(s1)C(=O)OCC)C)CNc1ccc(cc1)S(=O)(=O)N)OCC", "inchi": "InChI=1S\/C25H33N4O8PS2\/c1-5-35-25(31)23-16(4)28-24(39-23)17-8-13-21(30)20(14-17)29-22(38(32,36-6-2)37-7-3)15-27-18-9-11-19(12-10-18)40(26,33)34\/h8-14,22,27,29-30H,5-7,15H2,1-4H3,(H2,26,33,34)", "inchi-key": "NCLIMYSAWSPDPK-UHFFFAOYSA-N", "molecularformula": "C25H33N4O8PS2", "molecularweight": "612.66", "heavyatoms": "40", "aromaticheavyatoms": "17", "stereocentres": "", "fractioncsp3": "0.36", "rotatablebonds": "15", "h-bondacceptors": "10", "h-bonddonors": "4", "molarrefractivity": "154.62", "tpsa": "225.6", "ilogp": "3.56", "xlogp3": "4.14", "wlogp": "5.46", "mlogp": "0.21", "silicos-it_logp": "2.67", "consensus_logp": "3.21", "esol_logs": "-5.57", "esol_solubility_mg": "0.00164", "esol_solubility_mol": "0.00000268", "esol_class": "Moderately soluble", "ali_logs": "-8.58", "ali_solubility_mg": "0.00000159", "ali_solubility_mol": "2.60E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.51", "silicos-it_solubility_mg": "0.000019", "silicos-it_solubility_mol": "0.000000031", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.1", "lipinski_violations": "2", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "2", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "3", "synthetic_accessibility": "5.28", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "Yes", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "2", "CNS": "-2", "dipole": "9.222", "SASA": "960.503", "FOSA": "434.18", "FISA": "263.03", "PISA": "242.23", "WPSA": "21.05", "volume": "1755.30", "donorHB": "4", "accptHB": "14.75", "dip_2_V": "0.048445", "ACxDN_5_SA": "0.0307131", "glob": "0.732657", "QPpolrz": "56.775", "QPlogPC16": "19.715", "QPlogPoct": "33.628", "QPlogPw": "22.553", "QPlogPo_w": "2.27", "QPlogS": "-5.809", "CIQPlogS": "-6.618", "QPlogHERG": "-7.013", "QPPCaco": "31.735", "QPlogBB": "-3.556", "QPPMDCK": "15.488", "QPlogKp": "-4.074", "IP_eV": "8.567", "EA_eV": "1.569", "metab": "8", "QPlogKhsa": "-0.276", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "41.193", "SAfluorine": "0", "SAamideO": "0", "NandO": "12", "RuleOfThree": "2", "in34": "0", "in56": "17", "noncon": "0", "Jm": "8.02359E-0" }, { "gkdb_id": "GKA52-13", "pdb_name": "GKA52-13", "ec50_2.5": "", "ec50_5": "", "ec50_10": "1.741", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "Sri Venkateswara University (Tirupati, INDIA)", "primaryreference": "Yellapu, N. K., Kilaru, R. B., Chamarthi, N., PVGK, S. & Matcha, B. Structure based design, synthesis and biological evaluation of amino phosphonate derivatives as human glucokinase activators. Comput. Biol. Chem. (2017)", "doi": "doi:10.1016\/j.compbiolchem.2017.02.011", "indexval": "1321", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "Ethyl 2-(3-((diethoxyphosphoryl) (4-(N-thiazol-2-ylsulfamoyl) phenylamino) methyl)-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate", "smiles": "CCOC(=O)c1sc(nc1C)c1ccc(c(c1)NC(P(=O)(OCC)OCC)CNc1ccc(cc1)S(=O)(=O)Nc1nccs1)O", "inchi": "InChI=1S\/C28H34N5O8PS3\/c1-5-39-27(35)25-18(4)31-26(44-25)19-8-13-23(34)22(16-19)32-24(42(36,40-6-2)41-7-3)17-30-20-9-11-21(12-10-20)45(37,38)33-28-29-14-15-43-28\/h8-16,24,30,32,34H,5-7,17H2,1-4H3,(H,29,33)", "inchi-key": "QCHIBIRYMNLEKO-UHFFFAOYSA-N", "molecularformula": "C28H34N5O8PS3", "molecularweight": "695.77", "heavyatoms": "45", "aromaticheavyatoms": "22", "stereocentres": "", "fractioncsp3": "0.32", "rotatablebonds": "17", "h-bondacceptors": "10", "h-bonddonors": "4", "molarrefractivity": "176.41", "tpsa": "252.7", "ilogp": "4.54", "xlogp3": "5.46", "wlogp": "6.88", "mlogp": "0.84", "silicos-it_logp": "4.25", "consensus_logp": "4.39", "esol_logs": "-6.83", "esol_solubility_mg": "0.000102", "esol_solubility_mol": "0.000000147", "esol_class": "Poorly soluble", "ali_logs": "-10.52", "ali_solubility_mg": "2.08E-08", "ali_solubility_mol": "2.99E-11", "ali_class": "Insoluble", "silicos-it_logsw": "-9.21", "silicos-it_solubility_mg": "0.000000424", "silicos-it_solubility_mol": "6.10E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.67", "lipinski_violations": "2", "ghose_violations": "4", "veber_violations": "2", "egan_violations": "2", "muegge_violations": "4", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "3", "synthetic_accessibility": "5.64", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "Yes", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "2", "CNS": "-2", "dipole": "9.429", "SASA": "1094.34", "FOSA": "454.95", "FISA": "215.38", "PISA": "351.84", "WPSA": "72.173", "volume": "1980.78", "donorHB": "3", "accptHB": "16.25", "dip_2_V": "0.044883", "ACxDN_5_SA": "0.0257192", "glob": "0.697001", "QPpolrz": "66.203", "QPlogPC16": "22.969", "QPlogPoct": "36.22", "QPlogPw": "23.107", "QPlogPo_w": "3.742", "QPlogS": "-7.523", "CIQPlogS": "-8.004", "QPlogHERG": "-8.113", "QPPCaco": "89.837", "QPlogBB": "-3.179", "QPPMDCK": "90.891", "QPlogKp": "-2.713", "IP_eV": "8.463", "EA_eV": "1.431", "metab": "9", "QPlogKhsa": "-0.097", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "57.901", "SAfluorine": "0", "SAamideO": "0", "NandO": "13", "RuleOfThree": "2", "in34": "0", "in56": "22", "noncon": "0", "Jm": "4.04202E-0" }, { "gkdb_id": "GKA52-14", "pdb_name": "GKA52-14", "ec50_2.5": "", "ec50_5": "", "ec50_10": "1.546", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "Sri Venkateswara University (Tirupati, INDIA)", "primaryreference": "Yellapu, N. K., Kilaru, R. B., Chamarthi, N., PVGK, S. & Matcha, B. Structure based design, synthesis and biological evaluation of amino phosphonate derivatives as human glucokinase activators. Comput. Biol. Chem. (2017)", "doi": "doi:10.1016\/j.compbiolchem.2017.02.011", "indexval": "1322", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "Ethyl 2-(3-((diethoxyphosphoryl) (1-(3, 4-dihydroxy-5-(hydroxymethyl) tetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyrimidin-4-ylamino)methyl)-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate", "smiles": "CCOC(=O)c1sc(nc1C)c1ccc(c(c1)NC(P(=O)(OCC)OCC)CNc1ccn(c(=O)n1)C1OC(C(C1O)O)CO)O", "inchi": "InChI=1S\/C28H38N5O11PS\/c1-5-41-27(38)24-15(4)30-25(46-24)16-8-9-18(35)17(12-16)31-21(45(40,42-6-2)43-7-3)13-29-20-10-11-33(28(39)32-20)26-23(37)22(36)19(14-34)44-26\/h8-12,19,21-23,26,31,34-37H,5-7,13-14H2,1-4H3,(H,29,32,39)", "inchi-key": "YJONRUVVTHJAOD-UHFFFAOYSA-N", "molecularformula": "C28H38N5O11PS", "molecularweight": "683.67", "heavyatoms": "46", "aromaticheavyatoms": "17", "stereocentres": "", "fractioncsp3": "0.5", "rotatablebonds": "16", "h-bondacceptors": "13", "h-bonddonors": "6", "molarrefractivity": "168.63", "tpsa": "261.8", "ilogp": "4.05", "xlogp3": "1.44", "wlogp": "1.58", "mlogp": "-1.26", "silicos-it_logp": "1.06", "consensus_logp": "1.37", "esol_logs": "-4.2", "esol_solubility_mg": "0.0428", "esol_solubility_mol": "0.0000626", "esol_class": "Moderately soluble", "ali_logs": "-6.54", "ali_solubility_mg": "0.000195", "ali_solubility_mol": "0.000000285", "ali_class": "Poorly soluble", "silicos-it_logsw": "-4.79", "silicos-it_solubility_mg": "0.0112", "silicos-it_solubility_mol": "0.0000163", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-9.45", "lipinski_violations": "3", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "5", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "2", "synthetic_accessibility": "6.54", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "Yes", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "2", "CNS": "-2", "dipole": "3.62", "SASA": "1033.89", "FOSA": "543.67", "FISA": "285.00", "PISA": "175.61", "WPSA": "29.591", "volume": "1930.36", "donorHB": "5", "accptHB": "20.05", "dip_2_V": "0.006787", "ACxDN_5_SA": "0.0433635", "glob": "0.725185", "QPpolrz": "61.861", "QPlogPC16": "21.402", "QPlogPoct": "39.143", "QPlogPw": "28.673", "QPlogPo_w": "0.895", "QPlogS": "-4.999", "CIQPlogS": "-5.93", "QPlogHERG": "-6.816", "QPPCaco": "19.641", "QPlogBB": "-4.002", "QPPMDCK": "10.27", "QPlogKp": "-4.521", "IP_eV": "7.927", "EA_eV": "1.224", "metab": "11", "QPlogKhsa": "-0.906", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "16.453", "SAfluorine": "0", "SAamideO": "0", "NandO": "16", "RuleOfThree": "2", "in34": "0", "in56": "22", "noncon": "4", "Jm": "0.00020613" }, { "gkdb_id": "GKA52-15", "pdb_name": "GKA52-15", "ec50_2.5": "", "ec50_5": "", "ec50_10": "1.741", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "Sri Venkateswara University (Tirupati, INDIA)", "primaryreference": "Yellapu, N. K., Kilaru, R. B., Chamarthi, N., PVGK, S. & Matcha, B. Structure based design, synthesis and biological evaluation of amino phosphonate derivatives as human glucokinase activators. Comput. Biol. Chem. (2017)", "doi": "doi:10.1016\/j.compbiolchem.2017.02.011", "indexval": "1323", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "Ethyl 2-(3-((diethoxyphosphoryl) (isobutylamino) methyl)-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate", "smiles": "CCOP(=O)(C(Nc1cc(ccc1O)c1nc(c(s1)C(=O)OCC)C)CNCC(C)C)OCC", "inchi": "InChI=1S\/C23H36N3O6PS\/c1-7-30-23(28)21-16(6)25-22(34-21)17-10-11-19(27)18(12-17)26-20(14-24-13-15(4)5)33(29,31-8-2)32-9-3\/h10-12,15,20,24,26-27H,7-9,13-14H2,1-6H3", "inchi-key": "HMICXKULPQTXDP-UHFFFAOYSA-N", "molecularformula": "C23H36N3O6PS", "molecularweight": "513.59", "heavyatoms": "34", "aromaticheavyatoms": "11", "stereocentres": "", "fractioncsp3": "0.57", "rotatablebonds": "15", "h-bondacceptors": "8", "h-bonddonors": "3", "molarrefractivity": "136.83", "tpsa": "157.0", "ilogp": "4.62", "xlogp3": "4.24", "wlogp": "5.06", "mlogp": "1.37", "silicos-it_logp": "4.45", "consensus_logp": "3.95", "esol_logs": "-4.94", "esol_solubility_mg": "0.00583", "esol_solubility_mol": "0.0000114", "esol_class": "Moderately soluble", "ali_logs": "-7.25", "ali_solubility_mg": "0.0000289", "ali_solubility_mol": "5.63E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.78", "silicos-it_solubility_mg": "0.0000856", "silicos-it_solubility_mol": "0.000000167", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.42", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "3", "synthetic_accessibility": "5.13", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "Yes", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "2", "CNS": "-2", "dipole": "5.398", "SASA": "859.932", "FOSA": "620.13", "FISA": "104.40", "PISA": "105.23", "WPSA": "30.155", "volume": "1582.97", "donorHB": "2", "accptHB": "10.75", "dip_2_V": "0.018405", "ACxDN_5_SA": "0.0176791", "glob": "0.763867", "QPpolrz": "49.212", "QPlogPC16": "15.312", "QPlogPoct": "24.698", "QPlogPw": "13.655", "QPlogPo_w": "3.56", "QPlogS": "-4.481", "CIQPlogS": "-4.919", "QPlogHERG": "-6.581", "QPPCaco": "252.751", "QPlogBB": "-1.001", "QPPMDCK": "181.051", "QPlogKp": "-3.792", "IP_eV": "8.255", "EA_eV": "1.421", "metab": "7", "QPlogKhsa": "0.141", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "77.837", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "11", "noncon": "0", "Jm": "0.00274252" }, { "gkdb_id": "GKA52-16", "pdb_name": "GKA52-16", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.87", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "Sri Venkateswara University (Tirupati, INDIA)", "primaryreference": "Yellapu, N. K., Kilaru, R. B., Chamarthi, N., PVGK, S. & Matcha, B. Structure based design, synthesis and biological evaluation of amino phosphonate derivatives as human glucokinase activators. Comput. Biol. Chem. (2017)", "doi": "doi:10.1016\/j.compbiolchem.2017.02.011", "indexval": "1324", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "Diethyl (4-fluorophenyl) (6-methoxy-4-methylpyridin-3-ylamino) methylphosphonate", "smiles": "CCOP(=O)(C(Nc1ccc(cc1)F)CNc1cnc(cc1C)OC)OCC", "inchi": "InChI=1S\/C19H27FN3O4P\/c1-5-26-28(24,27-6-2)19(23-16-9-7-15(20)8-10-16)13-21-17-12-22-18(25-4)11-14(17)3\/h7-12,19,21,23H,5-6,13H2,1-4H3", "inchi-key": "MPWHXJNELLGREI-UHFFFAOYSA-N", "molecularformula": "C19H27FN3O4P", "molecularweight": "411.41", "heavyatoms": "28", "aromaticheavyatoms": "12", "stereocentres": "", "fractioncsp3": "0.42", "rotatablebonds": "11", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "108.65", "tpsa": "91.52", "ilogp": "3.74", "xlogp3": "3.98", "wlogp": "4.69", "mlogp": "1.8", "silicos-it_logp": "2.75", "consensus_logp": "3.39", "esol_logs": "-4.49", "esol_solubility_mg": "0.0133", "esol_solubility_mol": "0.0000324", "esol_class": "Moderately soluble", "ali_logs": "-5.6", "ali_solubility_mg": "0.00103", "ali_solubility_mol": "0.00000249", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.89", "silicos-it_solubility_mg": "0.0000532", "silicos-it_solubility_mol": "0.000000129", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.98", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "3", "synthetic_accessibility": "4.35", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "Yes", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "2", "CNS": "0", "dipole": "6.556", "SASA": "680.852", "FOSA": "380.23", "FISA": "41.759", "PISA": "212.06", "WPSA": "46.795", "volume": "1257.79", "donorHB": "1", "accptHB": "7", "dip_2_V": "0.034170", "ACxDN_5_SA": "0.0102812", "glob": "0.82766", "QPpolrz": "39.145", "QPlogPC16": "11.612", "QPlogPoct": "18.143", "QPlogPw": "9.034", "QPlogPo_w": "4.386", "QPlogS": "-4.493", "CIQPlogS": "-5.494", "QPlogHERG": "-5.332", "QPPCaco": "3980.16", "QPlogBB": "-0.391", "QPPMDCK": "3972.99", "QPlogKp": "-0.486", "IP_eV": "8.212", "EA_eV": "0.59", "metab": "7", "QPlogKhsa": "0.191", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "46.795", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "12", "noncon": "0", "Jm": "4.31391233" }, { "gkdb_id": "GKA52-17", "pdb_name": "GKA52-17", "ec50_2.5": "", "ec50_5": "", "ec50_10": "1.512", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "Sri Venkateswara University (Tirupati, INDIA)", "primaryreference": "Yellapu, N. K., Kilaru, R. B., Chamarthi, N., PVGK, S. & Matcha, B. Structure based design, synthesis and biological evaluation of amino phosphonate derivatives as human glucokinase activators. Comput. Biol. Chem. (2017)", "doi": "doi:10.1016\/j.compbiolchem.2017.02.011", "indexval": "1325", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "Diethyl (3-(benzyloxy) pyridin-2-ylamino) (4-hydroxyphenyl)methylphosphonate", "smiles": "CCOP(=O)(C(Nc1ccc(cc1)O)CNc1ncccc1OCc1ccccc1)OCC", "inchi": "InChI=1S\/C24H30N3O5P\/c1-3-31-33(29,32-4-2)23(27-20-12-14-21(28)15-13-20)17-26-24-22(11-8-16-25-24)30-18-19-9-6-5-7-10-19\/h5-16,23,27-28H,3-4,17-18H2,1-2H3,(H,25,26)", "inchi-key": "MXALWFILTMPDON-UHFFFAOYSA-N", "molecularformula": "C24H30N3O5P", "molecularweight": "471.49", "heavyatoms": "33", "aromaticheavyatoms": "18", "stereocentres": "", "fractioncsp3": "0.29", "rotatablebonds": "13", "h-bondacceptors": "6", "h-bonddonors": "3", "molarrefractivity": "130.24", "tpsa": "111.7", "ilogp": "3.35", "xlogp3": "4.65", "wlogp": "4.95", "mlogp": "1.76", "silicos-it_logp": "2.81", "consensus_logp": "3.51", "esol_logs": "-5.24", "esol_solubility_mg": "0.00272", "esol_solubility_mol": "0.00000578", "esol_class": "Moderately soluble", "ali_logs": "-6.72", "ali_solubility_mg": "0.0000892", "ali_solubility_mol": "0.000000189", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.12", "silicos-it_solubility_mg": "0.00000356", "silicos-it_solubility_mol": "7.55E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.87", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "1", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "3", "synthetic_accessibility": "4.75", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "Yes", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "2", "CNS": "-2", "dipole": "5.979", "SASA": "822.027", "FOSA": "282.02", "FISA": "93.16", "PISA": "446.75", "WPSA": "0.094", "volume": "1501.93", "donorHB": "2", "accptHB": "8", "dip_2_V": "0.023803", "ACxDN_5_SA": "0.0137632", "glob": "0.771578", "QPpolrz": "49.231", "QPlogPC16": "16.62", "QPlogPoct": "23.656", "QPlogPw": "13.091", "QPlogPo_w": "5.087", "QPlogS": "-5.9", "CIQPlogS": "-6.631", "QPlogHERG": "-7.359", "QPPCaco": "1295.57", "QPlogBB": "-1.323", "QPPMDCK": "655.279", "QPlogKp": "-0.319", "IP_eV": "7.747", "EA_eV": "0.072", "metab": "8", "QPlogKhsa": "0.471", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "2", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.28533866" }, { "gkdb_id": "GKA52-18", "pdb_name": "GKA52-18", "ec50_2.5": "", "ec50_5": "", "ec50_10": "1.741", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "Sri Venkateswara University (Tirupati, INDIA)", "primaryreference": "Yellapu, N. K., Kilaru, R. B., Chamarthi, N., PVGK, S. & Matcha, B. Structure based design, synthesis and biological evaluation of amino phosphonate derivatives as human glucokinase activators. Comput. Biol. Chem. (2017)", "doi": "doi:10.1016\/j.compbiolchem.2017.02.011", "indexval": "1326", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "Ethyl 2-(3-((diethoxyphosphoryl) (3, 4-dimethoxyphenethylamino) methyl)-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate", "smiles": "CCOP(=O)(C(Nc1cc(ccc1O)c1nc(c(s1)C(=O)OCC)C)CNCCc1ccc(c(c1)OC)OC)OCC", "inchi": "InChI=1S\/C29H40N3O8PS\/c1-7-38-29(34)27-19(4)31-28(42-27)21-11-12-23(33)22(17-21)32-26(41(35,39-8-2)40-9-3)18-30-15-14-20-10-13-24(36-5)25(16-20)37-6\/h10-13,16-17,26,30,32-33H,7-9,14-15,18H2,1-6H3", "inchi-key": "FJGFLSZEGZZGCX-UHFFFAOYSA-N", "molecularformula": "C29H40N3O8PS", "molecularweight": "621.68", "heavyatoms": "42", "aromaticheavyatoms": "17", "stereocentres": "", "fractioncsp3": "0.45", "rotatablebonds": "18", "h-bondacceptors": "10", "h-bonddonors": "3", "molarrefractivity": "164.69", "tpsa": "175.5", "ilogp": "4.94", "xlogp3": "4.81", "wlogp": "5.66", "mlogp": "1.1", "silicos-it_logp": "5.51", "consensus_logp": "4.4", "esol_logs": "-5.84", "esol_solubility_mg": "0.000906", "esol_solubility_mol": "0.00000146", "esol_class": "Moderately soluble", "ali_logs": "-8.23", "ali_solubility_mg": "0.00000367", "ali_solubility_mol": "5.91E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.99", "silicos-it_solubility_mg": "0.000000629", "silicos-it_solubility_mol": "1.01E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.68", "lipinski_violations": "2", "ghose_violations": "4", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "3", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "3", "synthetic_accessibility": "5.57", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "Yes", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "2", "CNS": "-2", "dipole": "3.884", "SASA": "1015.75", "FOSA": "669.29", "FISA": "128.59", "PISA": "187.70", "WPSA": "30.155", "volume": "1873.97", "donorHB": "2", "accptHB": "12.25", "dip_2_V": "0.008049", "ACxDN_5_SA": "0.0170554", "glob": "0.723690", "QPpolrz": "59.719", "QPlogPC16": "19.216", "QPlogPoct": "29.052", "QPlogPw": "15.571", "QPlogPo_w": "4.63", "QPlogS": "-6.098", "CIQPlogS": "-6.836", "QPlogHERG": "-7.624", "QPPCaco": "149.036", "QPlogBB": "-1.626", "QPPMDCK": "102.292", "QPlogKp": "-3.659", "IP_eV": "8.311", "EA_eV": "1.443", "metab": "10", "QPlogKhsa": "0.43", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "67.035", "SAfluorine": "0", "SAamideO": "0", "NandO": "11", "RuleOfThree": "2", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00010892" }, { "gkdb_id": "GKA52-19", "pdb_name": "GKA52-19", "ec50_2.5": "", "ec50_5": "", "ec50_10": "1.649", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "Sri Venkateswara University (Tirupati, INDIA)", "primaryreference": "Yellapu, N. K., Kilaru, R. B., Chamarthi, N., PVGK, S. & Matcha, B. Structure based design, synthesis and biological evaluation of amino phosphonate derivatives as human glucokinase activators. Comput. Biol. Chem. (2017)", "doi": "doi:10.1016\/j.compbiolchem.2017.02.011", "indexval": "1327", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "Diethyl (4-fluorophenyl) (isobutylamino) methylphosphonate", "smiles": "CCOP(=O)(C(Nc1ccc(cc1)F)CNCC(C)C)OCC", "inchi": "InChI=1S\/C16H28FN2O3P\/c1-5-21-23(20,22-6-2)16(12-18-11-13(3)4)19-15-9-7-14(17)8-10-15\/h7-10,13,16,18-19H,5-6,11-12H2,1-4H3", "inchi-key": "KCWFHJZLCGKOAO-UHFFFAOYSA-N", "molecularformula": "C16H28FN2O3P", "molecularweight": "346.38", "heavyatoms": "23", "aromaticheavyatoms": "6", "stereocentres": "", "fractioncsp3": "0.62", "rotatablebonds": "11", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "92.6", "tpsa": "69.4", "ilogp": "3.85", "xlogp3": "3.05", "wlogp": "4.3", "mlogp": "2.4", "silicos-it_logp": "2.54", "consensus_logp": "3.23", "esol_logs": "-3.38", "esol_solubility_mg": "0.146", "esol_solubility_mol": "0.000421", "esol_class": "Soluble", "ali_logs": "-4.17", "ali_solubility_mg": "0.0232", "ali_solubility_mol": "0.0000671", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.51", "silicos-it_solubility_mg": "0.00108", "silicos-it_solubility_mol": "0.00000311", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.25", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.27", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "Yes", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "2", "CNS": "1", "dipole": "5.2", "SASA": "681.235", "FOSA": "463.91", "FISA": "27.968", "PISA": "142.44", "WPSA": "46.903", "volume": "1189.41", "donorHB": "1", "accptHB": "6.5", "dip_2_V": "0.022735", "ACxDN_5_SA": "0.0095415", "glob": "0.796935", "QPpolrz": "35.744", "QPlogPC16": "10.417", "QPlogPoct": "16.196", "QPlogPw": "7.975", "QPlogPo_w": "3.638", "QPlogS": "-3.47", "CIQPlogS": "-2.98", "QPlogHERG": "-6.223", "QPPCaco": "1341.48", "QPlogBB": "0.121", "QPPMDCK": "1358.52", "QPlogKp": "-2.54", "IP_eV": "8.199", "EA_eV": "0.248", "metab": "3", "QPlogKhsa": "0.094", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "46.795", "SAamideO": "0", "NandO": "5", "RuleOfThree": "0", "in34": "0", "in56": "6", "noncon": "0", "Jm": "0.33916045" }, { "gkdb_id": "GKA52-2", "pdb_name": "GKA52-2", "ec50_2.5": "", "ec50_5": "", "ec50_10": "1.189", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "Sri Venkateswara University (Tirupati, INDIA)", "primaryreference": "Yellapu, N. K., Kilaru, R. B., Chamarthi, N., PVGK, S. & Matcha, B. Structure based design, synthesis and biological evaluation of amino phosphonate derivatives as human glucokinase activators. Comput. Biol. Chem. (2017)", "doi": "doi:10.1016\/j.compbiolchem.2017.02.011", "indexval": "1310", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "Ethyl 2-(3-((2-(1H-indol-3-yl) ethylamino) (diethoxyphosphoryl) methyl)-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate", "smiles": "CCOP(=O)(C(Nc1cc(ccc1O)c1nc(c(s1)C(=O)OCC)C)CNCCC1CNc2c1cccc2)OCC", "inchi": "InChI=1S\/C29H39N4O6PS\/c1-5-37-29(35)27-19(4)32-28(41-27)20-12-13-25(34)24(16-20)33-26(40(36,38-6-2)39-7-3)18-30-15-14-21-17-31-23-11-9-8-10-22(21)23\/h8-13,16,21,26,30-31,33-34H,5-7,14-15,17-18H2,1-4H3", "inchi-key": "CXQUFSLPXPRJGB-UHFFFAOYSA-N", "molecularformula": "C29H39N4O6PS", "molecularweight": "602.68", "heavyatoms": "41", "aromaticheavyatoms": "17", "stereocentres": "", "fractioncsp3": "0.45", "rotatablebonds": "16", "h-bondacceptors": "8", "h-bonddonors": "4", "molarrefractivity": "166.64", "tpsa": "169.0", "ilogp": "4.36", "xlogp3": "4.77", "wlogp": "5.43", "mlogp": "1.86", "silicos-it_logp": "5.08", "consensus_logp": "4.3", "esol_logs": "-5.83", "esol_solubility_mg": "0.000886", "esol_solubility_mol": "0.00000147", "esol_class": "Moderately soluble", "ali_logs": "-8.05", "ali_solubility_mg": "0.00000535", "ali_solubility_mol": "8.87E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.14", "silicos-it_solubility_mg": "0.00000044", "silicos-it_solubility_mol": "7.29E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.59", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "3", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "3", "synthetic_accessibility": "5.71", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "Yes", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "Yes", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "2", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "2", "CNS": "-2", "dipole": "3.632", "SASA": "1029.63", "FOSA": "574.11", "FISA": "158.11", "PISA": "267.49", "WPSA": "29.899", "volume": "1866.16", "donorHB": "3", "accptHB": "11.75", "dip_2_V": "0.007067", "ACxDN_5_SA": "0.0197659", "glob": "0.711952", "QPpolrz": "61.453", "QPlogPC16": "20.329", "QPlogPoct": "31.086", "QPlogPw": "17.761", "QPlogPo_w": "4.004", "QPlogS": "-5.597", "CIQPlogS": "-5.605", "QPlogHERG": "-8.921", "QPPCaco": "19.511", "QPlogBB": "-1.55", "QPPMDCK": "12.529", "QPlogKp": "-6.176", "IP_eV": "7.988", "EA_eV": "1.31", "metab": "9", "QPlogKhsa": "0.558", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "60.524", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "2", "in34": "0", "in56": "20", "noncon": "2", "Jm": "1.01638E-0" }, { "gkdb_id": "GKA52-3", "pdb_name": "GKA52-3", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.939", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "Sri Venkateswara University (Tirupati, INDIA)", "primaryreference": "Yellapu, N. K., Kilaru, R. B., Chamarthi, N., PVGK, S. & Matcha, B. Structure based design, synthesis and biological evaluation of amino phosphonate derivatives as human glucokinase activators. Comput. Biol. Chem. (2017)", "doi": "doi:10.1016\/j.compbiolchem.2017.02.011", "indexval": "1311", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "Ethyl 2-(3-((3-(benzyloxy) pyridin-2-ylamino) (diethoxyphosphoryl) methyl)-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate", "smiles": "CCOP(=O)(C(Nc1cc(ccc1O)c1nc(c(s1)C(=O)OCC)C)CNc1ncccc1OCc1ccccc1)OCC", "inchi": "InChI=1S\/C31H37N4O7PS\/c1-5-39-31(37)28-21(4)34-30(44-28)23-15-16-25(36)24(18-23)35-27(43(38,41-6-2)42-7-3)19-33-29-26(14-11-17-32-29)40-20-22-12-9-8-10-13-22\/h8-18,27,35-36H,5-7,19-20H2,1-4H3,(H,32,33)", "inchi-key": "BGMGBGXDGPGXBZ-UHFFFAOYSA-N", "molecularformula": "C31H37N4O7PS", "molecularweight": "640.69", "heavyatoms": "44", "aromaticheavyatoms": "23", "stereocentres": "", "fractioncsp3": "0.32", "rotatablebonds": "17", "h-bondacceptors": "9", "h-bonddonors": "3", "molarrefractivity": "172.4", "tpsa": "179.1", "ilogp": "4.24", "xlogp3": "6.3", "wlogp": "6.56", "mlogp": "1.94", "silicos-it_logp": "5.48", "consensus_logp": "4.9", "esol_logs": "-7.05", "esol_solubility_mg": "0.0000576", "esol_solubility_mol": "8.99E-08", "esol_class": "Poorly soluble", "ali_logs": "-9.85", "ali_solubility_mg": "9.02E-08", "ali_solubility_mol": "1.41E-10", "ali_class": "Poorly soluble", "silicos-it_logsw": "-10.19", "silicos-it_solubility_mg": "4.11E-08", "silicos-it_solubility_mol": "6.41E-11", "silicos-it_class": "Insoluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.74", "lipinski_violations": "2", "ghose_violations": "4", "veber_violations": "2", "egan_violations": "2", "muegge_violations": "4", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "3", "synthetic_accessibility": "5.66", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "Yes", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "2", "CNS": "-2", "dipole": "5.825", "SASA": "1013.77", "FOSA": "493.31", "FISA": "86.05", "PISA": "404.25", "WPSA": "30.155", "volume": "1907.87", "donorHB": "2", "accptHB": "11.5", "dip_2_V": "0.017786", "ACxDN_5_SA": "0.0160425", "glob": "0.733822", "QPpolrz": "63.786", "QPlogPC16": "20.596", "QPlogPoct": "30.461", "QPlogPw": "16.232", "QPlogPo_w": "6.246", "QPlogS": "-7.734", "CIQPlogS": "-8.934", "QPlogHERG": "-7.767", "QPPCaco": "1513.18", "QPlogBB": "-1.392", "QPPMDCK": "1132.34", "QPlogKp": "-0.145", "IP_eV": "8.02", "EA_eV": "1.396", "metab": "10", "QPlogKhsa": "0.727", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "81.558", "SAfluorine": "0", "SAamideO": "0", "NandO": "11", "RuleOfThree": "2", "in34": "0", "in56": "23", "noncon": "0", "Jm": "0.00846524" }, { "gkdb_id": "GKA52-4", "pdb_name": "GKA52-4", "ec50_2.5": "", "ec50_5": "", "ec50_10": "1.237", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "Sri Venkateswara University (Tirupati, INDIA)", "primaryreference": "Yellapu, N. K., Kilaru, R. B., Chamarthi, N., PVGK, S. & Matcha, B. Structure based design, synthesis and biological evaluation of amino phosphonate derivatives as human glucokinase activators. Comput. Biol. Chem. (2017)", "doi": "doi:10.1016\/j.compbiolchem.2017.02.011", "indexval": "1312", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "Ethyl 2-(3-((diethoxyphosphoryl)(5-fluoro-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-2-oxo-1,2-dihydropyrimidin-4-ylamino)methyl)-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate", "smiles": "CCOP(=O)(C(Nc1cc(ccc1O)c1nc(c(s1)C(=O)OCC)C)CNc1nc(=O)n(cc1F)C1CSC(O1)CO)OCC", "inchi": "InChI=1S\/C27H35FN5O9PS2\/c1-5-39-26(36)23-15(4)30-25(45-23)16-8-9-19(35)18(10-16)31-20(43(38,40-6-2)41-7-3)11-29-24-17(28)12-33(27(37)32-24)21-14-44-22(13-34)42-21\/h8-10,12,20-22,31,34-35H,5-7,11,13-14H2,1-4H3,(H,29,32,37)", "inchi-key": "FQQFAPAAIMSCGD-UHFFFAOYSA-N", "molecularformula": "C27H35FN5O9PS2", "molecularweight": "687.7", "heavyatoms": "45", "aromaticheavyatoms": "17", "stereocentres": "", "fractioncsp3": "0.48", "rotatablebonds": "16", "h-bondacceptors": "12", "h-bonddonors": "4", "molarrefractivity": "169.05", "tpsa": "246.7", "ilogp": "3.27", "xlogp3": "3.18", "wlogp": "4.11", "mlogp": "0.78", "silicos-it_logp": "3.17", "consensus_logp": "2.9", "esol_logs": "-5.33", "esol_solubility_mg": "0.00321", "esol_solubility_mol": "0.00000467", "esol_class": "Moderately soluble", "ali_logs": "-8.03", "ali_solubility_mg": "0.00000639", "ali_solubility_mol": "9.29E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.5", "silicos-it_solubility_mg": "0.000216", "silicos-it_solubility_mol": "0.000000314", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.24", "lipinski_violations": "2", "ghose_violations": "3", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "4", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "2", "synthetic_accessibility": "6.2", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "Yes", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "Yes", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "2", "CNS": "-2", "dipole": "8.755", "SASA": "1018.21", "FOSA": "572.91", "FISA": "252.02", "PISA": "128.35", "WPSA": "64.922", "volume": "1892.16", "donorHB": "3", "accptHB": "17.15", "dip_2_V": "0.040507", "ACxDN_5_SA": "0.0291734", "glob": "0.726606", "QPpolrz": "61.165", "QPlogPC16": "20.059", "QPlogPoct": "34.885", "QPlogPw": "22.757", "QPlogPo_w": "2.336", "QPlogS": "-6.085", "CIQPlogS": "-7.289", "QPlogHERG": "-6.568", "QPPCaco": "40.356", "QPlogBB": "-3.364", "QPPMDCK": "34.925", "QPlogKp": "-4.272", "IP_eV": "8.53", "EA_eV": "1.34", "metab": "8", "QPlogKhsa": "-0.402", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "43.447", "SAfluorine": "14.926", "SAamideO": "0", "NandO": "14", "RuleOfThree": "2", "in34": "0", "in56": "22", "noncon": "3", "Jm": "3.02233E-0" }, { "gkdb_id": "GKA52-5", "pdb_name": "GKA52-5", "ec50_2.5": "", "ec50_5": "", "ec50_10": "0.618", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "Sri Venkateswara University (Tirupati, INDIA)", "primaryreference": "Yellapu, N. K., Kilaru, R. B., Chamarthi, N., PVGK, S. & Matcha, B. Structure based design, synthesis and biological evaluation of amino phosphonate derivatives as human glucokinase activators. Comput. Biol. Chem. (2017)", "doi": "doi:10.1016\/j.compbiolchem.2017.02.011", "indexval": "1313", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "((2S)-1-(6-((Diethoxyphosphoryl) (4-fluorophenyl) methylamino)-9H-purin-9-yl) propan-2-yloxy) methylphosphonic acid", "smiles": "CCOP(=O)(C(Nc1ccc(cc1)F)CNc1ncnc2c1ncn2CC(OCP(=O)(O)O)C)OCC", "inchi": "InChI=1S\/C21H31FN6O7P2\/c1-4-34-37(32,35-5-2)18(27-17-8-6-16(22)7-9-17)10-23-20-19-21(25-12-24-20)28(13-26-19)11-15(3)33-14-36(29,30)31\/h6-9,12-13,15,18,27H,4-5,10-11,14H2,1-3H3,(H,23,24,25)(H2,29,30,31)", "inchi-key": "NPHPRYBJHFEFOC-UHFFFAOYSA-N", "molecularformula": "C21H31FN6O7P2", "molecularweight": "560.45", "heavyatoms": "37", "aromaticheavyatoms": "15", "stereocentres": "", "fractioncsp3": "0.48", "rotatablebonds": "15", "h-bondacceptors": "11", "h-bonddonors": "4", "molarrefractivity": "136.04", "tpsa": "189.5", "ilogp": "2.71", "xlogp3": "1.34", "wlogp": "3.66", "mlogp": "0.12", "silicos-it_logp": "-0.28", "consensus_logp": "1.51", "esol_logs": "-3.47", "esol_solubility_mg": "0.19", "esol_solubility_mol": "0.00034", "esol_class": "Soluble", "ali_logs": "-4.92", "ali_solubility_mg": "0.0067", "ali_solubility_mol": "0.0000119", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.38", "silicos-it_solubility_mg": "0.00234", "silicos-it_solubility_mol": "0.00000417", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.77", "lipinski_violations": "2", "ghose_violations": "2", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "2", "bioavailability_score": "0.11", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "5.28", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "Yes", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "2", "amide": "0", "rtvFG": "2", "CNS": "-2", "dipole": "5.868", "SASA": "850.62", "FOSA": "403.29", "FISA": "181.91", "PISA": "216.76", "WPSA": "48.646", "volume": "1596.34", "donorHB": "3", "accptHB": "15.7", "dip_2_V": "0.021566", "ACxDN_5_SA": "0.0319687", "glob": "0.776568", "QPpolrz": "48.886", "QPlogPC16": "16.387", "QPlogPoct": "29.385", "QPlogPw": "20.603", "QPlogPo_w": "2.794", "QPlogS": "-3.551", "CIQPlogS": "-5.165", "QPlogHERG": "-2.566", "QPPCaco": "11.968", "QPlogBB": "-2.353", "QPPMDCK": "12.367", "QPlogKp": "-2.476", "IP_eV": "8.16", "EA_eV": "0.356", "metab": "4", "QPlogKhsa": "-1.159", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "36.682", "SAfluorine": "46.795", "SAamideO": "0", "NandO": "13", "RuleOfThree": "1", "in34": "0", "in56": "15", "noncon": "0", "Jm": "0.52599625" }, { "gkdb_id": "GKA52-6", "pdb_name": "GKA52-6", "ec50_2.5": "", "ec50_5": "", "ec50_10": "1.741", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2017", "companyinstitution": "Sri Venkateswara University (Tirupati, INDIA)", "primaryreference": "Yellapu, N. K., Kilaru, R. B., Chamarthi, N., PVGK, S. & Matcha, B. Structure based design, synthesis and biological evaluation of amino phosphonate derivatives as human glucokinase activators. Comput. Biol. Chem. 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K., Kilaru, R. B., Chamarthi, N., PVGK, S. & Matcha, B. Structure based design, synthesis and biological evaluation of amino phosphonate derivatives as human glucokinase activators. Comput. Biol. Chem. 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Computational and pharmacological evaluation of ferrocene-based acyl ureas and homoleptic cadmium carboxylate derivatives for anti-diabetic potential. Front. Pharmacol. 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S. & Lather, V. Design, synthesis and biological evaluation of novel thiazol-2-yl benzamide derivatives as glucokinase activators. Comput. Biol. Chem. 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S. & Lather, V. Design, synthesis and biological evaluation of novel thiazol-2-yl benzamide derivatives as glucokinase activators. Comput. Biol. Chem. 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S. & Lather, V. Design, synthesis and biological evaluation of novel thiazol-2-yl benzamide derivatives as glucokinase activators. Comput. Biol. Chem. 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(JAPAN)", "primaryreference": "Fujieda, H. et al. Discovery of a potent glucokinase activator with a favorable liver and pancreas distribution pattern for the treatment of type 2 diabetes mellitus. Eur. J. Med. Chem. (2018)", "doi": "doi:10.1016\/j.ejmech.2018.06.060", "indexval": "1367", "pubchem_id": "145947763", "chembl_id": "CHEMBL4302390", "zinc_id": "", "bindingdb id": "", "iupac name": "2-[[2-[2-[4-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-5-methylthiophen-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]acetic acid", "smiles": "OC(=O)CN(CC(=O)N1CCCC1c1cc(c(s1)C)C(=O)Nc1ncc(s1)F)C", "inchi": "InChI=1S\/C18H21FN4O4S2\/c1-10-11(17(27)21-18-20-7-14(19)29-18)6-13(28-10)12-4-3-5-23(12)15(24)8-22(2)9-16(25)26\/h6-7,12H,3-5,8-9H2,1-2H3,(H,25,26)(H,20,21,27)", "inchi-key": "ZDZQWZNNOYPVEU-UHFFFAOYSA-N", "molecularformula": "C18H21FN4O4S2", "molecularweight": "440.51", "heavyatoms": "29", "aromaticheavyatoms": "10", "stereocentres": "1", "fractioncsp3": "0.44", "rotatablebonds": "9", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "112.12", "tpsa": "159.3", "ilogp": "2.44", "xlogp3": "-0.13", "wlogp": "2.11", "mlogp": "0.84", "silicos-it_logp": "3.5", "consensus_logp": "1.75", "esol_logs": "-2.15", "esol_solubility_mg": "3.12", "esol_solubility_mol": "0.00707", "esol_class": "Soluble", "ali_logs": "-2.76", "ali_solubility_mg": "0.762", "ali_solubility_mol": "0.00173", "ali_class": "Soluble", "silicos-it_logsw": "-3.7", "silicos-it_solubility_mg": "0.0873", "silicos-it_solubility_mol": "0.000198", "silicos-it_class": "Soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-9.08", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.05", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "1", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "6.841", "SASA": "698.278", "FOSA": "303.54", "FISA": "189.55", "PISA": "83.287", "WPSA": "121.88", "volume": "1248.38", "donorHB": "2", "accptHB": "11", "dip_2_V": "0.037486", "ACxDN_5_SA": "0.0222782", "glob": "0.802975", "QPpolrz": "40.749", "QPlogPC16": "12.412", "QPlogPoct": "23.322", "QPlogPw": "17.902", "QPlogPo_w": "-0.789", "QPlogS": "-3.146", "CIQPlogS": "-2.731", "QPlogHERG": "-2.662", "QPPCaco": "5.836", "QPlogBB": "-1.06", "QPPMDCK": "22.252", "QPlogKp": "-6.206", "IP_eV": "9.394", "EA_eV": "1.156", "metab": "7", "QPlogKhsa": "-0.841", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "36.036", "SAfluorine": "49.551", "SAamideO": "29.239", "NandO": "8", "RuleOfThree": "2", "in34": "0", "in56": "15", "noncon": "4", "Jm": "0.00019599" }, { "gkdb_id": "GKA55-53c", "pdb_name": "GKA55-53c", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold of GK @ 5 mM Glc & 10 \u03bcM GKA (versus DMSO control)= 4.89\u00b10.04", "type": "GKA: Part of a hepatoselective lead optimization effort (see reference)", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2018", "companyinstitution": "Sanwa Kagaku Kenkyusho Co., Ltd. (JAPAN)", "primaryreference": "Fujieda, H. et al. Discovery of a potent glucokinase activator with a favorable liver and pancreas distribution pattern for the treatment of type 2 diabetes mellitus. Eur. J. Med. Chem. 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(2018)", "doi": "doi:10.1016\/j.ejmech.2018.06.060", "indexval": "1369", "pubchem_id": "145947614", "chembl_id": "CHEMBL4302286", "zinc_id": "", "bindingdb id": "", "iupac name": "4-[[2-[2-[4-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-5-methylthiophen-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]butanoic acid", "smiles": "CN(CC(=O)N1CCCC1c1sc(c(c1)C(=O)Nc1ncc(s1)F)C)CCCC(=O)O", "inchi": "InChI=1S\/C20H25FN4O4S2\/c1-12-13(19(29)23-20-22-10-16(21)31-20)9-15(30-12)14-5-3-8-25(14)17(26)11-24(2)7-4-6-18(27)28\/h9-10,14H,3-8,11H2,1-2H3,(H,27,28)(H,22,23,29)", "inchi-key": "GCQUTLHYOLVRKJ-UHFFFAOYSA-N", "molecularformula": "C20H25FN4O4S2", "molecularweight": "468.57", "heavyatoms": "31", "aromaticheavyatoms": "10", "stereocentres": "1", "fractioncsp3": "0.5", "rotatablebonds": "11", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "121.73", "tpsa": "159.3", "ilogp": "2.5", "xlogp3": "0.13", "wlogp": "2.89", "mlogp": "1.29", "silicos-it_logp": "4.29", "consensus_logp": "2.22", "esol_logs": "-2.34", "esol_solubility_mg": "2.14", "esol_solubility_mol": "0.00457", "esol_class": "Soluble", "ali_logs": "-3.03", "ali_solubility_mg": "0.435", "ali_solubility_mol": "0.000929", "ali_class": "Soluble", "silicos-it_logsw": "-4.48", "silicos-it_solubility_mg": "0.0154", "silicos-it_solubility_mol": "0.0000328", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-9.07", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.25", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "1", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "8.648", "SASA": "767.165", "FOSA": "368.76", "FISA": "195.56", "PISA": "98.389", "WPSA": "104.45", "volume": "1369.04", "donorHB": "2", "accptHB": "11", "dip_2_V": "0.054632", "ACxDN_5_SA": "0.0202777", "glob": "0.777237", "QPpolrz": "44.438", "QPlogPC16": "13.671", "QPlogPoct": "24.668", "QPlogPw": "16.86", "QPlogPo_w": "-0.181", "QPlogS": "-4.254", "CIQPlogS": "-3.275", "QPlogHERG": "-3.15", "QPPCaco": "6.403", "QPlogBB": "-1.422", "QPPMDCK": "15.498", "QPlogKp": "-6.072", "IP_eV": "9.259", "EA_eV": "1.063", "metab": "7", "QPlogKhsa": "-0.663", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "40.317", "SAfluorine": "49.551", "SAamideO": "17.022", "NandO": "8", "RuleOfThree": "2", "in34": "0", "in56": "15", "noncon": "4", "Jm": "2.21507E-0" }, { "gkdb_id": "GKA55-53e", "pdb_name": "GKA55-53e", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold of GK @ 5 mM Glc & 10 \u03bcM GKA (versus DMSO control)= 6.95\u00b10.01", "type": "GKA: Part of a hepatoselective lead optimization effort (see reference)", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2018", "companyinstitution": "Sanwa Kagaku Kenkyusho Co., Ltd. (JAPAN)", "primaryreference": "Fujieda, H. et al. Discovery of a potent glucokinase activator with a favorable liver and pancreas distribution pattern for the treatment of type 2 diabetes mellitus. Eur. J. Med. Chem. (2018)", "doi": "doi:10.1016\/j.ejmech.2018.06.060", "indexval": "1370", "pubchem_id": "86664459", "chembl_id": "CHEMBL4301584", "zinc_id": "ZINC000118139000", "bindingdb id": "", "iupac name": "5-[[2-[2-[4-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-5-methylthiophen-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]pentanoic acid", "smiles": "CN(CC(=O)N1CCCC1c1sc(c(c1)C(=O)Nc1ncc(s1)F)C)CCCCC(=O)O", "inchi": "InChI=1S\/C21H27FN4O4S2\/c1-13-14(20(30)24-21-23-11-17(22)32-21)10-16(31-13)15-6-5-9-26(15)18(27)12-25(2)8-4-3-7-19(28)29\/h10-11,15H,3-9,12H2,1-2H3,(H,28,29)(H,23,24,30)", "inchi-key": "IVKBUSMCRIZYFK-UHFFFAOYSA-N", "molecularformula": "C21H27FN4O4S2", "molecularweight": "482.59", "heavyatoms": "32", "aromaticheavyatoms": "10", "stereocentres": "1", "fractioncsp3": "0.52", "rotatablebonds": "12", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "126.54", "tpsa": "159.3", "ilogp": "2.94", "xlogp3": "0.49", "wlogp": "3.28", "mlogp": "1.52", "silicos-it_logp": "4.7", "consensus_logp": "2.58", "esol_logs": "-2.58", "esol_solubility_mg": "1.27", "esol_solubility_mol": "0.00263", "esol_class": "Soluble", "ali_logs": "-3.41", "ali_solubility_mg": "0.19", "ali_solubility_mol": "0.000393", "ali_class": "Soluble", "silicos-it_logsw": "-4.87", "silicos-it_solubility_mg": "0.00645", "silicos-it_solubility_mol": "0.0000134", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-8.9", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.36", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "1", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "8.534", "SASA": "797.978", "FOSA": "386.80", "FISA": "194.49", "PISA": "82.423", "WPSA": "134.25", "volume": "1430.29", "donorHB": "2", "accptHB": "11", "dip_2_V": "0.050921", "ACxDN_5_SA": "0.0194947", "glob": "0.769351", "QPpolrz": "46.095", "QPlogPC16": "14.386", "QPlogPoct": "25.26", "QPlogPw": "17.513", "QPlogPo_w": "0.286", "QPlogS": "-4.322", "CIQPlogS": "-3.549", "QPlogHERG": "-3.201", "QPPCaco": "5.24", "QPlogBB": "-1.442", "QPPMDCK": "23.149", "QPlogKp": "-6.012", "IP_eV": "9.359", "EA_eV": "1.191", "metab": "7", "QPlogKhsa": "-0.561", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "41.494", "SAfluorine": "49.551", "SAamideO": "29.239", "NandO": "8", "RuleOfThree": "2", "in34": "0", "in56": "15", "noncon": "4", "Jm": "2.23502E-0" }, { "gkdb_id": "GKA55-58a", "pdb_name": "GKA55-58a", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold of GK @ 5 mM Glc & 10 \u03bcM GKA (versus DMSO control)= 7.26\u00b10.05", "type": "GKA: Part of a hepatoselective lead optimization effort (see reference)", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2018", "companyinstitution": "Sanwa Kagaku Kenkyusho Co., Ltd. (JAPAN)", "primaryreference": "Fujieda, H. et al. Discovery of a potent glucokinase activator with a favorable liver and pancreas distribution pattern for the treatment of type 2 diabetes mellitus. Eur. J. Med. Chem. (2018)", "doi": "doi:10.1016\/j.ejmech.2018.06.060", "indexval": "1371", "pubchem_id": "145946414", "chembl_id": "CHEMBL4300231", "zinc_id": "", "bindingdb id": "", "iupac name": "3-[[2-[2-[4-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-5-methylthiophen-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid", "smiles": "CN(CC(=O)N1CCCC1c1sc(c(c1)C(=O)Nc1ncc(s1)F)C)CCC(=O)O", "inchi": "InChI=1S\/C19H23FN4O4S2\/c1-11-12(18(28)22-19-21-9-15(20)30-19)8-14(29-11)13-4-3-6-24(13)16(25)10-23(2)7-5-17(26)27\/h8-9,13H,3-7,10H2,1-2H3,(H,26,27)(H,21,22,28)", "inchi-key": "GRJAHOHFGUVTKO-UHFFFAOYSA-N", "molecularformula": "C19H23FN4O4S2", "molecularweight": "454.54", "heavyatoms": "30", "aromaticheavyatoms": "10", "stereocentres": "1", "fractioncsp3": "0.47", "rotatablebonds": "10", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "116.92", "tpsa": "159.3", "ilogp": "2.69", "xlogp3": "-0.22", "wlogp": "2.5", "mlogp": "1.07", "silicos-it_logp": "3.89", "consensus_logp": "1.99", "esol_logs": "-2.11", "esol_solubility_mg": "3.56", "esol_solubility_mol": "0.00783", "esol_class": "Soluble", "ali_logs": "-2.67", "ali_solubility_mg": "0.975", "ali_solubility_mol": "0.00214", "ali_class": "Soluble", "silicos-it_logsw": "-4.09", "silicos-it_solubility_mg": "0.0366", "silicos-it_solubility_mol": "0.0000805", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-9.23", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.15", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "1", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "5.288", "SASA": "722.346", "FOSA": "353.51", "FISA": "171.92", "PISA": "101.52", "WPSA": "95.381", "volume": "1293.32", "donorHB": "2", "accptHB": "11", "dip_2_V": "0.021621", "ACxDN_5_SA": "0.0215359", "glob": "0.794740", "QPpolrz": "42.08", "QPlogPC16": "12.676", "QPlogPoct": "23.325", "QPlogPw": "16.925", "QPlogPo_w": "-0.487", "QPlogS": "-3.611", "CIQPlogS": "-3.002", "QPlogHERG": "-2.882", "QPPCaco": "10.48", "QPlogBB": "-1.041", "QPPMDCK": "24.145", "QPlogKp": "-5.721", "IP_eV": "9.336", "EA_eV": "1.151", "metab": "7", "QPlogKhsa": "-0.785", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "42.357", "SAfluorine": "49.551", "SAamideO": "18.3", "NandO": "8", "RuleOfThree": "2", "in34": "0", "in56": "15", "noncon": "4", "Jm": "0.00021153" }, { "gkdb_id": "GKA55-58b", "pdb_name": "GKA55-58b", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold of GK @ 5 mM Glc & 10 \u03bcM GKA (versus DMSO control)= 8.8\u00b10.15", "type": "GKA: Part of a hepatoselective lead optimization effort (see reference)", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2018", "companyinstitution": "Sanwa Kagaku Kenkyusho Co., Ltd. (JAPAN)", "primaryreference": "Fujieda, H. et al. Discovery of a potent glucokinase activator with a favorable liver and pancreas distribution pattern for the treatment of type 2 diabetes mellitus. Eur. J. Med. Chem. 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(JAPAN)", "primaryreference": "Fujieda, H. et al. Discovery of a potent glucokinase activator with a favorable liver and pancreas distribution pattern for the treatment of type 2 diabetes mellitus. Eur. J. Med. Chem. 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V. et al. Glucokinase Activators Based on N-Aryl-N\u2032-Pyridin-2-Ylurea Derivatives. Pharm. Chem. J. 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V. et al. Glucokinase Activators Based on N-Aryl-N\u2032-Pyridin-2-Ylurea Derivatives. Pharm. Chem. J. 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V. et al. Glucokinase Activators Based on N-Aryl-N\u2032-Pyridin-2-Ylurea Derivatives. Pharm. Chem. J. 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V. et al. Glucokinase Activators Based on N-Aryl-N\u2032-Pyridin-2-Ylurea Derivatives. Pharm. Chem. J. 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V. et al. Glucokinase Activators Based on N-Aryl-N\u2032-Pyridin-2-Ylurea Derivatives. Pharm. Chem. J. 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V. et al. Glucokinase Activators Based on N-Aryl-N\u2032-Pyridin-2-Ylurea Derivatives. Pharm. Chem. J. 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V. et al. Glucokinase Activators Based on N-Aryl-N\u2032-Pyridin-2-Ylurea Derivatives. Pharm. Chem. J. 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S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. N-pyridin-2-yl benzamide analogues as allosteric activators of glucokinase: Design, synthesis, in vitro, in silico and in vivo evaluation. Chem. Biol. Drug Des. (2019)", "doi": "doi:10.1111\/cbdd.13423", "indexval": "1381", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "3-Nitro-5-(phenylsulfamoyl)-N-(pyridin-2-yl)benzamide", "smiles": "O=C(c1cc(cc(c1)S(=O)(=O)N)[N+](=O)[O-])Nc1nccc(c1)c1ccccc1", "inchi": "InChI=1S\/C18H14N4O5S\/c19-28(26,27)16-9-14(8-15(11-16)22(24)25)18(23)21-17-10-13(6-7-20-17)12-4-2-1-3-5-12\/h1-11H,(H2,19,26,27)(H,20,21,23)", "inchi-key": "WCGAXKMAIJGAQB-UHFFFAOYSA-N", "molecularformula": "C18H14N4O5S", "molecularweight": "398.39", "heavyatoms": "28", "aromaticheavyatoms": "18", "stereocentres": "", "fractioncsp3": "0", "rotatablebonds": "6", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "103.7", "tpsa": "156.3", "ilogp": "0.9", "xlogp3": "2.04", "wlogp": "3.45", "mlogp": "0.73", "silicos-it_logp": "-0.43", "consensus_logp": "1.34", "esol_logs": "-3.67", "esol_solubility_mg": "0.0842", "esol_solubility_mol": "0.000211", "esol_class": "Soluble", "ali_logs": "-4.95", "ali_solubility_mg": "0.00446", "ali_solubility_mol": "0.0000112", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.93", "silicos-it_solubility_mg": "0.000469", "silicos-it_solubility_mol": "0.00000118", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.28", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "1", "synthetic_accessibility": "2.95", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.28", "SASA": "669.659", "FOSA": "0", "FISA": "296.06", "PISA": "371.60", "WPSA": "1.989", "volume": "1145.77", "donorHB": "3", "accptHB": "9", "dip_2_V": "0.024331", "ACxDN_5_SA": "0.0232782", "glob": "0.790760", "QPpolrz": "39.396", "QPlogPC16": "14.276", "QPlogPoct": "23.364", "QPlogPw": "17.808", "QPlogPo_w": "0.914", "QPlogS": "-4.349", "CIQPlogS": "-4.78", "QPlogHERG": "-6.69", "QPPCaco": "15.429", "QPlogBB": "-2.95", "QPPMDCK": "5.586", "QPlogKp": "-5.091", "IP_eV": "9.553", "EA_eV": "1.843", "metab": "2", "QPlogKhsa": "-0.263", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "53.565", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.00014478" }, { "gkdb_id": "GKA57-5b", "pdb_name": "GKA57-5b", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold of GK @ 10 mM Glc & 10 \u03bcM GKA (versus DMSO control)= 1.96\u00b10.06", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "Chitkara University & Amity Institute of Pharmacy (INDIA)", "primaryreference": "Grewal, A. S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. N-pyridin-2-yl benzamide analogues as allosteric activators of glucokinase: Design, synthesis, in vitro, in silico and in vivo evaluation. Chem. Biol. Drug Des. (2019)", "doi": "doi:10.1111\/cbdd.13423", "indexval": "1382", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "3-[(2-Chlorophenyl)sulfamoyl]-5-nitro-N-(pyridin-2-yl)benzamide", "smiles": "O=C(c1cc(cc(c1)S(=O)(=O)N)[N+](=O)[O-])Nc1nccc(c1)c1ccccc1Cl", "inchi": "InChI=1S\/C18H13ClN4O5S\/c19-16-4-2-1-3-15(16)11-5-6-21-17(9-11)22-18(24)12-7-13(23(25)26)10-14(8-12)29(20,27)28\/h1-10H,(H2,20,27,28)(H,21,22,24)", "inchi-key": "LJNOREMKXADZQX-UHFFFAOYSA-N", "molecularformula": "C18H13ClN4O5S", "molecularweight": "432.84", "heavyatoms": "29", "aromaticheavyatoms": "18", "stereocentres": "", "fractioncsp3": "0", "rotatablebonds": "6", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "108.71", "tpsa": "156.3", "ilogp": "1.17", "xlogp3": "2.67", "wlogp": "4.1", "mlogp": "1.23", "silicos-it_logp": "0.22", "consensus_logp": "1.88", "esol_logs": "-4.27", "esol_solubility_mg": "0.0233", "esol_solubility_mol": "0.0000538", "esol_class": "Moderately soluble", "ali_logs": "-5.61", "ali_solubility_mg": "0.00107", "ali_solubility_mol": "0.00000248", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.51", "silicos-it_solubility_mg": "0.000133", "silicos-it_solubility_mol": "0.000000306", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.04", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "1", "synthetic_accessibility": "3", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.869", "SASA": "691.702", "FOSA": "0", "FISA": "295.66", "PISA": "338.16", "WPSA": "57.872", "volume": "1191.98", "donorHB": "3", "accptHB": "9", "dip_2_V": "0.039586", "ACxDN_5_SA": "0.0225364", "glob": "0.786005", "QPpolrz": "40.926", "QPlogPC16": "14.896", "QPlogPoct": "24.32", "QPlogPw": "17.651", "QPlogPo_w": "1.359", "QPlogS": "-4.936", "CIQPlogS": "-5.435", "QPlogHERG": "-6.607", "QPPCaco": "15.562", "QPlogBB": "-2.847", "QPPMDCK": "11.408", "QPlogKp": "-5.201", "IP_eV": "9.563", "EA_eV": "1.841", "metab": "2", "QPlogKhsa": "-0.161", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "56.238", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "0", "Jm": "3.155E-05" }, { "gkdb_id": "GKA57-5c", "pdb_name": "GKA57-5c", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold of GK @ 10 mM Glc & 10 \u03bcM GKA (versus DMSO control)= 2.02\u00b10.07", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "Chitkara University & Amity Institute of Pharmacy (INDIA)", "primaryreference": "Grewal, A. S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. N-pyridin-2-yl benzamide analogues as allosteric activators of glucokinase: Design, synthesis, in vitro, in silico and in vivo evaluation. Chem. Biol. Drug Des. (2019)", "doi": "doi:10.1111\/cbdd.13423", "indexval": "1383", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "3-[(3-Chlorophenyl)sulfamoyl]-5-nitro-N-(pyridin-2-yl)benzamide", "smiles": "Clc1cccc(c1)c1ccnc(c1)NC(=O)c1cc(cc(c1)S(=O)(=O)N)[N+](=O)[O-]", "inchi": "InChI=1S\/C18H13ClN4O5S\/c19-14-3-1-2-11(6-14)12-4-5-21-17(9-12)22-18(24)13-7-15(23(25)26)10-16(8-13)29(20,27)28\/h1-10H,(H2,20,27,28)(H,21,22,24)", "inchi-key": "OUAARMBLMJRIME-UHFFFAOYSA-N", "molecularformula": "C18H13ClN4O5S", "molecularweight": "432.84", "heavyatoms": "29", "aromaticheavyatoms": "18", "stereocentres": "", "fractioncsp3": "0", "rotatablebonds": "6", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "108.71", "tpsa": "156.3", "ilogp": "1.16", "xlogp3": "2.67", "wlogp": "4.1", "mlogp": "1.23", "silicos-it_logp": "0.22", "consensus_logp": "1.88", "esol_logs": "-4.27", "esol_solubility_mg": "0.0233", "esol_solubility_mol": "0.0000538", "esol_class": "Moderately soluble", "ali_logs": "-5.61", "ali_solubility_mg": "0.00107", "ali_solubility_mol": "0.00000248", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.51", "silicos-it_solubility_mg": "0.000133", "silicos-it_solubility_mol": "0.000000306", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.04", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "1", "synthetic_accessibility": "2.95", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.609", "SASA": "691.159", "FOSA": "0", "FISA": "296.71", "PISA": "320.93", "WPSA": "73.505", "volume": "1188.38", "donorHB": "3", "accptHB": "9", "dip_2_V": "0.094705", "ACxDN_5_SA": "0.0225541", "glob": "0.785041", "QPpolrz": "40.618", "QPlogPC16": "14.859", "QPlogPoct": "25.018", "QPlogPw": "17.545", "QPlogPo_w": "1.369", "QPlogS": "-4.996", "CIQPlogS": "-5.435", "QPlogHERG": "-6.541", "QPPCaco": "15.211", "QPlogBB": "-2.828", "QPPMDCK": "13.556", "QPlogKp": "-5.281", "IP_eV": "9.649", "EA_eV": "1.88", "metab": "2", "QPlogKhsa": "-0.17", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "56.117", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "0", "Jm": "2.28776E-0" }, { "gkdb_id": "GKA57-5d", "pdb_name": "GKA57-5d", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold of GK @ 10 mM Glc & 10 \u03bcM GKA (versus DMSO control)= 1.49\u00b10.05", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "Chitkara University & Amity Institute of Pharmacy (INDIA)", "primaryreference": "Grewal, A. S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. N-pyridin-2-yl benzamide analogues as allosteric activators of glucokinase: Design, synthesis, in vitro, in silico and in vivo evaluation. Chem. Biol. Drug Des. (2019)", "doi": "doi:10.1111\/cbdd.13423", "indexval": "1384", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "3-[(4-Chlorophenyl)sulfamoyl]-5-nitro-N-(pyridin-2-yl)benzamide", "smiles": "Clc1ccc(cc1)c1ccnc(c1)NC(=O)c1cc(cc(c1)S(=O)(=O)N)[N+](=O)[O-]", "inchi": "InChI=1S\/C18H13ClN4O5S\/c19-14-3-1-11(2-4-14)12-5-6-21-17(9-12)22-18(24)13-7-15(23(25)26)10-16(8-13)29(20,27)28\/h1-10H,(H2,20,27,28)(H,21,22,24)", "inchi-key": "LANRHYWPCZIPGZ-UHFFFAOYSA-N", "molecularformula": "C18H13ClN4O5S", "molecularweight": "432.84", "heavyatoms": "29", "aromaticheavyatoms": "18", "stereocentres": "", "fractioncsp3": "0", "rotatablebonds": "6", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "108.71", "tpsa": "156.3", "ilogp": "1.16", "xlogp3": "2.67", "wlogp": "4.1", "mlogp": "1.23", "silicos-it_logp": "0.22", "consensus_logp": "1.88", "esol_logs": "-4.27", "esol_solubility_mg": "0.0233", "esol_solubility_mol": "0.0000538", "esol_class": "Moderately soluble", "ali_logs": "-5.61", "ali_solubility_mg": "0.00107", "ali_solubility_mol": "0.00000248", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.51", "silicos-it_solubility_mg": "0.000133", "silicos-it_solubility_mol": "0.000000306", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.04", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "1", "synthetic_accessibility": "2.96", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.545", "SASA": "693.516", "FOSA": "0", "FISA": "296.06", "PISA": "323.95", "WPSA": "73.505", "volume": "1189.80", "donorHB": "3", "accptHB": "9", "dip_2_V": "0.017357", "ACxDN_5_SA": "0.0224774", "glob": "0.782995", "QPpolrz": "40.703", "QPlogPC16": "14.894", "QPlogPoct": "23.981", "QPlogPw": "17.566", "QPlogPo_w": "1.383", "QPlogS": "-5.033", "CIQPlogS": "-5.435", "QPlogHERG": "-6.588", "QPPCaco": "15.429", "QPlogBB": "-2.837", "QPPMDCK": "13.767", "QPlogKp": "-5.259", "IP_eV": "9.532", "EA_eV": "1.87", "metab": "2", "QPlogKhsa": "-0.17", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "56.309", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "0", "Jm": "2.2134E-05" }, { "gkdb_id": "GKA57-5e", "pdb_name": "GKA57-5e", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold of GK @ 10 mM Glc & 10 \u03bcM GKA (versus DMSO control)= 2.07\u00b10.04", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "Chitkara University & Amity Institute of Pharmacy (INDIA)", "primaryreference": "Grewal, A. S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. N-pyridin-2-yl benzamide analogues as allosteric activators of glucokinase: Design, synthesis, in vitro, in silico and in vivo evaluation. Chem. Biol. Drug Des. (2019)", "doi": "doi:10.1111\/cbdd.13423", "indexval": "1385", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "3-Nitro-5-[(2-nitrophenyl)sulfamoyl]-N-(pyridin-2-yl)benzamide", "smiles": "O=C(c1cc(cc(c1)S(=O)(=O)N)[N+](=O)[O-])Nc1nccc(c1)c1ccccc1[N+](=O)[O-]", "inchi": "InChI=1S\/C18H13N5O7S\/c19-31(29,30)14-8-12(7-13(10-14)22(25)26)18(24)21-17-9-11(5-6-20-17)15-3-1-2-4-16(15)23(27)28\/h1-10H,(H2,19,29,30)(H,20,21,24)", "inchi-key": "CFNKLVMWMQWHHI-UHFFFAOYSA-N", "molecularformula": "C18H13N5O7S", "molecularweight": "443.39", "heavyatoms": "31", "aromaticheavyatoms": "18", "stereocentres": "", "fractioncsp3": "0", "rotatablebonds": "7", "h-bondacceptors": "9", "h-bonddonors": "2", "molarrefractivity": "112.53", "tpsa": "202.1", "ilogp": "0.1", "xlogp3": "1.87", "wlogp": "3.35", "mlogp": "-0.07", "silicos-it_logp": "-2.56", "consensus_logp": "0.54", "esol_logs": "-3.73", "esol_solubility_mg": "0.0817", "esol_solubility_mol": "0.000184", "esol_class": "Soluble", "ali_logs": "-5.74", "ali_solubility_mg": "0.000812", "ali_solubility_mol": "0.00000183", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.27", "silicos-it_solubility_mg": "0.0024", "silicos-it_solubility_mol": "0.00000541", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.68", "lipinski_violations": "1", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "1", "synthetic_accessibility": "3.13", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.367", "SASA": "698.049", "FOSA": "0", "FISA": "369.70", "PISA": "326.35", "WPSA": "1.989", "volume": "1214.64", "donorHB": "3", "accptHB": "10", "dip_2_V": "0.072243", "ACxDN_5_SA": "0.0248127", "glob": "0.788699", "QPpolrz": "41.078", "QPlogPC16": "15.156", "QPlogPoct": "25.416", "QPlogPw": "18.834", "QPlogPo_w": "0.381", "QPlogS": "-4.354", "CIQPlogS": "-5.27", "QPlogHERG": "-6.507", "QPPCaco": "3.09", "QPlogBB": "-3.816", "QPPMDCK": "0.982", "QPlogKp": "-6.511", "IP_eV": "9.604", "EA_eV": "1.827", "metab": "3", "QPlogKhsa": "-0.306", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "24.99", "SAfluorine": "0", "SAamideO": "0", "NandO": "12", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "0", "Jm": "6.04731E-0" }, { "gkdb_id": "GKA57-5f", "pdb_name": "GKA57-5f", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold of GK @ 10 mM Glc & 10 \u03bcM GKA (versus DMSO control)= 1.33\u00b10.04", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "Chitkara University & Amity Institute of Pharmacy (INDIA)", "primaryreference": "Grewal, A. S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. N-pyridin-2-yl benzamide analogues as allosteric activators of glucokinase: Design, synthesis, in vitro, in silico and in vivo evaluation. Chem. Biol. Drug Des. (2019)", "doi": "doi:10.1111\/cbdd.13423", "indexval": "1386", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "3-Nitro-5-[(3-nitrophenyl)sulfamoyl]-N-(pyridin-2-yl)benzamide", "smiles": "O=C(c1cc(cc(c1)S(=O)(=O)N)[N+](=O)[O-])Nc1nccc(c1)c1cccc(c1)[N+](=O)[O-]", "inchi": "InChI=1S\/C18H13N5O7S\/c19-31(29,30)16-8-13(7-15(10-16)23(27)28)18(24)21-17-9-12(4-5-20-17)11-2-1-3-14(6-11)22(25)26\/h1-10H,(H2,19,29,30)(H,20,21,24)", "inchi-key": "KJNFKWQUJVRQMA-UHFFFAOYSA-N", "molecularformula": "C18H13N5O7S", "molecularweight": "443.39", "heavyatoms": "31", "aromaticheavyatoms": "18", "stereocentres": "", "fractioncsp3": "0", "rotatablebonds": "7", "h-bondacceptors": "9", "h-bonddonors": "2", "molarrefractivity": "112.53", "tpsa": "202.1", "ilogp": "0.66", "xlogp3": "1.87", "wlogp": "3.35", "mlogp": "-0.07", "silicos-it_logp": "-2.56", "consensus_logp": "0.65", "esol_logs": "-3.73", "esol_solubility_mg": "0.0817", "esol_solubility_mol": "0.000184", "esol_class": "Soluble", "ali_logs": "-5.74", "ali_solubility_mg": "0.000812", "ali_solubility_mol": "0.00000183", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.27", "silicos-it_solubility_mg": "0.0024", "silicos-it_solubility_mol": "0.00000541", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.68", "lipinski_violations": "1", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "1", "synthetic_accessibility": "3.05", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.053", "SASA": "703.674", "FOSA": "0", "FISA": "393.20", "PISA": "308.47", "WPSA": "1.989", "volume": "1214.3", "donorHB": "3", "accptHB": "10", "dip_2_V": "0.053409", "ACxDN_5_SA": "0.0246144", "glob": "0.782247", "QPpolrz": "40.894", "QPlogPC16": "15.209", "QPlogPoct": "25.152", "QPlogPw": "18.886", "QPlogPo_w": "0.187", "QPlogS": "-4.441", "CIQPlogS": "-5.27", "QPlogHERG": "-6.527", "QPPCaco": "1.85", "QPlogBB": "-4.138", "QPPMDCK": "0.564", "QPlogKp": "-7.008", "IP_eV": "9.869", "EA_eV": "1.973", "metab": "3", "QPlogKhsa": "-0.316", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "19.861", "SAfluorine": "0", "SAamideO": "0", "NandO": "12", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "0", "Jm": "1.58007E-0" }, { "gkdb_id": "GKA57-5g", "pdb_name": "GKA57-5g", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold of GK @ 10 mM Glc & 10 \u03bcM GKA (versus DMSO control)= 1.95\u00b10.07", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "Chitkara University & Amity Institute of Pharmacy (INDIA)", "primaryreference": "Grewal, A. S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. N-pyridin-2-yl benzamide analogues as allosteric activators of glucokinase: Design, synthesis, in vitro, in silico and in vivo evaluation. Chem. Biol. Drug Des. (2019)", "doi": "doi:10.1111\/cbdd.13423", "indexval": "1387", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "3-Nitro-5-[(4-nitrophenyl)sulfamoyl]-N-(pyridin-2-yl)benzamide", "smiles": "O=C(c1cc(cc(c1)S(=O)(=O)N)[N+](=O)[O-])Nc1nccc(c1)c1ccc(cc1)[N+](=O)[O-]", "inchi": "InChI=1S\/C18H13N5O7S\/c19-31(29,30)16-8-13(7-15(10-16)23(27)28)18(24)21-17-9-12(5-6-20-17)11-1-3-14(4-2-11)22(25)26\/h1-10H,(H2,19,29,30)(H,20,21,24)", "inchi-key": "RECYYEOWWUNOIR-UHFFFAOYSA-N", "molecularformula": "C18H13N5O7S", "molecularweight": "443.39", "heavyatoms": "31", "aromaticheavyatoms": "18", "stereocentres": "", "fractioncsp3": "0", "rotatablebonds": "7", "h-bondacceptors": "9", "h-bonddonors": "2", "molarrefractivity": "112.53", "tpsa": "202.1", "ilogp": "-0.37", "xlogp3": "1.87", "wlogp": "3.35", "mlogp": "-0.07", "silicos-it_logp": "-2.56", "consensus_logp": "0.45", "esol_logs": "-3.73", "esol_solubility_mg": "0.0817", "esol_solubility_mol": "0.000184", "esol_class": "Soluble", "ali_logs": "-5.74", "ali_solubility_mg": "0.000812", "ali_solubility_mol": "0.00000183", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.27", "silicos-it_solubility_mg": "0.0024", "silicos-it_solubility_mol": "0.00000541", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.68", "lipinski_violations": "1", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "1", "synthetic_accessibility": "3.05", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.408", "SASA": "706.248", "FOSA": "0", "FISA": "392.34", "PISA": "311.91", "WPSA": "1.989", "volume": "1215.96", "donorHB": "3", "accptHB": "10", "dip_2_V": "0.033774", "ACxDN_5_SA": "0.0245247", "glob": "0.780110", "QPpolrz": "40.993", "QPlogPC16": "15.25", "QPlogPoct": "24.91", "QPlogPw": "18.909", "QPlogPo_w": "0.204", "QPlogS": "-4.48", "CIQPlogS": "-5.27", "QPlogHERG": "-6.578", "QPPCaco": "1.885", "QPlogBB": "-4.152", "QPPMDCK": "0.576", "QPlogKp": "-6.98", "IP_eV": "9.896", "EA_eV": "1.973", "metab": "3", "QPlogKhsa": "-0.315", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "20.107", "SAfluorine": "0", "SAamideO": "0", "NandO": "12", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "0", "Jm": "1.5378E-06" }, { "gkdb_id": "GKA57-5h", "pdb_name": "GKA57-5h", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold of GK @ 10 mM Glc & 10 \u03bcM GKA (versus DMSO control)= 2.01\u00b10.08", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "Chitkara University & Amity Institute of Pharmacy (INDIA)", "primaryreference": "Grewal, A. S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. N-pyridin-2-yl benzamide analogues as allosteric activators of glucokinase: Design, synthesis, in vitro, in silico and in vivo evaluation. Chem. Biol. Drug Des. 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S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. N-pyridin-2-yl benzamide analogues as allosteric activators of glucokinase: Design, synthesis, in vitro, in silico and in vivo evaluation. Chem. Biol. Drug Des. (2019)", "doi": "doi:10.1111\/cbdd.13423", "indexval": "1389", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "3-(Ethylsulfamoyl)-5-nitro-N-(pyridin-2-yl)benzamide", "smiles": "CCc1ccnc(c1)NC(=O)c1cc(cc(c1)S(=O)(=O)N)[N+](=O)[O-]", "inchi": "InChI=1S\/C14H14N4O5S\/c1-2-9-3-4-16-13(5-9)17-14(19)10-6-11(18(20)21)8-12(7-10)24(15,22)23\/h3-8H,2H2,1H3,(H2,15,22,23)(H,16,17,19)", "inchi-key": "PTNUHADNYJADJV-UHFFFAOYSA-N", "molecularformula": "C14H14N4O5S", "molecularweight": "350.35", "heavyatoms": "24", "aromaticheavyatoms": "12", "stereocentres": "", "fractioncsp3": "0.14", "rotatablebonds": "6", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "88.04", "tpsa": "156.3", "ilogp": "0.83", "xlogp3": "1.21", "wlogp": "2.34", "mlogp": "-0.04", "silicos-it_logp": "-1.1", "consensus_logp": "0.65", "esol_logs": "-2.75", "esol_solubility_mg": "0.625", "esol_solubility_mol": "0.00178", "esol_class": "Soluble", "ali_logs": "-4.09", "ali_solubility_mg": "0.0285", "ali_solubility_mol": "0.0000813", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.24", "silicos-it_solubility_mg": "0.0201", "silicos-it_solubility_mol": "0.0000574", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.58", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "1", "synthetic_accessibility": "2.75", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.769", "SASA": "608.066", "FOSA": "129.27", "FISA": "296.21", "PISA": "180.59", "WPSA": "1.989", "volume": "1028.71", "donorHB": "3", "accptHB": "9", "dip_2_V": "0.112740", "ACxDN_5_SA": "0.0256361", "glob": "0.810483", "QPpolrz": "32.887", "QPlogPC16": "11.762", "QPlogPoct": "22.042", "QPlogPw": "16.362", "QPlogPo_w": "0.03", "QPlogS": "-3.417", "CIQPlogS": "-3.532", "QPlogHERG": "-5.46", "QPPCaco": "15.379", "QPlogBB": "-2.8", "QPPMDCK": "5.566", "QPlogKp": "-5.766", "IP_eV": "9.58", "EA_eV": "1.847", "metab": "4", "QPlogKhsa": "-0.5", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "48.364", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "12", "noncon": "0", "Jm": "0.00022949" }, { "gkdb_id": "GKA57-6a", "pdb_name": "GKA57-6a", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold of GK @ 10 mM Glc & 10 \u03bcM GKA (versus DMSO control)= 1.35\u00b10.07", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "Chitkara University & Amity Institute of Pharmacy (INDIA)", "primaryreference": "Grewal, A. S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. N-pyridin-2-yl benzamide analogues as allosteric activators of glucokinase: Design, synthesis, in vitro, in silico and in vivo evaluation. Chem. Biol. Drug Des. 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S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. N-pyridin-2-yl benzamide analogues as allosteric activators of glucokinase: Design, synthesis, in vitro, in silico and in vivo evaluation. Chem. Biol. Drug Des. (2019)", "doi": "doi:10.1111\/cbdd.13423", "indexval": "1391", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "3-[(2-Chlorophenyl)sulfamoyl]-5-nitro-N-(4-methylpyridin-2-yl)benzamide", "smiles": "CNS(=O)(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc1nccc(c1)c1ccccc1Cl", "inchi": "InChI=1S\/C19H15ClN4O5S\/c1-21-30(28,29)15-9-13(8-14(11-15)24(26)27)19(25)23-18-10-12(6-7-22-18)16-4-2-3-5-17(16)20\/h2-11,21H,1H3,(H,22,23,25)", "inchi-key": "QGJMPRQELDQHDY-UHFFFAOYSA-N", "molecularformula": "C19H15ClN4O5S", "molecularweight": "446.86", "heavyatoms": "30", "aromaticheavyatoms": "18", "stereocentres": "", "fractioncsp3": "0.05", "rotatablebonds": "7", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "113.61", "tpsa": "142.3", "ilogp": "1.51", "xlogp3": "3.07", "wlogp": "4.36", "mlogp": "1.46", "silicos-it_logp": "0.68", "consensus_logp": "2.22", "esol_logs": "-4.53", "esol_solubility_mg": "0.0133", "esol_solubility_mol": "0.0000297", "esol_class": "Moderately soluble", "ali_logs": "-5.73", "ali_solubility_mg": "0.000839", "ali_solubility_mol": "0.00000188", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.3", "silicos-it_solubility_mg": "0.0000225", "silicos-it_solubility_mol": "5.04E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.85", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "1", "synthetic_accessibility": "3.12", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.454", "SASA": "705.543", "FOSA": "62.958", "FISA": "257.73", "PISA": "326.97", "WPSA": "57.872", "volume": "1235.64", "donorHB": "2", "accptHB": "9", "dip_2_V": "0.088442", "ACxDN_5_SA": "0.0180399", "glob": "0.789292", "QPpolrz": "42.567", "QPlogPC16": "14.74", "QPlogPoct": "23.93", "QPlogPw": "15.885", "QPlogPo_w": "1.994", "QPlogS": "-5.15", "CIQPlogS": "-5.754", "QPlogHERG": "-6.501", "QPPCaco": "35.628", "QPlogBB": "-2.414", "QPPMDCK": "27.928", "QPlogKp": "-4.542", "IP_eV": "9.572", "EA_eV": "1.84", "metab": "2", "QPlogKhsa": "-0.044", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "66.394", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "9.08108E-0" }, { "gkdb_id": "GKA57-6c", "pdb_name": "GKA57-6c", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold of GK @ 10 mM Glc & 10 \u03bcM GKA (versus DMSO control)= 1.14\u00b10.06", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "Chitkara University & Amity Institute of Pharmacy (INDIA)", "primaryreference": "Grewal, A. S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. N-pyridin-2-yl benzamide analogues as allosteric activators of glucokinase: Design, synthesis, in vitro, in silico and in vivo evaluation. Chem. Biol. Drug Des. 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S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. N-pyridin-2-yl benzamide analogues as allosteric activators of glucokinase: Design, synthesis, in vitro, in silico and in vivo evaluation. Chem. Biol. Drug Des. (2019)", "doi": "doi:10.1111\/cbdd.13423", "indexval": "1393", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "3-[(4-Chlorophenyl)sulfamoyl]-5-nitro-N-(4-methylpyridin-2-yl)benzamide", "smiles": "CNS(=O)(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc1nccc(c1)c1ccc(cc1)Cl", "inchi": "InChI=1S\/C19H15ClN4O5S\/c1-21-30(28,29)17-9-14(8-16(11-17)24(26)27)19(25)23-18-10-13(6-7-22-18)12-2-4-15(20)5-3-12\/h2-11,21H,1H3,(H,22,23,25)", "inchi-key": "NYJNUSYFLMYFBC-UHFFFAOYSA-N", "molecularformula": "C19H15ClN4O5S", "molecularweight": "446.86", "heavyatoms": "30", "aromaticheavyatoms": "18", "stereocentres": "", "fractioncsp3": "0.05", "rotatablebonds": "7", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "113.61", "tpsa": "142.3", "ilogp": "1.36", "xlogp3": "3.07", "wlogp": "4.36", "mlogp": "1.46", "silicos-it_logp": "0.68", "consensus_logp": "2.18", "esol_logs": "-4.53", "esol_solubility_mg": "0.0133", "esol_solubility_mol": "0.0000297", "esol_class": "Moderately soluble", "ali_logs": "-5.73", "ali_solubility_mg": "0.000839", "ali_solubility_mol": "0.00000188", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.3", "silicos-it_solubility_mg": "0.0000225", "silicos-it_solubility_mol": "5.04E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.85", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "1", "synthetic_accessibility": "3.08", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "3.742", "SASA": "717.348", "FOSA": "73.083", "FISA": "258.04", "PISA": "312.71", "WPSA": "73.504", "volume": "1242.87", "donorHB": "2", "accptHB": "9", "dip_2_V": "0.011265", "ACxDN_5_SA": "0.017743", "glob": "0.779329", "QPpolrz": "42.72", "QPlogPC16": "14.852", "QPlogPoct": "22.938", "QPlogPw": "15.824", "QPlogPo_w": "2.069", "QPlogS": "-5.413", "CIQPlogS": "-5.754", "QPlogHERG": "-6.594", "QPPCaco": "35.387", "QPlogBB": "-2.45", "QPPMDCK": "33.766", "QPlogKp": "-4.598", "IP_eV": "9.523", "EA_eV": "1.849", "metab": "2", "QPlogKhsa": "-0.036", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "66.779", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "4.36524E-0" }, { "gkdb_id": "GKA57-6e", "pdb_name": "GKA57-6e", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold of GK @ 10 mM Glc & 10 \u03bcM GKA (versus DMSO control)= 1.11\u00b10.07", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "Chitkara University & Amity Institute of Pharmacy (INDIA)", "primaryreference": "Grewal, A. S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. N-pyridin-2-yl benzamide analogues as allosteric activators of glucokinase: Design, synthesis, in vitro, in silico and in vivo evaluation. Chem. Biol. Drug Des. (2019)", "doi": "doi:10.1111\/cbdd.13423", "indexval": "1394", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "3-Nitro-5-[(2-nitrophenyl)sulfamoyl]-N-(4-methylpyridin-2-yl)benzamide", "smiles": "CNS(=O)(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc1nccc(c1)c1ccccc1[N+](=O)[O-]", "inchi": "InChI=1S\/C19H15N5O7S\/c1-20-32(30,31)15-9-13(8-14(11-15)23(26)27)19(25)22-18-10-12(6-7-21-18)16-4-2-3-5-17(16)24(28)29\/h2-11,20H,1H3,(H,21,22,25)", "inchi-key": "ZROOLGUMPZOVTE-UHFFFAOYSA-N", "molecularformula": "C19H15N5O7S", "molecularweight": "457.42", "heavyatoms": "32", "aromaticheavyatoms": "18", "stereocentres": "", "fractioncsp3": "0.05", "rotatablebonds": "8", "h-bondacceptors": "9", "h-bonddonors": "2", "molarrefractivity": "117.43", "tpsa": "188.1", "ilogp": "0.74", "xlogp3": "2.27", "wlogp": "3.62", "mlogp": "0.16", "silicos-it_logp": "-2.1", "consensus_logp": "0.94", "esol_logs": "-3.99", "esol_solubility_mg": "0.0463", "esol_solubility_mol": "0.000101", "esol_class": "Soluble", "ali_logs": "-5.86", "ali_solubility_mg": "0.000634", "ali_solubility_mol": "0.00000138", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.05", "silicos-it_solubility_mg": "0.000407", "silicos-it_solubility_mol": "0.000000889", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.48", "lipinski_violations": "1", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "2", "synthetic_accessibility": "3.25", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.232", "SASA": "712.569", "FOSA": "62.851", "FISA": "332.81", "PISA": "314.91", "WPSA": "1.989", "volume": "1258.15", "donorHB": "2", "accptHB": "10", "dip_2_V": "0.067738", "ACxDN_5_SA": "0.0198467", "glob": "0.790973", "QPpolrz": "42.71", "QPlogPC16": "15.003", "QPlogPoct": "24.292", "QPlogPw": "17.076", "QPlogPo_w": "0.987", "QPlogS": "-4.534", "CIQPlogS": "-5.574", "QPlogHERG": "-6.416", "QPPCaco": "6.916", "QPlogBB": "-3.4", "QPPMDCK": "2.346", "QPlogKp": "-5.872", "IP_eV": "9.677", "EA_eV": "1.927", "metab": "3", "QPlogKhsa": "-0.21", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "34.797", "SAfluorine": "0", "SAamideO": "0", "NandO": "12", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "0", "Jm": "1.79646E-0" }, { "gkdb_id": "GKA57-6f", "pdb_name": "GKA57-6f", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold of GK @ 10 mM Glc & 10 \u03bcM GKA (versus DMSO control)= 1.19\u00b10.04", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "Chitkara University & Amity Institute of Pharmacy (INDIA)", "primaryreference": "Grewal, A. S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. N-pyridin-2-yl benzamide analogues as allosteric activators of glucokinase: Design, synthesis, in vitro, in silico and in vivo evaluation. Chem. Biol. Drug Des. (2019)", "doi": "doi:10.1111\/cbdd.13423", "indexval": "1395", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "3-Nitro-5-[(3-nitrophenyl)sulfamoyl]-N-(4-methylpyridin-2-yl)benzamide", "smiles": "CNS(=O)(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc1nccc(c1)c1cccc(c1)[N+](=O)[O-]", "inchi": "InChI=1S\/C19H15N5O7S\/c1-20-32(30,31)17-9-14(8-16(11-17)24(28)29)19(25)22-18-10-13(5-6-21-18)12-3-2-4-15(7-12)23(26)27\/h2-11,20H,1H3,(H,21,22,25)", "inchi-key": "ODJKRYLGXAFHJF-UHFFFAOYSA-N", "molecularformula": "C19H15N5O7S", "molecularweight": "457.42", "heavyatoms": "32", "aromaticheavyatoms": "18", "stereocentres": "", "fractioncsp3": "0.05", "rotatablebonds": "8", "h-bondacceptors": "9", "h-bonddonors": "2", "molarrefractivity": "117.43", "tpsa": "188.1", "ilogp": "0.7", "xlogp3": "2.27", "wlogp": "3.62", "mlogp": "0.16", "silicos-it_logp": "-2.1", "consensus_logp": "0.93", "esol_logs": "-3.99", "esol_solubility_mg": "0.0463", "esol_solubility_mol": "0.000101", "esol_class": "Soluble", "ali_logs": "-5.86", "ali_solubility_mg": "0.000634", "ali_solubility_mol": "0.00000138", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.05", "silicos-it_solubility_mg": "0.000407", "silicos-it_solubility_mol": "0.000000889", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.48", "lipinski_violations": "1", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "2", "synthetic_accessibility": "3.17", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.823", "SASA": "728.757", "FOSA": "73.191", "FISA": "354.69", "PISA": "298.88", "WPSA": "1.988", "volume": "1268.76", "donorHB": "2", "accptHB": "10", "dip_2_V": "0.076057", "ACxDN_5_SA": "0.0194058", "glob": "0.777743", "QPpolrz": "42.982", "QPlogPC16": "15.189", "QPlogPoct": "24.526", "QPlogPw": "17.154", "QPlogPo_w": "0.866", "QPlogS": "-4.797", "CIQPlogS": "-5.574", "QPlogHERG": "-6.554", "QPPCaco": "4.288", "QPlogBB": "-3.763", "QPPMDCK": "1.4", "QPlogKp": "-6.332", "IP_eV": "9.816", "EA_eV": "1.94", "metab": "3", "QPlogKhsa": "-0.199", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "30.376", "SAfluorine": "0", "SAamideO": "0", "NandO": "12", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "0", "Jm": "3.40296E-0" }, { "gkdb_id": "GKA57-6g", "pdb_name": "GKA57-6g", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold of GK @ 10 mM Glc & 10 \u03bcM GKA (versus DMSO control)= 1.3\u00b10.06", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "Chitkara University & Amity Institute of Pharmacy (INDIA)", "primaryreference": "Grewal, A. S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. N-pyridin-2-yl benzamide analogues as allosteric activators of glucokinase: Design, synthesis, in vitro, in silico and in vivo evaluation. Chem. Biol. Drug Des. (2019)", "doi": "doi:10.1111\/cbdd.13423", "indexval": "1396", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "3-Nitro-5-[(4-nitrophenyl)sulfamoyl]-N-(4-methylpyridin-2-yl)benzamide", "smiles": "CNS(=O)(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc1nccc(c1)c1ccc(cc1)[N+](=O)[O-]", "inchi": "InChI=1S\/C19H15N5O7S\/c1-20-32(30,31)17-9-14(8-16(11-17)24(28)29)19(25)22-18-10-13(6-7-21-18)12-2-4-15(5-3-12)23(26)27\/h2-11,20H,1H3,(H,21,22,25)", "inchi-key": "RKPKATWCBMBKCN-UHFFFAOYSA-N", "molecularformula": "C19H15N5O7S", "molecularweight": "457.42", "heavyatoms": "32", "aromaticheavyatoms": "18", "stereocentres": "", "fractioncsp3": "0.05", "rotatablebonds": "8", "h-bondacceptors": "9", "h-bonddonors": "2", "molarrefractivity": "117.43", "tpsa": "188.1", "ilogp": "0.96", "xlogp3": "2.27", "wlogp": "3.62", "mlogp": "0.16", "silicos-it_logp": "-2.1", "consensus_logp": "0.98", "esol_logs": "-3.99", "esol_solubility_mg": "0.0463", "esol_solubility_mol": "0.000101", "esol_class": "Soluble", "ali_logs": "-5.86", "ali_solubility_mg": "0.000634", "ali_solubility_mol": "0.00000138", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.05", "silicos-it_solubility_mg": "0.000407", "silicos-it_solubility_mol": "0.000000889", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.48", "lipinski_violations": "1", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "2", "synthetic_accessibility": "3.17", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.056", "SASA": "730.079", "FOSA": "73.083", "FISA": "354.32", "PISA": "300.68", "WPSA": "1.988", "volume": "1269.04", "donorHB": "2", "accptHB": "10", "dip_2_V": "0.028902", "ACxDN_5_SA": "0.0193707", "glob": "0.776447", "QPpolrz": "43.01", "QPlogPC16": "15.207", "QPlogPoct": "23.885", "QPlogPw": "17.167", "QPlogPo_w": "0.871", "QPlogS": "-4.818", "CIQPlogS": "-5.574", "QPlogHERG": "-6.583", "QPPCaco": "4.323", "QPlogBB": "-3.772", "QPPMDCK": "1.412", "QPlogKp": "-6.318", "IP_eV": "9.881", "EA_eV": "1.952", "metab": "3", "QPlogKhsa": "-0.199", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "30.467", "SAfluorine": "0", "SAamideO": "0", "NandO": "12", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "0", "Jm": "3.33784E-0" }, { "gkdb_id": "GKA57-6h", "pdb_name": "GKA57-6h", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold of GK @ 10 mM Glc & 10 \u03bcM GKA (versus DMSO control)= 1.51\u00b10.1", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "Chitkara University & Amity Institute of Pharmacy (INDIA)", "primaryreference": "Grewal, A. S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. N-pyridin-2-yl benzamide analogues as allosteric activators of glucokinase: Design, synthesis, in vitro, in silico and in vivo evaluation. Chem. Biol. Drug Des. (2019)", "doi": "doi:10.1111\/cbdd.13423", "indexval": "1397", "pubchem_id": "", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "3-(Benzylsulfamoyl)-5-nitro-N-(4-methylpyridin-2-yl)benzamide", "smiles": "CNS(=O)(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc1nccc(c1)Cc1ccccc1", "inchi": "InChI=1S\/C20H18N4O5S\/c1-21-30(28,29)18-12-16(11-17(13-18)24(26)27)20(25)23-19-10-15(7-8-22-19)9-14-5-3-2-4-6-14\/h2-8,10-13,21H,9H2,1H3,(H,22,23,25)", "inchi-key": "GXIGNJUEJBSXNC-UHFFFAOYSA-N", "molecularformula": "C20H18N4O5S", "molecularweight": "426.45", "heavyatoms": "30", "aromaticheavyatoms": "18", "stereocentres": "", "fractioncsp3": "0.1", "rotatablebonds": "8", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "112.62", "tpsa": "142.3", "ilogp": "1.41", "xlogp3": "2.74", "wlogp": "3.63", "mlogp": "1.19", "silicos-it_logp": "0.42", "consensus_logp": "1.88", "esol_logs": "-4.13", "esol_solubility_mg": "0.0319", "esol_solubility_mol": "0.0000748", "esol_class": "Moderately soluble", "ali_logs": "-5.38", "ali_solubility_mg": "0.00176", "ali_solubility_mol": "0.00000413", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.11", "silicos-it_solubility_mg": "0.0000334", "silicos-it_solubility_mol": "7.83E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.96", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "2", "synthetic_accessibility": "3.18", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.376", "SASA": "718.044", "FOSA": "112.41", "FISA": "257.66", "PISA": "345.97", "WPSA": "1.988", "volume": "1253.43", "donorHB": "2", "accptHB": "9", "dip_2_V": "0.070129", "ACxDN_5_SA": "0.0177258", "glob": "0.782976", "QPpolrz": "42.818", "QPlogPC16": "14.67", "QPlogPoct": "23.462", "QPlogPw": "15.804", "QPlogPo_w": "1.905", "QPlogS": "-4.949", "CIQPlogS": "-5.354", "QPlogHERG": "-6.694", "QPPCaco": "35.683", "QPlogBB": "-2.656", "QPPMDCK": "13.824", "QPlogKp": "-4.377", "IP_eV": "9.568", "EA_eV": "1.928", "metab": "3", "QPlogKhsa": "-0.049", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "65.888", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.00020089" }, { "gkdb_id": "GKA57-6i", "pdb_name": "GKA57-6i", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold of GK @ 10 mM Glc & 10 \u03bcM GKA (versus DMSO control)= 1.02\u00b10.08", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "Chitkara University & Amity Institute of Pharmacy (INDIA)", "primaryreference": "Grewal, A. S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. N-pyridin-2-yl benzamide analogues as allosteric activators of glucokinase: Design, synthesis, in vitro, in silico and in vivo evaluation. Chem. Biol. Drug Des. 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S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. Design, synthesis and evaluation of novel 3,5-disubstituted benzamide derivatives as allosteric glucokinase activators. BMC Chem. 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S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. Design, synthesis and evaluation of novel 3,5-disubstituted benzamide derivatives as allosteric glucokinase activators. BMC Chem. 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S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. Design, synthesis and evaluation of novel 3,5-disubstituted benzamide derivatives as allosteric glucokinase activators. BMC Chem. 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S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. Design, synthesis and evaluation of novel 3,5-disubstituted benzamide derivatives as allosteric glucokinase activators. BMC Chem. (2019)", "doi": "doi:10.1186\/s13065-019-0532-8", "indexval": "1402", "pubchem_id": "137321392", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "3-[(4-chlorophenyl)sulfamoyl]-5-nitro-N-pyrimidin-2-ylbenzamide", "smiles": "Clc1ccc(cc1)NS(=O)(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc1ncccn1", "inchi": "InChI=1S\/C17H12ClN5O5S\/c18-12-2-4-13(5-3-12)22-29(27,28)15-9-11(8-14(10-15)23(25)26)16(24)21-17-19-6-1-7-20-17\/h1-10,22H,(H,19,20,21,24)", "inchi-key": "OGEAFOKJCCKCSO-UHFFFAOYSA-N", "molecularformula": "C17H12ClN5O5S", "molecularweight": "433.83", "heavyatoms": "29", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0", "rotatablebonds": "7", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "107.19", "tpsa": "155.2", "ilogp": "1.28", "xlogp3": "2.35", "wlogp": "3.79", "mlogp": "0.9", "silicos-it_logp": "-0.39", "consensus_logp": "1.59", "esol_logs": "-4.01", "esol_solubility_mg": "0.0426", "esol_solubility_mol": "0.0000983", "esol_class": "Moderately soluble", "ali_logs": "-5.25", "ali_solubility_mg": "0.00244", "ali_solubility_mol": "0.00000562", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.55", "silicos-it_solubility_mg": "0.000122", "silicos-it_solubility_mol": "0.000000281", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.28", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "1", "synthetic_accessibility": "2.95", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "Yes", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.973", "SASA": "696.262", "FOSA": "0", "FISA": "255.88", "PISA": "368.07", "WPSA": "72.303", "volume": "1191.37", "donorHB": "2", "accptHB": "10", "dip_2_V": "0.067584", "ACxDN_5_SA": "0.0203115", "glob": "0.780591", "QPpolrz": "41.187", "QPlogPC16": "14.708", "QPlogPoct": "23.78", "QPlogPw": "17.12", "QPlogPo_w": "1.435", "QPlogS": "-4.741", "CIQPlogS": "-5.114", "QPlogHERG": "-6.838", "QPPCaco": "37.095", "QPlogBB": "-2.42", "QPPMDCK": "34.997", "QPlogKp": "-4.363", "IP_eV": "9.182", "EA_eV": "1.99", "metab": "3", "QPlogKhsa": "-0.342", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "63.433", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.00034166" }, { "gkdb_id": "GKA58-5e", "pdb_name": "GKA58-5e", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Activation fold of GK @ 10 mM Glc & 10 \u03bcM GKA (versus DMSO control)= 1.49\u00b10.07", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "Chitkara University & Amity Institute of Pharmacy (INDIA)", "primaryreference": "Grewal, A. S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. Design, synthesis and evaluation of novel 3,5-disubstituted benzamide derivatives as allosteric glucokinase activators. BMC Chem. 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S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. Design, synthesis and evaluation of novel 3,5-disubstituted benzamide derivatives as allosteric glucokinase activators. BMC Chem. 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S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. Design, synthesis and evaluation of novel 3,5-disubstituted benzamide derivatives as allosteric glucokinase activators. BMC Chem. 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S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. Design, synthesis and evaluation of novel 3,5-disubstituted benzamide derivatives as allosteric glucokinase activators. BMC Chem. 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S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. Design, synthesis and evaluation of novel 3,5-disubstituted benzamide derivatives as allosteric glucokinase activators. BMC Chem. 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S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. Design, synthesis and evaluation of novel 3,5-disubstituted benzamide derivatives as allosteric glucokinase activators. BMC Chem. 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S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. Design, synthesis and evaluation of novel 3,5-disubstituted benzamide derivatives as allosteric glucokinase activators. BMC Chem. 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S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. Design, synthesis and evaluation of novel 3,5-disubstituted benzamide derivatives as allosteric glucokinase activators. BMC Chem. 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S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. Design, synthesis and evaluation of novel 3,5-disubstituted benzamide derivatives as allosteric glucokinase activators. BMC Chem. 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S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. Design, synthesis and evaluation of novel 3,5-disubstituted benzamide derivatives as allosteric glucokinase activators. BMC Chem. 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S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. Design, synthesis and evaluation of novel 3,5-disubstituted benzamide derivatives as allosteric glucokinase activators. BMC Chem. 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S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. Design, synthesis and evaluation of novel 3,5-disubstituted benzamide derivatives as allosteric glucokinase activators. BMC Chem. 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S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. Design, synthesis and evaluation of novel 3,5-disubstituted benzamide derivatives as allosteric glucokinase activators. BMC Chem. 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S., Kharb, R., Prasad, D. N., Dua, J. S. & Lather, V. Design, synthesis and evaluation of novel 3,5-disubstituted benzamide derivatives as allosteric glucokinase activators. BMC Chem. 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J. et al. Discovery and preclinical development of AR453588 as an anti-diabetic glucokinase activator. Bioorganic Med. Chem. 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J. et al. Discovery and preclinical development of AR453588 as an anti-diabetic glucokinase activator. Bioorganic Med. Chem. 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J. et al. Discovery and preclinical development of AR453588 as an anti-diabetic glucokinase activator. Bioorganic Med. Chem. 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J. et al. Discovery and preclinical development of AR453588 as an anti-diabetic glucokinase activator. Bioorganic Med. Chem. 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J. et al. Discovery and preclinical development of AR453588 as an anti-diabetic glucokinase activator. Bioorganic Med. Chem. 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J. et al. Discovery and preclinical development of AR453588 as an anti-diabetic glucokinase activator. Bioorganic Med. Chem. 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J. et al. Discovery and preclinical development of AR453588 as an anti-diabetic glucokinase activator. Bioorganic Med. Chem. 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J. et al. Discovery and preclinical development of AR453588 as an anti-diabetic glucokinase activator. Bioorganic Med. Chem. 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J. et al. Discovery and preclinical development of AR453588 as an anti-diabetic glucokinase activator. Bioorganic Med. Chem. 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J. et al. Discovery and preclinical development of AR453588 as an anti-diabetic glucokinase activator. Bioorganic Med. Chem. 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Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Design, synthesis, and pharmacological evaluation of 2-(4-sulfonylphenyl)-2-[(E)-pyrrolidin-1-ylimino]-N-thiazoleacetamides as glucokinase activators. Bioorganic Med. Chem. Lett. 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Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Design, synthesis, and pharmacological evaluation of 2-(4-sulfonylphenyl)-2-[(E)-pyrrolidin-1-ylimino]-N-thiazoleacetamides as glucokinase activators. Bioorganic Med. Chem. Lett. 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Design, synthesis, and pharmacological evaluation of 2-(4-sulfonylphenyl)-2-[(E)-pyrrolidin-1-ylimino]-N-thiazoleacetamides as glucokinase activators. Bioorganic Med. Chem. Lett. 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Design, synthesis, and pharmacological evaluation of 2-(4-sulfonylphenyl)-2-[(E)-pyrrolidin-1-ylimino]-N-thiazoleacetamides as glucokinase activators. Bioorganic Med. Chem. Lett. 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Design, synthesis, and pharmacological evaluation of 2-(4-sulfonylphenyl)-2-[(E)-pyrrolidin-1-ylimino]-N-thiazoleacetamides as glucokinase activators. Bioorganic Med. Chem. Lett. 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Design, synthesis, and pharmacological evaluation of 2-(4-sulfonylphenyl)-2-[(E)-pyrrolidin-1-ylimino]-N-thiazoleacetamides as glucokinase activators. Bioorganic Med. Chem. Lett. (2020)", "doi": "doi:10.1016\/j.bmcl.2020.127249", "indexval": "1473", "pubchem_id": "156012575", "chembl_id": "CHEMBL4637653", "zinc_id": "", "bindingdb id": "BDBM50543894", "iupac name": "(2E)-2-(4-cyclopropylsulfonylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-pyrrolidin-1-yliminoacetamide", "smiles": "Cc1nnc(s1)NC(=O)\/C(=N\/N1CCCC1)\/c1ccc(cc1)S(=O)(=O)C1CC1", "inchi": "InChI=1S\/C18H21N5O3S2\/c1-12-20-21-18(27-12)19-17(24)16(22-23-10-2-3-11-23)13-4-6-14(7-5-13)28(25,26)15-8-9-15\/h4-7,15H,2-3,8-11H2,1H3,(H,19,21,24)\/b22-16+", "inchi-key": "WIKVHIKBCYBPHW-CJLVFECKSA-N", "molecularformula": "C18H21N5O3S2", "molecularweight": "419.52", "heavyatoms": "28", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.44", "rotatablebonds": "7", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "111.88", "tpsa": "141.2", "ilogp": "2.23", "xlogp3": "2.83", "wlogp": "2.67", "mlogp": "1.56", "silicos-it_logp": "2.86", "consensus_logp": "2.43", "esol_logs": "-4.05", "esol_solubility_mg": "0.0372", "esol_solubility_mol": "0.0000886", "esol_class": "Moderately soluble", "ali_logs": "-5.45", "ali_solubility_mg": "0.00148", "ali_solubility_mol": "0.00000352", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.79", "silicos-it_solubility_mg": "0.00673", "silicos-it_solubility_mol": "0.000016", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.85", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "3.73", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "2", "CNS": "-2", "dipole": "8.338", "SASA": "717.547", "FOSA": "413.88", "FISA": "164.16", "PISA": "92.284", "WPSA": "47.221", "volume": "1264.46", "donorHB": "1", "accptHB": "11", "dip_2_V": "0.054984", "ACxDN_5_SA": "0.01533", "glob": "0.788110", "QPpolrz": "40.837", "QPlogPC16": "12.405", "QPlogPoct": "21.562", "QPlogPw": "13.962", "QPlogPo_w": "1.72", "QPlogS": "-4.252", "CIQPlogS": "-3.823", "QPlogHERG": "-5.401", "QPPCaco": "274.886", "QPlogBB": "-1.505", "QPPMDCK": "222.237", "QPlogKp": "-3.548", "IP_eV": "9.671", "EA_eV": "1.192", "metab": "2", "QPlogKhsa": "-0.471", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "80.671", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "3", "in56": "16", "noncon": "7", "Jm": "0.00664916" }, { "gkdb_id": "GKA61-5g", "pdb_name": "GKA61-5g", "ec50_2.5": "", "ec50_5": "0.7", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2020", "companyinstitution": "Mitsubishi Tanabe Pharma Corporation (Osaka, JAPAN)", "primaryreference": "Sugama, H. et al. Design, synthesis, and pharmacological evaluation of 2-(4-sulfonylphenyl)-2-[(E)-pyrrolidin-1-ylimino]-N-thiazoleacetamides as glucokinase activators. Bioorganic Med. Chem. Lett. (2020)", "doi": "doi:10.1016\/j.bmcl.2020.127249", "indexval": "1474", "pubchem_id": "147486984", "chembl_id": "", "zinc_id": "ZINC000201150277", "bindingdb id": "", "iupac name": "(2Z)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-2-pyrrolidin-1-yliminoacetamide", "smiles": "CN1CCN(CC1)Cc1cnc(s1)NC(=O)\/C(=N\/N1CCCC1)\/c1ccc(cc1)S(=O)(=O)C1CC1", "inchi": "InChI=1S\/C24H32N6O3S2\/c1-28-12-14-29(15-13-28)17-19-16-25-24(34-19)26-23(31)22(27-30-10-2-3-11-30)18-4-6-20(7-5-18)35(32,33)21-8-9-21\/h4-7,16,21H,2-3,8-15,17H2,1H3,(H,25,26,31)\/b27-22+", "inchi-key": "FETSDWZQMXCKMK-HPNDGRJYSA-N", "molecularformula": "C24H32N6O3S2", "molecularweight": "516.68", "heavyatoms": "35", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.54", "rotatablebonds": "9", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "149.63", "tpsa": "134.8", "ilogp": "3.33", "xlogp3": "2.7", "wlogp": "1.8", "mlogp": "1.3", "silicos-it_logp": "2.82", "consensus_logp": "2.39", "esol_logs": "-4.38", "esol_solubility_mg": "0.0214", "esol_solubility_mol": "0.0000414", "esol_class": "Moderately soluble", "ali_logs": "-5.18", "ali_solubility_mg": "0.00338", "ali_solubility_mol": "0.00000654", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.25", "silicos-it_solubility_mg": "0.0029", "silicos-it_solubility_mol": "0.00000561", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.53", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "4.36", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "2", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "2", "CNS": "0", "dipole": "7.989", "SASA": "874.639", "FOSA": "574.71", "FISA": "148.50", "PISA": "119.64", "WPSA": "31.774", "volume": "1585.55", "donorHB": "1", "accptHB": "14.5", "dip_2_V": "0.040253", "ACxDN_5_SA": "0.0165783", "glob": "0.751836", "QPpolrz": "52.664", "QPlogPC16": "15.641", "QPlogPoct": "27.126", "QPlogPw": "17.421", "QPlogPo_w": "1.193", "QPlogS": "-2.689", "CIQPlogS": "-2.312", "QPlogHERG": "-7.57", "QPPCaco": "24.068", "QPlogBB": "-0.855", "QPPMDCK": "16.095", "QPlogKp": "-7.096", "IP_eV": "9.183", "EA_eV": "1.084", "metab": "4", "QPlogKhsa": "-0.506", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "45.696", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "3", "in56": "22", "noncon": "11", "Jm": "8.47019E-0" }, { "gkdb_id": "GKA61-5h", "pdb_name": "GKA61-5h", "ec50_2.5": "", "ec50_5": "1.92", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2020", "companyinstitution": "Mitsubishi Tanabe Pharma Corporation (Osaka, JAPAN)", "primaryreference": "Sugama, H. et al. Design, synthesis, and pharmacological evaluation of 2-(4-sulfonylphenyl)-2-[(E)-pyrrolidin-1-ylimino]-N-thiazoleacetamides as glucokinase activators. Bioorganic Med. Chem. Lett. 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Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.01.053", "indexval": "120", "pubchem_id": "16770707", "chembl_id": "CHEMBL446928", "zinc_id": "ZINC000020155240", "bindingdb id": "BDBM50248270", "iupac name": "2-amino-5-chloro-N-(1,3-thiazol-2-yl)benzamide", "smiles": "Clc1ccc(c(c1)C(=O)Nc1nccs1)N", "inchi": "InChI=1S\/C10H8ClN3OS\/c11-6-1-2-8(12)7(5-6)9(15)14-10-13-3-4-16-10\/h1-5H,12H2,(H,13,14,15)", "inchi-key": "ILDZIVGXUSUVJE-UHFFFAOYSA-N", "molecularformula": "C10H8ClN3OS", "molecularweight": "253.71", "heavyatoms": "16", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0", "rotatablebonds": "3", "h-bondacceptors": "2", "h-bonddonors": "2", "molarrefractivity": "65.74", "tpsa": "96.25", "ilogp": "1.27", "xlogp3": "2.62", "wlogp": "2.45", "mlogp": "1.32", "silicos-it_logp": "2.63", "consensus_logp": "2.06", "esol_logs": "-3.37", "esol_solubility_mg": "0.107", "esol_solubility_mol": "0.000422", "esol_class": "Soluble", "ali_logs": "-4.29", "ali_solubility_mg": "0.013", "ali_solubility_mol": "0.0000511", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.07", "silicos-it_solubility_mg": "0.0214", "silicos-it_solubility_mol": "0.0000845", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-5.99", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "0", "synthetic_accessibility": "2.12", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "1.117", "SASA": "458.633", "FOSA": "0", "FISA": "106.07", "PISA": "229.01", "WPSA": "123.54", "volume": "743.536", "donorHB": "2", "accptHB": "4", "dip_2_V": "0.001676", "ACxDN_5_SA": "0.0123342", "glob": "0.865434", "QPpolrz": "23.863", "QPlogPC16": "8.699", "QPlogPoct": "13.171", "QPlogPw": "9.353", "QPlogPo_w": "2.151", "QPlogS": "-3.294", "CIQPlogS": "-3.4", "QPlogHERG": "-4.802", "QPPCaco": "977.168", "QPlogBB": "-0.258", "QPPMDCK": "2292.30", "QPlogKp": "-2.38", "IP_eV": "8.35", "EA_eV": "0.956", "metab": "2", "QPlogKhsa": "-0.256", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "93.053", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "0", "in34": "0", "in56": "11", "noncon": "0", "Jm": "0.53809674" }, { "gkdb_id": "GKA6-1b", "pdb_name": "GKA6-1b", "ec50_2.5": "6.5", "ec50_5": "", "ec50_10": "1.4", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Nishimura, T. et al. Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.01.053", "indexval": "121", "pubchem_id": "20119572", "chembl_id": "CHEMBL474748", "zinc_id": "ZINC000019390700", "bindingdb id": "BDBM50248271", "iupac name": "2-amino-5-chloro-N-(4-methyl-1,3-thiazol-2-yl)benzamide", "smiles": "Clc1ccc(c(c1)C(=O)Nc1scc(n1)C)N", "inchi": "InChI=1S\/C11H10ClN3OS\/c1-6-5-17-11(14-6)15-10(16)8-4-7(12)2-3-9(8)13\/h2-5H,13H2,1H3,(H,14,15,16)", "inchi-key": "GZPQAGAJKZLLAW-UHFFFAOYSA-N", "molecularformula": "C11H10ClN3OS", "molecularweight": "267.73", "heavyatoms": "17", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.09", "rotatablebonds": "3", "h-bondacceptors": "2", "h-bonddonors": "2", "molarrefractivity": "70.71", "tpsa": "96.25", "ilogp": "1.86", "xlogp3": "3.02", "wlogp": "2.76", "mlogp": "1.6", "silicos-it_logp": "3.1", "consensus_logp": "2.47", "esol_logs": "-3.68", "esol_solubility_mg": "0.0555", "esol_solubility_mol": "0.000207", "esol_class": "Soluble", "ali_logs": "-4.71", "ali_solubility_mg": "0.00527", "ali_solubility_mol": "0.0000197", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.46", "silicos-it_solubility_mg": "0.00935", "silicos-it_solubility_mol": "0.0000349", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-5.79", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "0", "synthetic_accessibility": "2.28", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "0.563", "SASA": "493.51", "FOSA": "92.957", "FISA": "99.446", "PISA": "177.56", "WPSA": "123.54", "volume": "805.908", "donorHB": "2", "accptHB": "4", "dip_2_V": "0.000392", "ACxDN_5_SA": "0.0114625", "glob": "0.848644", "QPpolrz": "25.868", "QPlogPC16": "8.839", "QPlogPoct": "13.701", "QPlogPw": "9.042", "QPlogPo_w": "2.504", "QPlogS": "-3.868", "CIQPlogS": "-3.669", "QPlogHERG": "-4.828", "QPPCaco": "1129.41", "QPlogBB": "-0.235", "QPPMDCK": "2680.65", "QPlogKp": "-2.439", "IP_eV": "8.34", "EA_eV": "0.897", "metab": "3", "QPlogKhsa": "-0.112", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "96.25", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "0", "in34": "0", "in56": "11", "noncon": "0", "Jm": "0.13225615" }, { "gkdb_id": "GKA6-2", "pdb_name": "GKA6-2", "ec50_2.5": "Not active (EC50 = >30\u03bcM)", "ec50_5": "", "ec50_10": "Not active (EC50 = >30\u03bcM)", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Nishimura, T. et al. Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.01.053", "indexval": "122", "pubchem_id": "847246", "chembl_id": "CHEMBL474749", "zinc_id": "ZINC000000380698", "bindingdb id": "BDBM50248272", "iupac name": "2-amino-N-(1,3-thiazol-2-yl)benzamide", "smiles": "O=C(c1ccccc1N)Nc1nccs1", "inchi": "InChI=1S\/C10H9N3OS\/c11-8-4-2-1-3-7(8)9(14)13-10-12-5-6-15-10\/h1-6H,11H2,(H,12,13,14)", "inchi-key": "DVXPHPFMFVWGJV-UHFFFAOYSA-N", "molecularformula": "C10H9N3OS", "molecularweight": "219.26", "heavyatoms": "15", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0", "rotatablebonds": "3", "h-bondacceptors": "2", "h-bonddonors": "2", "molarrefractivity": "60.73", "tpsa": "96.25", "ilogp": "1.47", "xlogp3": "1.99", "wlogp": "1.79", "mlogp": "0.76", "silicos-it_logp": "1.99", "consensus_logp": "1.6", "esol_logs": "-2.8", "esol_solubility_mg": "0.349", "esol_solubility_mol": "0.00159", "esol_class": "Soluble", "ali_logs": "-3.64", "ali_solubility_mg": "0.0505", "ali_solubility_mol": "0.00023", "ali_class": "Soluble", "silicos-it_logsw": "-3.46", "silicos-it_solubility_mg": "0.076", "silicos-it_solubility_mol": "0.000347", "silicos-it_class": "Soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-6.22", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "2.02", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "3.427", "SASA": "434.841", "FOSA": "0", "FISA": "106.23", "PISA": "276.55", "WPSA": "52.045", "volume": "699.561", "donorHB": "2", "accptHB": "4", "dip_2_V": "0.016786", "ACxDN_5_SA": "0.013009", "glob": "0.876431", "QPpolrz": "22.557", "QPlogPC16": "8.148", "QPlogPoct": "12.667", "QPlogPw": "9.595", "QPlogPo_w": "1.656", "QPlogS": "-2.599", "CIQPlogS": "-2.754", "QPlogHERG": "-4.85", "QPPCaco": "973.734", "QPlogBB": "-0.412", "QPPMDCK": "926.739", "QPlogKp": "-2.215", "IP_eV": "8.274", "EA_eV": "0.893", "metab": "3", "QPlogKhsa": "-0.354", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "90.13", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "0", "in34": "0", "in56": "11", "noncon": "0", "Jm": "3.36556798" }, { "gkdb_id": "GKA6-20", "pdb_name": "GKA6-20", "ec50_2.5": "0.64", "ec50_5": "", "ec50_10": "0.18", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Nishimura, T. et al. Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.01.053", "indexval": "140", "pubchem_id": "44565040", "chembl_id": "CHEMBL489711", "zinc_id": "ZINC000040423445", "bindingdb id": "BDBM50248444", "iupac name": "2-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide", "smiles": "Cc1nsc(n1)NC(=O)c1cc(ccc1N)Sc1nncn1C", "inchi": "InChI=1S\/C13H13N7OS2\/c1-7-16-12(23-19-7)17-11(21)9-5-8(3-4-10(9)14)22-13-18-15-6-20(13)2\/h3-6H,14H2,1-2H3,(H,16,17,19,21)", "inchi-key": "AZMDKDLMECFFMX-UHFFFAOYSA-N", "molecularformula": "C13H13N7OS2", "molecularweight": "347.42", "heavyatoms": "23", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.15", "rotatablebonds": "5", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "88.9", "tpsa": "165.1", "ilogp": "1.3", "xlogp3": "2.1", "wlogp": "1.78", "mlogp": "0.75", "silicos-it_logp": "1.51", "consensus_logp": "1.49", "esol_logs": "-3.5", "esol_solubility_mg": "0.109", "esol_solubility_mol": "0.000315", "esol_class": "Soluble", "ali_logs": "-5.2", "ali_solubility_mg": "0.0022", "ali_solubility_mol": "0.00000633", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.08", "silicos-it_solubility_mg": "0.0286", "silicos-it_solubility_mol": "0.0000822", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-6.93", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "0", "synthetic_accessibility": "2.89", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.955", "SASA": "598.744", "FOSA": "167.74", "FISA": "184.16", "PISA": "155.61", "WPSA": "91.221", "volume": "1026.80", "donorHB": "2", "accptHB": "7", "dip_2_V": "0.078099", "ACxDN_5_SA": "0.0165338", "glob": "0.822084", "QPpolrz": "33.214", "QPlogPC16": "11.194", "QPlogPoct": "19.069", "QPlogPw": "12.224", "QPlogPo_w": "1.876", "QPlogS": "-4.331", "CIQPlogS": "-4.45", "QPlogHERG": "-5.153", "QPPCaco": "177.616", "QPlogBB": "-1.331", "QPPMDCK": "241.456", "QPlogKp": "-3.885", "IP_eV": "8.685", "EA_eV": "1.177", "metab": "2", "QPlogKhsa": "-0.138", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "78.194", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "0", "Jm": "0.00210911" }, { "gkdb_id": "GKA6-21", "pdb_name": "GKA6-21", "ec50_2.5": "1.2", "ec50_5": "", "ec50_10": "0.23", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Nishimura, T. et al. Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.01.053", "indexval": "141", "pubchem_id": "44565041", "chembl_id": "CHEMBL505096", "zinc_id": "ZINC000040833923", "bindingdb id": "BDBM50248445", "iupac name": "2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylbenzamide", "smiles": "O=C(c1cc(ccc1N)Sc1nncn1C)Nc1ccccn1", "inchi": "InChI=1S\/C15H14N6OS\/c1-21-9-18-20-15(21)23-10-5-6-12(16)11(8-10)14(22)19-13-4-2-3-7-17-13\/h2-9H,16H2,1H3,(H,17,19,22)", "inchi-key": "TYXKKHYHRXJCGS-UHFFFAOYSA-N", "molecularformula": "C15H14N6OS", "molecularweight": "326.38", "heavyatoms": "23", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.07", "rotatablebonds": "5", "h-bondacceptors": "4", "h-bonddonors": "2", "molarrefractivity": "88.26", "tpsa": "124.0", "ilogp": "1.53", "xlogp3": "1.8", "wlogp": "2.01", "mlogp": "1.61", "silicos-it_logp": "0.88", "consensus_logp": "1.57", "esol_logs": "-3.21", "esol_solubility_mg": "0.199", "esol_solubility_mol": "0.00061", "esol_class": "Soluble", "ali_logs": "-4.02", "ali_solubility_mg": "0.0309", "ali_solubility_mol": "0.0000947", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.81", "silicos-it_solubility_mg": "0.00501", "silicos-it_solubility_mol": "0.0000153", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.01", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "0", "synthetic_accessibility": "2.58", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.935", "SASA": "590.67", "FOSA": "73.603", "FISA": "156.52", "PISA": "324.41", "WPSA": "36.128", "volume": "1009.46", "donorHB": "2", "accptHB": "5.5", "dip_2_V": "0.062375", "ACxDN_5_SA": "0.0131684", "glob": "0.823909", "QPpolrz": "34.132", "QPlogPC16": "11.632", "QPlogPoct": "18.231", "QPlogPw": "11.668", "QPlogPo_w": "2.621", "QPlogS": "-4.387", "CIQPlogS": "-4.645", "QPlogHERG": "-5.928", "QPPCaco": "324.77", "QPlogBB": "-1.186", "QPPMDCK": "231.383", "QPlogKp": "-2.781", "IP_eV": "8.484", "EA_eV": "0.561", "metab": "3", "QPlogKhsa": "0.066", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "87.245", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.02213803" }, { "gkdb_id": "GKA6-22", "pdb_name": "GKA6-22", "ec50_2.5": "Not active (EC50 = >10\u03bcM)", "ec50_5": "", "ec50_10": "Not active (EC50 = >10\u03bcM)", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Nishimura, T. et al. Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.01.053", "indexval": "142", "pubchem_id": "44565042", "chembl_id": "CHEMBL489712", "zinc_id": "ZINC000040423586", "bindingdb id": "BDBM50248446", "iupac name": "2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-3-ylbenzamide", "smiles": "O=C(c1cc(ccc1N)Sc1nncn1C)Nc1cccnc1", "inchi": "InChI=1S\/C15H14N6OS\/c1-21-9-18-20-15(21)23-11-4-5-13(16)12(7-11)14(22)19-10-3-2-6-17-8-10\/h2-9H,16H2,1H3,(H,19,22)", "inchi-key": "OOKTUKMFWVBRRT-UHFFFAOYSA-N", "molecularformula": "C15H14N6OS", "molecularweight": "326.38", "heavyatoms": "23", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.07", "rotatablebonds": "5", "h-bondacceptors": "4", "h-bonddonors": "2", "molarrefractivity": "88.26", "tpsa": "124.0", "ilogp": "1.38", "xlogp3": "1.46", "wlogp": "2.01", "mlogp": "1.2", "silicos-it_logp": "0.88", "consensus_logp": "1.39", "esol_logs": "-3", "esol_solubility_mg": "0.326", "esol_solubility_mol": "0.000999", "esol_class": "Soluble", "ali_logs": "-3.67", "ali_solubility_mg": "0.0697", "ali_solubility_mol": "0.000213", "ali_class": "Soluble", "silicos-it_logsw": "-4.81", "silicos-it_solubility_mg": "0.00501", "silicos-it_solubility_mol": "0.0000153", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "No", "log _kp": "-7.25", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "0", "synthetic_accessibility": "2.62", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "3.874", "SASA": "582.366", "FOSA": "72.615", "FISA": "169.83", "PISA": "303.79", "WPSA": "36.128", "volume": "1002.85", "donorHB": "2", "accptHB": "6", "dip_2_V": "0.014966", "ACxDN_5_SA": "0.0145704", "glob": "0.832007", "QPpolrz": "33.671", "QPlogPC16": "11.532", "QPlogPoct": "17.749", "QPlogPw": "12.091", "QPlogPo_w": "2.28", "QPlogS": "-4.108", "CIQPlogS": "-4.466", "QPlogHERG": "-5.699", "QPPCaco": "242.866", "QPlogBB": "-1.285", "QPPMDCK": "169.011", "QPlogKp": "-3.099", "IP_eV": "8.639", "EA_eV": "0.652", "metab": "4", "QPlogKhsa": "-0.026", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "82.991", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.02024061" }, { "gkdb_id": "GKA6-23", "pdb_name": "GKA6-23", "ec50_2.5": "Not active (EC50 = >10\u03bcM)", "ec50_5": "", "ec50_10": "Not active (EC50 = >10\u03bcM)", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Nishimura, T. et al. Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.01.053", "indexval": "143", "pubchem_id": "44565084", "chembl_id": "CHEMBL489325", "zinc_id": "ZINC000045496776", "bindingdb id": "BDBM50248485", "iupac name": "2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-4-ylbenzamide", "smiles": "O=C(c1cc(ccc1N)Sc1nncn1C)Nc1ccncc1", "inchi": "InChI=1S\/C15H14N6OS\/c1-21-9-18-20-15(21)23-11-2-3-13(16)12(8-11)14(22)19-10-4-6-17-7-5-10\/h2-9H,16H2,1H3,(H,17,19,22)", "inchi-key": "OGRNYDVHHTWSFN-UHFFFAOYSA-N", "molecularformula": "C15H14N6OS", "molecularweight": "326.38", "heavyatoms": "23", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.07", "rotatablebonds": "5", "h-bondacceptors": "4", "h-bonddonors": "2", "molarrefractivity": "88.26", "tpsa": "124.0", "ilogp": "1.66", "xlogp3": "1.46", "wlogp": "2.01", "mlogp": "1.2", "silicos-it_logp": "0.88", "consensus_logp": "1.44", "esol_logs": "-3", "esol_solubility_mg": "0.326", "esol_solubility_mol": "0.000999", "esol_class": "Soluble", "ali_logs": "-3.67", "ali_solubility_mg": "0.0697", "ali_solubility_mol": "0.000213", "ali_class": "Soluble", "silicos-it_logsw": "-4.81", "silicos-it_solubility_mg": "0.00501", "silicos-it_solubility_mol": "0.0000153", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "No", "log _kp": "-7.25", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "0", "synthetic_accessibility": "2.49", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.719", "SASA": "582.223", "FOSA": "72.599", "FISA": "169.91", "PISA": "303.58", "WPSA": "36.128", "volume": "1002.79", "donorHB": "2", "accptHB": "6", "dip_2_V": "0.022202", "ACxDN_5_SA": "0.0145739", "glob": "0.832179", "QPpolrz": "33.667", "QPlogPC16": "11.531", "QPlogPoct": "17.847", "QPlogPw": "12.09", "QPlogPo_w": "2.279", "QPlogS": "-4.106", "CIQPlogS": "-4.466", "QPlogHERG": "-5.695", "QPPCaco": "242.46", "QPlogBB": "-1.285", "QPPMDCK": "168.705", "QPlogKp": "-3.101", "IP_eV": "8.669", "EA_eV": "0.683", "metab": "3", "QPlogKhsa": "-0.026", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "82.972", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.02025052" }, { "gkdb_id": "GKA6-24", "pdb_name": "GKA6-24", "ec50_2.5": "Not active (EC50 = >10\u03bcM)", "ec50_5": "", "ec50_10": "Not active (EC50 = >10\u03bcM)", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Nishimura, T. et al. Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.01.053", "indexval": "145", "pubchem_id": "44565086", "chembl_id": "CHEMBL491121", "zinc_id": "ZINC000040952395", "bindingdb id": "BDBM50248487", "iupac name": "2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide", "smiles": "O=C(c1cc(ccc1N)Sc1nncn1C)Nc1nccs1", "inchi": "InChI=1S\/C13H12N6OS2\/c1-19-7-16-18-13(19)22-8-2-3-10(14)9(6-8)11(20)17-12-15-4-5-21-12\/h2-7H,14H2,1H3,(H,15,17,20)", "inchi-key": "SGEAXPZPLDIFIY-UHFFFAOYSA-N", "molecularformula": "C13H12N6OS2", "molecularweight": "332.4", "heavyatoms": "22", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.08", "rotatablebonds": "5", "h-bondacceptors": "4", "h-bonddonors": "2", "molarrefractivity": "86.14", "tpsa": "152.2", "ilogp": "1.56", "xlogp3": "1.9", "wlogp": "2.07", "mlogp": "1.13", "silicos-it_logp": "1.55", "consensus_logp": "1.64", "esol_logs": "-3.31", "esol_solubility_mg": "0.164", "esol_solubility_mol": "0.000494", "esol_class": "Soluble", "ali_logs": "-4.72", "ali_solubility_mg": "0.00633", "ali_solubility_mol": "0.000019", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.08", "silicos-it_solubility_mg": "0.0276", "silicos-it_solubility_mol": "0.0000832", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-6.98", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "0", "synthetic_accessibility": "2.7", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.862", "SASA": "569.27", "FOSA": "73.393", "FISA": "161.99", "PISA": "250.32", "WPSA": "83.554", "volume": "976.77", "donorHB": "2", "accptHB": "6", "dip_2_V": "0.048203", "ACxDN_5_SA": "0.0149055", "glob": "0.836323", "QPpolrz": "32.116", "QPlogPC16": "11.188", "QPlogPoct": "17.779", "QPlogPw": "11.659", "QPlogPo_w": "2.268", "QPlogS": "-4.1", "CIQPlogS": "-4.522", "QPlogHERG": "-5.374", "QPPCaco": "288.177", "QPlogBB": "-1.077", "QPPMDCK": "369.842", "QPlogKp": "-3.143", "IP_eV": "8.568", "EA_eV": "1.062", "metab": "2", "QPlogKhsa": "-0.087", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "84.248", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "0", "Jm": "0.01897262" }, { "gkdb_id": "GKA6-26", "pdb_name": "GKA6-26", "ec50_2.5": "0.33", "ec50_5": "", "ec50_10": "0.11", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Nishimura, T. et al. Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.01.053", "indexval": "146", "pubchem_id": "44565087", "chembl_id": "CHEMBL491148", "zinc_id": "ZINC000045506232", "bindingdb id": "BDBM50248488", "iupac name": "2-amino-N-(5-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide", "smiles": "Cc1cnc(s1)NC(=O)c1cc(ccc1N)Sc1nncn1C", "inchi": "InChI=1S\/C14H14N6OS2\/c1-8-6-16-13(22-8)18-12(21)10-5-9(3-4-11(10)15)23-14-19-17-7-20(14)2\/h3-7H,15H2,1-2H3,(H,16,18,21)", "inchi-key": "USUMNIYLFMJINZ-UHFFFAOYSA-N", "molecularformula": "C14H14N6OS2", "molecularweight": "346.43", "heavyatoms": "23", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.14", "rotatablebonds": "5", "h-bondacceptors": "4", "h-bonddonors": "2", "molarrefractivity": "91.11", "tpsa": "152.2", "ilogp": "1.94", "xlogp3": "2.3", "wlogp": "2.38", "mlogp": "1.39", "silicos-it_logp": "2.04", "consensus_logp": "2.01", "esol_logs": "-3.62", "esol_solubility_mg": "0.0828", "esol_solubility_mol": "0.000239", "esol_class": "Soluble", "ali_logs": "-5.14", "ali_solubility_mg": "0.00254", "ali_solubility_mol": "0.00000732", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.46", "silicos-it_solubility_mg": "0.0121", "silicos-it_solubility_mol": "0.0000348", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.78", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "0", "synthetic_accessibility": "2.88", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.541", "SASA": "604.302", "FOSA": "164.87", "FISA": "160.60", "PISA": "197.62", "WPSA": "81.199", "volume": "1039.63", "donorHB": "2", "accptHB": "6", "dip_2_V": "0.041151", "ACxDN_5_SA": "0.0140414", "glob": "0.821293", "QPpolrz": "34.129", "QPlogPC16": "11.378", "QPlogPoct": "18.245", "QPlogPw": "11.375", "QPlogPo_w": "2.608", "QPlogS": "-4.667", "CIQPlogS": "-4.795", "QPlogHERG": "-5.366", "QPPCaco": "297.111", "QPlogBB": "-1.126", "QPPMDCK": "371.064", "QPlogKp": "-3.303", "IP_eV": "8.522", "EA_eV": "0.803", "metab": "3", "QPlogKhsa": "0.058", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "86.479", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "0", "Jm": "0.00370664" }, { "gkdb_id": "GKA6-27", "pdb_name": "GKA6-27", "ec50_2.5": "1.1", "ec50_5": "", "ec50_10": "0.42", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Nishimura, T. et al. Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.01.053", "indexval": "147", "pubchem_id": "44565088", "chembl_id": "CHEMBL491322", "zinc_id": "ZINC000040423727", "bindingdb id": "BDBM50248489", "iupac name": "ethyl 2-[[2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoyl]amino]-1,3-thiazole-4-carboxylate", "smiles": "CCOC(=O)c1csc(n1)NC(=O)c1cc(ccc1N)Sc1nncn1C", "inchi": "InChI=1S\/C16H16N6O3S2\/c1-3-25-14(24)12-7-26-15(19-12)20-13(23)10-6-9(4-5-11(10)17)27-16-21-18-8-22(16)2\/h4-8H,3,17H2,1-2H3,(H,19,20,23)", "inchi-key": "HYOOETYSCFRNOM-UHFFFAOYSA-N", "molecularformula": "C16H16N6O3S2", "molecularweight": "404.47", "heavyatoms": "27", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.19", "rotatablebonds": "8", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "102.23", "tpsa": "178.5", "ilogp": "1.78", "xlogp3": "2.45", "wlogp": "2.25", "mlogp": "1.07", "silicos-it_logp": "1.89", "consensus_logp": "1.89", "esol_logs": "-3.8", "esol_solubility_mg": "0.0639", "esol_solubility_mol": "0.000158", "esol_class": "Soluble", "ali_logs": "-5.84", "ali_solubility_mg": "0.00058", "ali_solubility_mol": "0.00000143", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.51", "silicos-it_solubility_mg": "0.0126", "silicos-it_solubility_mol": "0.000031", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.03", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "3.34", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.472", "SASA": "685.976", "FOSA": "207.22", "FISA": "201.98", "PISA": "197.08", "WPSA": "79.678", "volume": "1195.02", "donorHB": "2", "accptHB": "8", "dip_2_V": "0.035052", "ACxDN_5_SA": "0.0164929", "glob": "0.793912", "QPpolrz": "39.058", "QPlogPC16": "13.181", "QPlogPoct": "21.026", "QPlogPw": "13.377", "QPlogPo_w": "2.464", "QPlogS": "-5.081", "CIQPlogS": "-5.185", "QPlogHERG": "-5.807", "QPPCaco": "120.349", "QPlogBB": "-1.799", "QPPMDCK": "137.055", "QPlogKp": "-3.876", "IP_eV": "8.543", "EA_eV": "1.418", "metab": "2", "QPlogKhsa": "-0.004", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "78.609", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "0", "Jm": "0.00044695" }, { "gkdb_id": "GKA6-28", "pdb_name": "GKA6-28", "ec50_2.5": "1.6", "ec50_5": "", "ec50_10": "0.42", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Nishimura, T. et al. Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.01.053", "indexval": "148", "pubchem_id": "44565089", "chembl_id": "CHEMBL491323", "zinc_id": "ZINC000040950440", "bindingdb id": "BDBM50248490", "iupac name": "2-amino-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide", "smiles": "OCc1csc(n1)NC(=O)c1cc(ccc1N)Sc1nncn1C", "inchi": "InChI=1S\/C14H14N6O2S2\/c1-20-7-16-19-14(20)24-9-2-3-11(15)10(4-9)12(22)18-13-17-8(5-21)6-23-13\/h2-4,6-7,21H,5,15H2,1H3,(H,17,18,22)", "inchi-key": "LKZJPECMORAGJJ-UHFFFAOYSA-N", "molecularformula": "C14H14N6O2S2", "molecularweight": "362.43", "heavyatoms": "24", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.14", "rotatablebonds": "6", "h-bondacceptors": "5", "h-bonddonors": "3", "molarrefractivity": "92.27", "tpsa": "172.4", "ilogp": "1.2", "xlogp3": "1.05", "wlogp": "1.41", "mlogp": "0.6", "silicos-it_logp": "1.44", "consensus_logp": "1.14", "esol_logs": "-2.85", "esol_solubility_mg": "0.517", "esol_solubility_mol": "0.00143", "esol_class": "Soluble", "ali_logs": "-4.26", "ali_solubility_mg": "0.0198", "ali_solubility_mol": "0.0000546", "ali_class": "Moderately soluble", "silicos-it_logsw": "-3.89", "silicos-it_solubility_mg": "0.0467", "silicos-it_solubility_mol": "0.000129", "silicos-it_class": "Soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.77", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "3.02", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.076", "SASA": "615.87", "FOSA": "128.46", "FISA": "206.85", "PISA": "196.99", "WPSA": "83.554", "volume": "1060.58", "donorHB": "3", "accptHB": "7.7", "dip_2_V": "0.047206", "ACxDN_5_SA": "0.0216552", "glob": "0.816655", "QPpolrz": "33.677", "QPlogPC16": "12.145", "QPlogPoct": "20.702", "QPlogPw": "14.412", "QPlogPo_w": "1.643", "QPlogS": "-4.041", "CIQPlogS": "-4.442", "QPlogHERG": "-5.438", "QPPCaco": "108.208", "QPlogBB": "-1.721", "QPPMDCK": "128.294", "QPlogKp": "-3.966", "IP_eV": "8.526", "EA_eV": "1.012", "metab": "3", "QPlogKhsa": "-0.275", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "72.976", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "0", "Jm": "0.00356986" }, { "gkdb_id": "GKA6-29", "pdb_name": "GKA6-29", "ec50_2.5": "2.7", "ec50_5": "", "ec50_10": "0.93", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Nishimura, T. et al. Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.01.053", "indexval": "149", "pubchem_id": "44565138", "chembl_id": "CHEMBL491151", "zinc_id": "ZINC000045506348", "bindingdb id": "BDBM50248532", "iupac name": "2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide", "smiles": "O=C(c1cc(ccc1N)Sc1nncn1C)Nc1scc(n1)C(F)(F)F", "inchi": "InChI=1S\/C14H11F3N6OS2\/c1-23-6-19-22-13(23)26-7-2-3-9(18)8(4-7)11(24)21-12-20-10(5-25-12)14(15,16)17\/h2-6H,18H2,1H3,(H,20,21,24)", "inchi-key": "OQWQGLOSTISDII-UHFFFAOYSA-N", "molecularformula": "C14H11F3N6OS2", "molecularweight": "400.4", "heavyatoms": "26", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.14", "rotatablebonds": "6", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "91.14", "tpsa": "152.2", "ilogp": "1.68", "xlogp3": "2.82", "wlogp": "4.25", "mlogp": "1.77", "silicos-it_logp": "2.62", "consensus_logp": "2.63", "esol_logs": "-4.16", "esol_solubility_mg": "0.0278", "esol_solubility_mol": "0.0000694", "esol_class": "Moderately soluble", "ali_logs": "-5.67", "ali_solubility_mg": "0.000846", "ali_solubility_mol": "0.00000211", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.92", "silicos-it_solubility_mg": "0.00486", "silicos-it_solubility_mol": "0.0000121", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.74", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "2.91", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "7.822", "SASA": "624.075", "FOSA": "73.509", "FISA": "151.25", "PISA": "192.16", "WPSA": "207.14", "volume": "1078.15", "donorHB": "2", "accptHB": "6", "dip_2_V": "0.056744", "ACxDN_5_SA": "0.0135966", "glob": "0.814793", "QPpolrz": "35.618", "QPlogPC16": "10.886", "QPlogPoct": "19.535", "QPlogPw": "11.366", "QPlogPo_w": "3.379", "QPlogS": "-5.547", "CIQPlogS": "-5.86", "QPlogHERG": "-5.445", "QPPCaco": "364.401", "QPlogBB": "-0.748", "QPPMDCK": "2265.79", "QPlogKp": "-3.15", "IP_eV": "8.661", "EA_eV": "1.555", "metab": "2", "QPlogKhsa": "0.151", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "92.576", "SAfluorine": "121.749", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "0", "Jm": "0.00080486" }, { "gkdb_id": "GKA6-3", "pdb_name": "GKA6-3", "ec50_2.5": "Not active (EC50 = >30\u03bcM)", "ec50_5": "", "ec50_10": "Not active (EC50 = >30\u03bcM)", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Nishimura, T. et al. Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.01.053", "indexval": "123", "pubchem_id": "20119064", "chembl_id": "CHEMBL474750", "zinc_id": "ZINC000019388334", "bindingdb id": "BDBM50248273", "iupac name": "2-amino-4-chloro-N-(4-methyl-1,3-thiazol-2-yl)benzamide", "smiles": "Clc1ccc(c(c1)N)C(=O)Nc1scc(n1)C", "inchi": "InChI=1S\/C11H10ClN3OS\/c1-6-5-17-11(14-6)15-10(16)8-3-2-7(12)4-9(8)13\/h2-5H,13H2,1H3,(H,14,15,16)", "inchi-key": "NAFROMYTKHMKOB-UHFFFAOYSA-N", "molecularformula": "C11H10ClN3OS", "molecularweight": "267.73", "heavyatoms": "17", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.09", "rotatablebonds": "3", "h-bondacceptors": "2", "h-bonddonors": "2", "molarrefractivity": "70.71", "tpsa": "96.25", "ilogp": "1.85", "xlogp3": "3.02", "wlogp": "2.76", "mlogp": "1.6", "silicos-it_logp": "3.1", "consensus_logp": "2.47", "esol_logs": "-3.68", "esol_solubility_mg": "0.0555", "esol_solubility_mol": "0.000207", "esol_class": "Soluble", "ali_logs": "-4.71", "ali_solubility_mg": "0.00527", "ali_solubility_mol": "0.0000197", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.46", "silicos-it_solubility_mg": "0.00935", "silicos-it_solubility_mol": "0.0000349", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-5.79", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "0", "synthetic_accessibility": "2.24", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "2.601", "SASA": "493.53", "FOSA": "92.957", "FISA": "99.431", "PISA": "177.59", "WPSA": "123.54", "volume": "805.932", "donorHB": "2", "accptHB": "4", "dip_2_V": "0.008394", "ACxDN_5_SA": "0.011462", "glob": "0.848627", "QPpolrz": "25.869", "QPlogPC16": "8.839", "QPlogPoct": "13.811", "QPlogPw": "9.042", "QPlogPo_w": "2.505", "QPlogS": "-3.868", "CIQPlogS": "-3.669", "QPlogHERG": "-4.828", "QPPCaco": "1129.78", "QPlogBB": "-0.235", "QPPMDCK": "2681.72", "QPlogKp": "-2.438", "IP_eV": "8.421", "EA_eV": "0.908", "metab": "4", "QPlogKhsa": "-0.112", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "96.255", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "0", "in34": "0", "in56": "11", "noncon": "0", "Jm": "0.13227025" }, { "gkdb_id": "GKA6-30", "pdb_name": "GKA6-30", "ec50_2.5": "7.3", "ec50_5": "", "ec50_10": "1.5", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Nishimura, T. et al. Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.01.053", "indexval": "150", "pubchem_id": "44593462", "chembl_id": "CHEMBL491325", "zinc_id": "ZINC000040423870", "bindingdb id": "BDBM50248533", "iupac name": "N-(4-methyl-1,3-thiazol-2-yl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide", "smiles": "Cc1csc(n1)NC(=O)c1cccc(c1)Sc1nncn1C", "inchi": "InChI=1S\/C14H13N5OS2\/c1-9-7-21-13(16-9)17-12(20)10-4-3-5-11(6-10)22-14-18-15-8-19(14)2\/h3-8H,1-2H3,(H,16,17,20)", "inchi-key": "COKVVWDZEYYJFF-UHFFFAOYSA-N", "molecularformula": "C14H13N5OS2", "molecularweight": "331.42", "heavyatoms": "22", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.14", "rotatablebonds": "5", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "86.7", "tpsa": "126.2", "ilogp": "1.95", "xlogp3": "2.43", "wlogp": "2.79", "mlogp": "1.92", "silicos-it_logp": "2.75", "consensus_logp": "2.37", "esol_logs": "-3.63", "esol_solubility_mg": "0.077", "esol_solubility_mol": "0.000232", "esol_class": "Soluble", "ali_logs": "-4.72", "ali_solubility_mg": "0.00626", "ali_solubility_mol": "0.0000189", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.83", "silicos-it_solubility_mg": "0.00494", "silicos-it_solubility_mol": "0.0000149", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-6.6", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "2.77", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "8.823", "SASA": "595.631", "FOSA": "165.68", "FISA": "112.20", "PISA": "228.81", "WPSA": "88.935", "volume": "1016.98", "donorHB": "1", "accptHB": "6", "dip_2_V": "0.076543", "ACxDN_5_SA": "0.0100733", "glob": "0.8211", "QPpolrz": "34.162", "QPlogPC16": "10.86", "QPlogPoct": "17.164", "QPlogPw": "9.996", "QPlogPo_w": "2.921", "QPlogS": "-4.495", "CIQPlogS": "-4.525", "QPlogHERG": "-5.518", "QPPCaco": "854.802", "QPlogBB": "-0.569", "QPPMDCK": "1282.01", "QPlogKp": "-2.397", "IP_eV": "9.088", "EA_eV": "0.911", "metab": "2", "QPlogKhsa": "0.048", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "96.524", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "0", "Jm": "0.02620599" }, { "gkdb_id": "GKA6-31", "pdb_name": "GKA6-31", "ec50_2.5": "Not active (EC50 = >10\u03bcM)", "ec50_5": "", "ec50_10": "Not active (EC50 = >10\u03bcM)", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Nishimura, T. et al. Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.01.053", "indexval": "151", "pubchem_id": "44565139", "chembl_id": "CHEMBL491496", "zinc_id": "", "bindingdb id": "BDBM50248534", "iupac name": "N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzamide", "smiles": "Cc1csc(n1)NC(=O)c1cc(ccc1[N+](=O)[O-])Sc1nncn1C", "inchi": "InChI=1S\/C14H12N6O3S2\/c1-8-6-24-13(16-8)17-12(21)10-5-9(3-4-11(10)20(22)23)25-14-18-15-7-19(14)2\/h3-7H,1-2H3,(H,16,17,21)", "inchi-key": "ZXVRJZQXERNDBR-UHFFFAOYSA-N", "molecularformula": "C14H12N6O3S2", "molecularweight": "376.41", "heavyatoms": "25", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.14", "rotatablebonds": "6", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "95.52", "tpsa": "172.0", "ilogp": "1.56", "xlogp3": "2.26", "wlogp": "2.7", "mlogp": "1.04", "silicos-it_logp": "0.61", "consensus_logp": "1.63", "esol_logs": "-3.68", "esol_solubility_mg": "0.0795", "esol_solubility_mol": "0.000211", "esol_class": "Soluble", "ali_logs": "-5.51", "ali_solubility_mg": "0.00116", "ali_solubility_mol": "0.00000309", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.18", "silicos-it_solubility_mg": "0.0251", "silicos-it_solubility_mol": "0.0000667", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.99", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "1", "synthetic_accessibility": "3.02", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "11.854", "SASA": "628.006", "FOSA": "165.68", "FISA": "181.24", "PISA": "193.64", "WPSA": "87.433", "volume": "1089.28", "donorHB": "1", "accptHB": "7", "dip_2_V": "0.128992", "ACxDN_5_SA": "0.0111464", "glob": "0.815258", "QPpolrz": "36.078", "QPlogPC16": "11.794", "QPlogPoct": "19.334", "QPlogPw": "11.068", "QPlogPo_w": "2.477", "QPlogS": "-4.759", "CIQPlogS": "-5.029", "QPlogHERG": "-5.445", "QPPCaco": "189.295", "QPlogBB": "-1.341", "QPPMDCK": "246.593", "QPlogKp": "-3.698", "IP_eV": "9.239", "EA_eV": "1.635", "metab": "3", "QPlogKhsa": "-0.006", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "82.204", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "0", "Jm": "0.00139818" }, { "gkdb_id": "GKA6-32", "pdb_name": "GKA6-32", "ec50_2.5": "1.1", "ec50_5": "", "ec50_10": "0.33", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Nishimura, T. et al. Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery of potent and orally active 3-alkoxy-5-phenoxy-N-thiazolyl benzamides as novel allosteric glucokinase activators. Bioorganic Med. Chem. 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Discovery of potent and orally active 3-alkoxy-5-phenoxy-N-thiazolyl benzamides as novel allosteric glucokinase activators. Bioorganic Med. Chem. 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Discovery of potent and orally active 3-alkoxy-5-phenoxy-N-thiazolyl benzamides as novel allosteric glucokinase activators. Bioorganic Med. Chem. 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Discovery of potent and orally active 3-alkoxy-5-phenoxy-N-thiazolyl benzamides as novel allosteric glucokinase activators. Bioorganic Med. Chem. 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Discovery of potent and orally active 3-alkoxy-5-phenoxy-N-thiazolyl benzamides as novel allosteric glucokinase activators. Bioorganic Med. Chem. 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Discovery of potent and orally active 3-alkoxy-5-phenoxy-N-thiazolyl benzamides as novel allosteric glucokinase activators. Bioorganic Med. Chem. 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Discovery of potent and orally active 3-alkoxy-5-phenoxy-N-thiazolyl benzamides as novel allosteric glucokinase activators. Bioorganic Med. Chem. 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Discovery of potent and orally active 3-alkoxy-5-phenoxy-N-thiazolyl benzamides as novel allosteric glucokinase activators. Bioorganic Med. Chem. 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Discovery of potent and orally active 3-alkoxy-5-phenoxy-N-thiazolyl benzamides as novel allosteric glucokinase activators. Bioorganic Med. Chem. 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Discovery of potent and orally active 3-alkoxy-5-phenoxy-N-thiazolyl benzamides as novel allosteric glucokinase activators. Bioorganic Med. Chem. 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Discovery of potent and orally active 3-alkoxy-5-phenoxy-N-thiazolyl benzamides as novel allosteric glucokinase activators. Bioorganic Med. Chem. 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Discovery of potent and orally active 3-alkoxy-5-phenoxy-N-thiazolyl benzamides as novel allosteric glucokinase activators. Bioorganic Med. Chem. 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Discovery of potent and orally active 3-alkoxy-5-phenoxy-N-thiazolyl benzamides as novel allosteric glucokinase activators. Bioorganic Med. Chem. 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Discovery of potent and orally active 3-alkoxy-5-phenoxy-N-thiazolyl benzamides as novel allosteric glucokinase activators. Bioorganic Med. Chem. 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Discovery of potent and orally active 3-alkoxy-5-phenoxy-N-thiazolyl benzamides as novel allosteric glucokinase activators. Bioorganic Med. Chem. 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Discovery of potent and orally active 3-alkoxy-5-phenoxy-N-thiazolyl benzamides as novel allosteric glucokinase activators. Bioorganic Med. Chem. 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Discovery of potent and orally active 3-alkoxy-5-phenoxy-N-thiazolyl benzamides as novel allosteric glucokinase activators. Bioorganic Med. Chem. 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Discovery of potent and orally active 3-alkoxy-5-phenoxy-N-thiazolyl benzamides as novel allosteric glucokinase activators. Bioorganic Med. Chem. 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Discovery of potent and orally active 3-alkoxy-5-phenoxy-N-thiazolyl benzamides as novel allosteric glucokinase activators. Bioorganic Med. Chem. 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Discovery of potent and orally active 3-alkoxy-5-phenoxy-N-thiazolyl benzamides as novel allosteric glucokinase activators. Bioorganic Med. Chem. 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Discovery of potent and orally active 3-alkoxy-5-phenoxy-N-thiazolyl benzamides as novel allosteric glucokinase activators. Bioorganic Med. Chem. 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Discovery of potent and orally active 3-alkoxy-5-phenoxy-N-thiazolyl benzamides as novel allosteric glucokinase activators. Bioorganic Med. Chem. (2009)", "doi": "doi:10.1016\/j.bmc.2009.02.038", "indexval": "164", "pubchem_id": "44572298", "chembl_id": "CHEMBL475033", "zinc_id": "ZINC000040914901", "bindingdb id": "BDBM50256901", "iupac name": "3-(2-ethoxyphenoxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide", "smiles": "CCOc1ccccc1Oc1cccc(c1)C(=O)Nc1scc(n1)C", "inchi": "InChI=1S\/C19H18N2O3S\/c1-3-23-16-9-4-5-10-17(16)24-15-8-6-7-14(11-15)18(22)21-19-20-13(2)12-25-19\/h4-12H,3H2,1-2H3,(H,20,21,22)", "inchi-key": "ZOPBJTWMKISCDT-UHFFFAOYSA-N", "molecularformula": "C19H18N2O3S", "molecularweight": "354.42", "heavyatoms": "25", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.16", "rotatablebonds": "7", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "99.11", "tpsa": "88.69", "ilogp": "2.92", "xlogp3": "4.39", "wlogp": "4.7", "mlogp": "2.56", "silicos-it_logp": "4.73", "consensus_logp": "3.86", "esol_logs": "-4.84", "esol_solubility_mg": "0.00507", "esol_solubility_mol": "0.0000143", "esol_class": "Moderately soluble", "ali_logs": "-5.97", "ali_solubility_mg": "0.00038", "ali_solubility_mol": "0.00000107", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.95", "silicos-it_solubility_mg": "0.0000401", "silicos-it_solubility_mol": "0.000000113", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.35", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "2.87", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "6.544", "SASA": "607.922", "FOSA": "189.74", "FISA": "48.897", "PISA": "325.16", "WPSA": "44.115", "volume": "1096.60", "donorHB": "1", "accptHB": "5.25", "dip_2_V": "0.039048", "ACxDN_5_SA": "0.008636", "glob": "0.845962", "QPpolrz": "36.985", "QPlogPC16": "11.588", "QPlogPoct": "16.897", "QPlogPw": "9.054", "QPlogPo_w": "4.18", "QPlogS": "-4.666", "CIQPlogS": "-5.341", "QPlogHERG": "-5.575", "QPPCaco": "3405.72", "QPlogBB": "-0.145", "QPPMDCK": "3245.39", "QPlogKp": "-0.699", "IP_eV": "9.112", "EA_eV": "0.807", "metab": "3", "QPlogKhsa": "0.332", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "5", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "0", "Jm": "1.53033957" }, { "gkdb_id": "GKA8-10", "pdb_name": "GKA8-10", "ec50_2.5": "0.038", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Mitsuya, M. et al. Discovery of novel 3,6-disubstituted 2-pyridinecarboxamide derivatives as GK activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.03.137", "indexval": "182", "pubchem_id": "10454363", "chembl_id": "CHEMBL551648", "zinc_id": "ZINC000038899445", "bindingdb id": "BDBM50294470", "iupac name": "3-phenylsulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide", "smiles": "O=C(c1nc(ccc1Sc1ccccc1)Sc1nnc[nH]1)Nc1nccs1", "inchi": "InChI=1S\/C17H12N6OS3\/c24-15(22-16-18-8-9-25-16)14-12(26-11-4-2-1-3-5-11)6-7-13(21-14)27-17-19-10-20-23-17\/h1-10H,(H,18,22,24)(H,19,20,23)", "inchi-key": "URQJILNFIPQTRX-UHFFFAOYSA-N", "molecularformula": "C17H12N6OS3", "molecularweight": "412.51", "heavyatoms": "27", "aromaticheavyatoms": "22", "stereocentres": "0", "fractioncsp3": "0", "rotatablebonds": "7", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "105.19", "tpsa": "175.2", "ilogp": "1.23", "xlogp3": "3.74", "wlogp": "4.02", "mlogp": "1.52", "silicos-it_logp": "3.85", "consensus_logp": "2.87", "esol_logs": "-4.89", "esol_solubility_mg": "0.00526", "esol_solubility_mol": "0.0000127", "esol_class": "Moderately soluble", "ali_logs": "-7.11", "ali_solubility_mg": "0.0000318", "ali_solubility_mol": "0.000000077", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.07", "silicos-it_solubility_mg": "0.000035", "silicos-it_solubility_mol": "8.49E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.16", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.21", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "6.569", "SASA": "629.475", "FOSA": "0", "FISA": "127.86", "PISA": "375.60", "WPSA": "126.00", "volume": "1142.35", "donorHB": "2", "accptHB": "7", "dip_2_V": "0.037775", "ACxDN_5_SA": "0.0157266", "glob": "0.839561", "QPpolrz": "39.297", "QPlogPC16": "13.724", "QPlogPoct": "20.96", "QPlogPw": "13.203", "QPlogPo_w": "3.472", "QPlogS": "-4.822", "CIQPlogS": "-6.082", "QPlogHERG": "-5.919", "QPPCaco": "607.241", "QPlogBB": "-0.698", "QPPMDCK": "1413.93", "QPlogKp": "-1.977", "IP_eV": "9.516", "EA_eV": "1.686", "metab": "1", "QPlogKhsa": "0.12", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "22", "noncon": "0", "Jm": "0.06557972" }, { "gkdb_id": "GKA8-11", "pdb_name": "GKA8-11", "ec50_2.5": "0.12", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Mitsuya, M. et al. Discovery of novel 3,6-disubstituted 2-pyridinecarboxamide derivatives as GK activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.03.137", "indexval": "183", "pubchem_id": "23092601", "chembl_id": "CHEMBL551849", "zinc_id": "ZINC000003987577", "bindingdb id": "BDBM50294471", "iupac name": "3-(4-methoxyphenyl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide", "smiles": "COc1ccc(cc1)Sc1ccc(nc1C(=O)Nc1nccs1)Sc1nnc[nH]1", "inchi": "InChI=1S\/C18H14N6O2S3\/c1-26-11-2-4-12(5-3-11)28-13-6-7-14(29-18-20-10-21-24-18)22-15(13)16(25)23-17-19-8-9-27-17\/h2-10H,1H3,(H,19,23,25)(H,20,21,24)", "inchi-key": "KRZPKMOKWVFLBI-UHFFFAOYSA-N", "molecularformula": "C18H14N6O2S3", "molecularweight": "442.54", "heavyatoms": "29", "aromaticheavyatoms": "22", "stereocentres": "0", "fractioncsp3": "0.06", "rotatablebonds": "8", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "111.69", "tpsa": "184.5", "ilogp": "1.87", "xlogp3": "3.71", "wlogp": "4.03", "mlogp": "1.23", "silicos-it_logp": "3.9", "consensus_logp": "2.95", "esol_logs": "-4.95", "esol_solubility_mg": "0.00492", "esol_solubility_mol": "0.0000111", "esol_class": "Moderately soluble", "ali_logs": "-7.28", "ali_solubility_mg": "0.0000234", "ali_solubility_mol": "0.000000053", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.17", "silicos-it_solubility_mg": "0.0000299", "silicos-it_solubility_mol": "6.75E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.37", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.3", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "13.656", "SASA": "673.476", "FOSA": "90.151", "FISA": "138.16", "PISA": "326.06", "WPSA": "119.09", "volume": "1209.00", "donorHB": "2", "accptHB": "7.75", "dip_2_V": "0.154248", "ACxDN_5_SA": "0.016274", "glob": "0.814944", "QPpolrz": "40.85", "QPlogPC16": "14.023", "QPlogPoct": "23.333", "QPlogPw": "13.558", "QPlogPo_w": "3.41", "QPlogS": "-5.125", "CIQPlogS": "-6.39", "QPlogHERG": "-6.081", "QPPCaco": "484.936", "QPlogBB": "-0.953", "QPPMDCK": "1016.26", "QPlogKp": "-2.245", "IP_eV": "9.131", "EA_eV": "1.397", "metab": "2", "QPlogKhsa": "0.094", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "94.983", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "22", "noncon": "0", "Jm": "0.01888076" }, { "gkdb_id": "GKA8-12", "pdb_name": "GKA8-12", "ec50_2.5": "0.16", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Mitsuya, M. et al. Discovery of novel 3,6-disubstituted 2-pyridinecarboxamide derivatives as GK activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.03.137", "indexval": "184", "pubchem_id": "10412882", "chembl_id": "CHEMBL559851", "zinc_id": "ZINC000038803149", "bindingdb id": "BDBM50294472", "iupac name": "N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxamide", "smiles": "O=C(c1nc(ccc1Sc1ccc(cc1)C(F)(F)F)Sc1nnc[nH]1)Nc1nccs1", "inchi": "InChI=1S\/C18H11F3N6OS3\/c19-18(20,21)10-1-3-11(4-2-10)30-12-5-6-13(31-17-23-9-24-27-17)25-14(12)15(28)26-16-22-7-8-29-16\/h1-9H,(H,22,26,28)(H,23,24,27)", "inchi-key": "WYLCYSOJGCGVAN-UHFFFAOYSA-N", "molecularformula": "C18H11F3N6OS3", "molecularweight": "480.51", "heavyatoms": "31", "aromaticheavyatoms": "22", "stereocentres": "0", "fractioncsp3": "0.06", "rotatablebonds": "8", "h-bondacceptors": "8", "h-bonddonors": "2", "molarrefractivity": "110.2", "tpsa": "175.2", "ilogp": "1.86", "xlogp3": "4.63", "wlogp": "6.19", "mlogp": "2.37", "silicos-it_logp": "4.92", "consensus_logp": "3.99", "esol_logs": "-5.73", "esol_solubility_mg": "0.000888", "esol_solubility_mol": "0.00000185", "esol_class": "Moderately soluble", "ali_logs": "-8.04", "ali_solubility_mg": "0.00000441", "ali_solubility_mol": "9.19E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.89", "silicos-it_solubility_mg": "0.00000619", "silicos-it_solubility_mol": "1.29E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.94", "lipinski_violations": "0", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.3", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "10.465", "SASA": "716.853", "FOSA": "0.978", "FISA": "131.28", "PISA": "336.94", "WPSA": "247.65", "volume": "1261.49", "donorHB": "2", "accptHB": "7", "dip_2_V": "0.086813", "ACxDN_5_SA": "0.0138097", "glob": "0.787636", "QPpolrz": "43.696", "QPlogPC16": "13.931", "QPlogPoct": "23.554", "QPlogPw": "13.217", "QPlogPo_w": "4.56", "QPlogS": "-6.816", "CIQPlogS": "-7.442", "QPlogHERG": "-6.575", "QPPCaco": "563.598", "QPlogBB": "-0.601", "QPPMDCK": "6051.06", "QPlogKp": "-2.176", "IP_eV": "9.097", "EA_eV": "1.571", "metab": "1", "QPlogKhsa": "0.382", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "116.699", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "22", "noncon": "0", "Jm": "0.00048909" }, { "gkdb_id": "GKA8-13", "pdb_name": "GKA8-13", "ec50_2.5": "0.16", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Mitsuya, M. et al. Discovery of novel 3,6-disubstituted 2-pyridinecarboxamide derivatives as GK activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.03.137", "indexval": "185", "pubchem_id": "45267160", "chembl_id": "CHEMBL564609", "zinc_id": "ZINC000043067474", "bindingdb id": "BDBM50294473", "iupac name": "3-(3-methoxyphenyl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide", "smiles": "COc1cccc(c1)Sc1ccc(nc1C(=O)Nc1nccs1)Sc1nnc[nH]1", "inchi": "InChI=1S\/C18H14N6O2S3\/c1-26-11-3-2-4-12(9-11)28-13-5-6-14(29-18-20-10-21-24-18)22-15(13)16(25)23-17-19-7-8-27-17\/h2-10H,1H3,(H,19,23,25)(H,20,21,24)", "inchi-key": "JYZRFQGUIUNSKZ-UHFFFAOYSA-N", "molecularformula": "C18H14N6O2S3", "molecularweight": "442.54", "heavyatoms": "29", "aromaticheavyatoms": "22", "stereocentres": "0", "fractioncsp3": "0.06", "rotatablebonds": "8", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "111.69", "tpsa": "184.5", "ilogp": "1.93", "xlogp3": "3.71", "wlogp": "4.03", "mlogp": "1.23", "silicos-it_logp": "3.9", "consensus_logp": "2.96", "esol_logs": "-4.95", "esol_solubility_mg": "0.00492", "esol_solubility_mol": "0.0000111", "esol_class": "Moderately soluble", "ali_logs": "-7.28", "ali_solubility_mg": "0.0000234", "ali_solubility_mol": "0.000000053", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.17", "silicos-it_solubility_mg": "0.0000299", "silicos-it_solubility_mol": "6.75E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.37", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.4", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "10.849", "SASA": "642.956", "FOSA": "67.533", "FISA": "127.90", "PISA": "326.82", "WPSA": "120.69", "volume": "1201.6", "donorHB": "2", "accptHB": "7.75", "dip_2_V": "0.097949", "ACxDN_5_SA": "0.0170465", "glob": "0.850139", "QPpolrz": "40.56", "QPlogPC16": "13.898", "QPlogPoct": "22.554", "QPlogPw": "13.421", "QPlogPo_w": "3.474", "QPlogS": "-4.631", "CIQPlogS": "-6.39", "QPlogHERG": "-5.516", "QPPCaco": "606.758", "QPlogBB": "-0.742", "QPPMDCK": "1321.27", "QPlogKp": "-2.053", "IP_eV": "9.038", "EA_eV": "1.497", "metab": "2", "QPlogKhsa": "0.106", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "22", "noncon": "0", "Jm": "0.09162163" }, { "gkdb_id": "GKA8-14", "pdb_name": "GKA8-14", "ec50_2.5": "0.1", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Mitsuya, M. et al. Discovery of novel 3,6-disubstituted 2-pyridinecarboxamide derivatives as GK activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.03.137", "indexval": "186", "pubchem_id": "45271402", "chembl_id": "CHEMBL550901", "zinc_id": "ZINC000043060308", "bindingdb id": "BDBM50294474", "iupac name": "3-(3-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide", "smiles": "Cc1cccc(c1)Sc1ccc(nc1C(=O)Nc1nccs1)Sc1nnc[nH]1", "inchi": "InChI=1S\/C18H14N6OS3\/c1-11-3-2-4-12(9-11)27-13-5-6-14(28-18-20-10-21-24-18)22-15(13)16(25)23-17-19-7-8-26-17\/h2-10H,1H3,(H,19,23,25)(H,20,21,24)", "inchi-key": "MFKQBDAVNUYGAW-UHFFFAOYSA-N", "molecularformula": "C18H14N6OS3", "molecularweight": "426.54", "heavyatoms": "28", "aromaticheavyatoms": "22", "stereocentres": "0", "fractioncsp3": "0.06", "rotatablebonds": "7", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "110.16", "tpsa": "175.2", "ilogp": "1.95", "xlogp3": "4.11", "wlogp": "4.33", "mlogp": "1.75", "silicos-it_logp": "4.36", "consensus_logp": "3.3", "esol_logs": "-5.19", "esol_solubility_mg": "0.00273", "esol_solubility_mol": "0.00000641", "esol_class": "Moderately soluble", "ali_logs": "-7.5", "ali_solubility_mg": "0.0000136", "ali_solubility_mol": "3.18E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.45", "silicos-it_solubility_mg": "0.0000153", "silicos-it_solubility_mol": "3.59E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.98", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.31", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "9.835", "SASA": "645.903", "FOSA": "61.49", "FISA": "121.26", "PISA": "338.88", "WPSA": "124.26", "volume": "1182.55", "donorHB": "2", "accptHB": "7", "dip_2_V": "0.081798", "ACxDN_5_SA": "0.0153266", "glob": "0.837297", "QPpolrz": "40.556", "QPlogPC16": "13.779", "QPlogPoct": "21.908", "QPlogPw": "12.948", "QPlogPo_w": "3.713", "QPlogS": "-5.086", "CIQPlogS": "-6.36", "QPlogHERG": "-5.781", "QPPCaco": "701.435", "QPlogBB": "-0.646", "QPPMDCK": "1616.57", "QPlogKp": "-1.984", "IP_eV": "9.084", "EA_eV": "1.313", "metab": "2", "QPlogKhsa": "0.219", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "22", "noncon": "0", "Jm": "0.03630071" }, { "gkdb_id": "GKA8-2", "pdb_name": "GKA8-2", "ec50_2.5": "1.07", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "PDB ID: 3GOI", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Mitsuya, M. et al. Discovery of novel 3,6-disubstituted 2-pyridinecarboxamide derivatives as GK activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.03.137", "indexval": "175", "pubchem_id": "25229552", "chembl_id": "CHEMBL490961", "zinc_id": "ZINC000039277809", "bindingdb id": "BDBM50248535", "iupac name": "2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide", "smiles": "CNc1ccc(cc1C(=O)Nc1scc(n1)C)Sc1nncn1C", "inchi": "InChI=1S\/C15H16N6OS2\/c1-9-7-23-14(18-9)19-13(22)11-6-10(4-5-12(11)16-2)24-15-20-17-8-21(15)3\/h4-8,16H,1-3H3,(H,18,19,22)", "inchi-key": "XRJAKERBMMBUGR-UHFFFAOYSA-N", "molecularformula": "C15H16N6OS2", "molecularweight": "360.46", "heavyatoms": "24", "aromaticheavyatoms": "16", "stereocentres": "0", "fractioncsp3": "0.2", "rotatablebonds": "6", "h-bondacceptors": "4", "h-bonddonors": "2", "molarrefractivity": "96.01", "tpsa": "138.2", "ilogp": "2.15", "xlogp3": "2.96", "wlogp": "2.64", "mlogp": "1.65", "silicos-it_logp": "2.48", "consensus_logp": "2.37", "esol_logs": "-4.04", "esol_solubility_mg": "0.0331", "esol_solubility_mol": "0.0000918", "esol_class": "Moderately soluble", "ali_logs": "-5.53", "ali_solubility_mg": "0.00107", "ali_solubility_mol": "0.00000298", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.25", "silicos-it_solubility_mg": "0.00204", "silicos-it_solubility_mol": "0.00000566", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.4", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "2.95", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "6.142", "SASA": "638.857", "FOSA": "254.48", "FISA": "115.79", "PISA": "180.62", "WPSA": "87.955", "volume": "1103.24", "donorHB": "1", "accptHB": "6", "dip_2_V": "0.034195", "ACxDN_5_SA": "0.0093918", "glob": "0.808244", "QPpolrz": "36.512", "QPlogPC16": "11.379", "QPlogPoct": "17.279", "QPlogPw": "9.575", "QPlogPo_w": "3.43", "QPlogS": "-5.204", "CIQPlogS": "-5.106", "QPlogHERG": "-5.496", "QPPCaco": "790.371", "QPlogBB": "-0.704", "QPPMDCK": "1163.42", "QPlogKp": "-2.537", "IP_eV": "8.409", "EA_eV": "0.777", "metab": "4", "QPlogKhsa": "0.226", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "0", "Jm": "0.00538349" }, { "gkdb_id": "GKA8-4", "pdb_name": "GKA8-4", "ec50_2.5": "0.25", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "PDB ID: 3A0I", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Mitsuya, M. et al. Discovery of novel 3,6-disubstituted 2-pyridinecarboxamide derivatives as GK activators. Bioorganic Med. Chem. Lett. 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Discovery of novel 3,6-disubstituted 2-pyridinecarboxamide derivatives as GK activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.03.137", "indexval": "177", "pubchem_id": "45270565", "chembl_id": "CHEMBL551445", "zinc_id": "ZINC000043063864", "bindingdb id": "BDBM50294465", "iupac name": "2-(4-fluorophenyl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide", "smiles": "Fc1ccc(cc1)Sc1ccc(cc1C(=O)Nc1scc(n1)C)Sc1nncn1C", "inchi": "InChI=1S\/C20H16FN5OS3\/c1-12-10-28-19(23-12)24-18(27)16-9-15(30-20-25-22-11-26(20)2)7-8-17(16)29-14-5-3-13(21)4-6-14\/h3-11H,1-2H3,(H,23,24,27)", "inchi-key": "WZYQJHUWLLZEDH-UHFFFAOYSA-N", "molecularformula": "C20H16FN5OS3", "molecularweight": "457.57", "heavyatoms": "30", "aromaticheavyatoms": "22", "stereocentres": "0", "fractioncsp3": "0.1", "rotatablebonds": "7", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "117.22", "tpsa": "151.5", "ilogp": "2.6", "xlogp3": "4.6", "wlogp": "5.5", "mlogp": "3.39", "silicos-it_logp": "4.81", "consensus_logp": "4.18", "esol_logs": "-5.66", "esol_solubility_mg": "0.00101", "esol_solubility_mol": "0.00000221", "esol_class": "Moderately soluble", "ali_logs": "-7.51", "ali_solubility_mg": "0.0000142", "ali_solubility_mol": "3.11E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.63", "silicos-it_solubility_mg": "0.0000108", "silicos-it_solubility_mol": "2.35E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.83", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.32", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "6.291", "SASA": "738.327", "FOSA": "165.68", "FISA": "98.844", "PISA": "309.12", "WPSA": "164.68", "volume": "1313.07", "donorHB": "1", "accptHB": "6", "dip_2_V": "0.030137", "ACxDN_5_SA": "0.0081265", "glob": "0.785432", "QPpolrz": "45.495", "QPlogPC16": "14.142", "QPlogPoct": "20.799", "QPlogPw": "10.38", "QPlogPo_w": "5.306", "QPlogS": "-7.219", "CIQPlogS": "-7.441", "QPlogHERG": "-6.478", "QPPCaco": "1144.35", "QPlogBB": "-0.462", "QPPMDCK": "4568.58", "QPlogKp": "-1.676", "IP_eV": "9.213", "EA_eV": "1.198", "metab": "2", "QPlogKhsa": "0.738", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "46.795", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "22", "noncon": "0", "Jm": "0.00058286" }, { "gkdb_id": "GKA8-6", "pdb_name": "GKA8-6", "ec50_2.5": "0.12", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Mitsuya, M. et al. Discovery of novel 3,6-disubstituted 2-pyridinecarboxamide derivatives as GK activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.03.137", "indexval": "178", "pubchem_id": "45273147", "chembl_id": "CHEMBL564110", "zinc_id": "ZINC000043023653", "bindingdb id": "BDBM50294466", "iupac name": "3-(4-fluorophenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide", "smiles": "Fc1ccc(cc1)Sc1ccc(nc1C(=O)Nc1nccs1)Sc1nncn1C", "inchi": "InChI=1S\/C18H13FN6OS3\/c1-25-10-21-24-18(25)29-14-7-6-13(28-12-4-2-11(19)3-5-12)15(22-14)16(26)23-17-20-8-9-27-17\/h2-10H,1H3,(H,20,23,26)", "inchi-key": "YIYCQXYPCZMPSG-UHFFFAOYSA-N", "molecularformula": "C18H13FN6OS3", "molecularweight": "444.53", "heavyatoms": "29", "aromaticheavyatoms": "22", "stereocentres": "0", "fractioncsp3": "0.06", "rotatablebonds": "7", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "110.05", "tpsa": "164.4", "ilogp": "2.85", "xlogp3": "3.79", "wlogp": "4.59", "mlogp": "2.14", "silicos-it_logp": "3.74", "consensus_logp": "3.42", "esol_logs": "-5.08", "esol_solubility_mg": "0.00367", "esol_solubility_mol": "0.00000826", "esol_class": "Moderately soluble", "ali_logs": "-6.94", "ali_solubility_mg": "0.0000514", "ali_solubility_mol": "0.000000116", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.88", "silicos-it_solubility_mg": "0.0000583", "silicos-it_solubility_mol": "0.000000131", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.32", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.33", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "9.82", "SASA": "677.369", "FOSA": "65.368", "FISA": "100.18", "PISA": "337.33", "WPSA": "174.48", "volume": "1220.86", "donorHB": "1", "accptHB": "7", "dip_2_V": "0.078989", "ACxDN_5_SA": "0.0103341", "glob": "0.815551", "QPpolrz": "42.074", "QPlogPC16": "13.475", "QPlogPoct": "21.016", "QPlogPw": "11.422", "QPlogPo_w": "4.377", "QPlogS": "-5.803", "CIQPlogS": "-6.765", "QPlogHERG": "-6.125", "QPPCaco": "1111.43", "QPlogBB": "-0.374", "QPPMDCK": "5009.33", "QPlogKp": "-1.601", "IP_eV": "9.167", "EA_eV": "1.507", "metab": "1", "QPlogKhsa": "0.298", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "46.795", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "22", "noncon": "0", "Jm": "0.01750276" }, { "gkdb_id": "GKA8-7", "pdb_name": "GKA8-7", "ec50_2.5": "0.076", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Mitsuya, M. et al. Discovery of novel 3,6-disubstituted 2-pyridinecarboxamide derivatives as GK activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.03.137", "indexval": "179", "pubchem_id": "10342654", "chembl_id": "CHEMBL563986", "zinc_id": "ZINC000003987575", "bindingdb id": "BDBM50294467", "iupac name": "3-(4-fluorophenyl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide", "smiles": "Fc1ccc(cc1)Sc1ccc(nc1C(=O)Nc1nccs1)Sc1nnc[nH]1", "inchi": "InChI=1S\/C17H11FN6OS3\/c18-10-1-3-11(4-2-10)27-12-5-6-13(28-17-20-9-21-24-17)22-14(12)15(25)23-16-19-7-8-26-16\/h1-9H,(H,19,23,25)(H,20,21,24)", "inchi-key": "ZUVMGEFQHYGEIF-UHFFFAOYSA-N", "molecularformula": "C17H11FN6OS3", "molecularweight": "430.5", "heavyatoms": "28", "aromaticheavyatoms": "22", "stereocentres": "0", "fractioncsp3": "0", "rotatablebonds": "7", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "105.15", "tpsa": "175.2", "ilogp": "1.49", "xlogp3": "3.84", "wlogp": "4.58", "mlogp": "1.9", "silicos-it_logp": "4.27", "consensus_logp": "3.22", "esol_logs": "-5.05", "esol_solubility_mg": "0.00386", "esol_solubility_mol": "0.00000896", "esol_class": "Moderately soluble", "ali_logs": "-7.22", "ali_solubility_mg": "0.0000261", "ali_solubility_mol": "6.07E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.33", "silicos-it_solubility_mg": "0.00002", "silicos-it_solubility_mol": "4.63E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.2", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.2", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "4.874", "SASA": "638.434", "FOSA": "0", "FISA": "127.87", "PISA": "337.73", "WPSA": "172.82", "volume": "1158.36", "donorHB": "2", "accptHB": "7", "dip_2_V": "0.020510", "ACxDN_5_SA": "0.0155059", "glob": "0.835497", "QPpolrz": "39.576", "QPlogPC16": "13.3", "QPlogPoct": "20.982", "QPlogPw": "12.984", "QPlogPo_w": "3.701", "QPlogS": "-5.174", "CIQPlogS": "-6.439", "QPlogHERG": "-5.804", "QPPCaco": "607.044", "QPlogBB": "-0.595", "QPPMDCK": "2551.30", "QPlogKp": "-2.111", "IP_eV": "9.612", "EA_eV": "1.777", "metab": "1", "QPlogKhsa": "0.156", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "46.795", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "22", "noncon": "0", "Jm": "0.02237744" }, { "gkdb_id": "GKA8-8", "pdb_name": "GKA8-8", "ec50_2.5": "0.057", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Mitsuya, M. et al. Discovery of novel 3,6-disubstituted 2-pyridinecarboxamide derivatives as GK activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.03.137", "indexval": "180", "pubchem_id": "10432843", "chembl_id": "CHEMBL551558", "zinc_id": "ZINC000038839655", "bindingdb id": "BDBM50294468", "iupac name": "3-(2-fluorophenyl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide", "smiles": "O=C(c1nc(ccc1Sc1ccccc1F)Sc1nnc[nH]1)Nc1nccs1", "inchi": "InChI=1S\/C17H11FN6OS3\/c18-10-3-1-2-4-11(10)27-12-5-6-13(28-17-20-9-21-24-17)22-14(12)15(25)23-16-19-7-8-26-16\/h1-9H,(H,19,23,25)(H,20,21,24)", "inchi-key": "GYLICSQTNIJEAV-UHFFFAOYSA-N", "molecularformula": "C17H11FN6OS3", "molecularweight": "430.5", "heavyatoms": "28", "aromaticheavyatoms": "22", "stereocentres": "0", "fractioncsp3": "0", "rotatablebonds": "7", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "105.15", "tpsa": "175.2", "ilogp": "1.72", "xlogp3": "3.84", "wlogp": "4.58", "mlogp": "1.9", "silicos-it_logp": "4.27", "consensus_logp": "3.26", "esol_logs": "-5.05", "esol_solubility_mg": "0.00386", "esol_solubility_mol": "0.00000896", "esol_class": "Moderately soluble", "ali_logs": "-7.22", "ali_solubility_mg": "0.0000261", "ali_solubility_mol": "6.07E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.33", "silicos-it_solubility_mg": "0.00002", "silicos-it_solubility_mol": "4.63E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.2", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.21", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "10.488", "SASA": "673.368", "FOSA": "0", "FISA": "131.34", "PISA": "376.48", "WPSA": "165.53", "volume": "1179.65", "donorHB": "2", "accptHB": "7", "dip_2_V": "0.093250", "ACxDN_5_SA": "0.0147015", "glob": "0.801832", "QPpolrz": "40.799", "QPlogPC16": "13.886", "QPlogPoct": "22.323", "QPlogPw": "13.353", "QPlogPo_w": "3.798", "QPlogS": "-5.723", "CIQPlogS": "-6.439", "QPlogHERG": "-6.534", "QPPCaco": "562.806", "QPlogBB": "-0.754", "QPPMDCK": "2144.52", "QPlogKp": "-2.038", "IP_eV": "9.026", "EA_eV": "1.475", "metab": "1", "QPlogKhsa": "0.183", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "37.35", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "22", "noncon": "0", "Jm": "0.00745812" }, { "gkdb_id": "GKA8-9", "pdb_name": "GKA8-9", "ec50_2.5": "0.04", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Mitsuya, M. et al. Discovery of novel 3,6-disubstituted 2-pyridinecarboxamide derivatives as GK activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.03.137", "indexval": "181", "pubchem_id": "10455369", "chembl_id": "CHEMBL558885", "zinc_id": "ZINC000038906814", "bindingdb id": "BDBM50294469", "iupac name": "3-(3-fluorophenyl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide", "smiles": "Fc1cccc(c1)Sc1ccc(nc1C(=O)Nc1nccs1)Sc1nnc[nH]1", "inchi": "InChI=1S\/C17H11FN6OS3\/c18-10-2-1-3-11(8-10)27-12-4-5-13(28-17-20-9-21-24-17)22-14(12)15(25)23-16-19-6-7-26-16\/h1-9H,(H,19,23,25)(H,20,21,24)", "inchi-key": "ZGBJNPCZVCWAHZ-UHFFFAOYSA-N", "molecularformula": "C17H11FN6OS3", "molecularweight": "430.5", "heavyatoms": "28", "aromaticheavyatoms": "22", "stereocentres": "0", "fractioncsp3": "0", "rotatablebonds": "7", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "105.15", "tpsa": "175.2", "ilogp": "1.29", "xlogp3": "3.84", "wlogp": "4.58", "mlogp": "1.9", "silicos-it_logp": "4.27", "consensus_logp": "3.18", "esol_logs": "-5.05", "esol_solubility_mg": "0.00386", "esol_solubility_mol": "0.00000896", "esol_class": "Moderately soluble", "ali_logs": "-7.22", "ali_solubility_mg": "0.0000261", "ali_solubility_mol": "6.07E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.33", "silicos-it_solubility_mg": "0.00002", "silicos-it_solubility_mol": "4.63E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.2", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.19", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "9.813", "SASA": "674.701", "FOSA": "0", "FISA": "131.26", "PISA": "365.68", "WPSA": "177.75", "volume": "1181.75", "donorHB": "2", "accptHB": "7", "dip_2_V": "0.081485", "ACxDN_5_SA": "0.0146724", "glob": "0.801196", "QPpolrz": "40.78", "QPlogPC16": "13.789", "QPlogPoct": "22.196", "QPlogPw": "13.286", "QPlogPo_w": "3.845", "QPlogS": "-5.799", "CIQPlogS": "-6.439", "QPlogHERG": "-6.493", "QPPCaco": "563.843", "QPlogBB": "-0.725", "QPPMDCK": "2506.81", "QPlogKp": "-2.074", "IP_eV": "9.06", "EA_eV": "1.513", "metab": "1", "QPlogKhsa": "0.188", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "46.795", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "22", "noncon": "0", "Jm": "0.00576130" }, { "gkdb_id": "GKA9-14a", "pdb_name": "GKA9-14a", "ec50_2.5": "Not active (@30\u03bcM GKA)", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Ishikawa, M. et al. Discovery of novel 2-(pyridine-2-yl)-1H-benzimidazole derivatives as potent glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.05.038", "indexval": "191", "pubchem_id": "23145575", "chembl_id": "CHEMBL557944", "zinc_id": "ZINC000043059578", "bindingdb id": "", "iupac name": "5-(4-fluorophenoxy)-2-pyridin-2-yl-6-pyrrolidin-2-yl-1H-benzimidazole", "smiles": "Fc1ccc(cc1)Oc1cc2nc([nH]c2cc1C1CCCN1)c1ccccn1", "inchi": "InChI=1S\/C22H19FN4O\/c23-14-6-8-15(9-7-14)28-21-13-20-19(12-16(21)17-5-3-11-24-17)26-22(27-20)18-4-1-2-10-25-18\/h1-2,4,6-10,12-13,17,24H,3,5,11H2,(H,26,27)", "inchi-key": "ZQQZKKTVLQYQNH-UHFFFAOYSA-N", "molecularformula": "C22H19FN4O", "molecularweight": "374.41", "heavyatoms": "28", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.18", "rotatablebonds": "4", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "109.79", "tpsa": "62.83", "ilogp": "3.46", "xlogp3": "3.64", "wlogp": "4.7", "mlogp": "2.82", "silicos-it_logp": "4.87", "consensus_logp": "3.9", "esol_logs": "-4.75", "esol_solubility_mg": "0.00673", "esol_solubility_mol": "0.000018", "esol_class": "Moderately soluble", "ali_logs": "-4.65", "ali_solubility_mg": "0.00842", "ali_solubility_mol": "0.0000225", "ali_class": "Moderately soluble", "silicos-it_logsw": "-8.46", "silicos-it_solubility_mg": "0.00000128", "silicos-it_solubility_mol": "3.43E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.34", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "Yes", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "1", "dipole": "4.988", "SASA": "670.449", "FOSA": "157.54", "FISA": "69.999", "PISA": "396.10", "WPSA": "46.795", "volume": "1168.66", "donorHB": "2", "accptHB": "4.5", "dip_2_V": "0.021285", "ACxDN_5_SA": "0.0094921", "glob": "0.800312", "QPpolrz": "43.115", "QPlogPC16": "12.522", "QPlogPoct": "20.06", "QPlogPw": "11.44", "QPlogPo_w": "4.18", "QPlogS": "-5.371", "CIQPlogS": "-5.193", "QPlogHERG": "-7.378", "QPPCaco": "535.79", "QPlogBB": "0.228", "QPPMDCK": "503.096", "QPlogKp": "-3.285", "IP_eV": "8.776", "EA_eV": "0.842", "metab": "2", "QPlogKhsa": "0.764", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "46.795", "SAamideO": "0", "NandO": "5", "RuleOfThree": "0", "in34": "0", "in56": "26", "noncon": "4", "Jm": "0.00082801" }, { "gkdb_id": "GKA9-15a", "pdb_name": "GKA9-15a", "ec50_2.5": "Not active (@30\u03bcM GKA)", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Ishikawa, M. et al. Discovery of novel 2-(pyridine-2-yl)-1H-benzimidazole derivatives as potent glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.05.038", "indexval": "192", "pubchem_id": "45271096", "chembl_id": "CHEMBL550877", "zinc_id": "ZINC000043121816", "bindingdb id": "", "iupac name": "5-(4-fluorophenoxy)-6-(1-methylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazole", "smiles": "CN1CCCC1c1cc2[nH]c(nc2cc1Oc1ccc(cc1)F)c1ccccn1", "inchi": "InChI=1S\/C23H21FN4O\/c1-28-12-4-6-21(28)17-13-19-20(27-23(26-19)18-5-2-3-11-25-18)14-22(17)29-16-9-7-15(24)8-10-16\/h2-3,5,7-11,13-14,21H,4,6,12H2,1H3,(H,26,27)", "inchi-key": "MIPXTJDEJCSPKE-UHFFFAOYSA-N", "molecularformula": "C23H21FN4O", "molecularweight": "388.44", "heavyatoms": "29", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.22", "rotatablebonds": "4", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "114.69", "tpsa": "54.04", "ilogp": "3.63", "xlogp3": "4.1", "wlogp": "5.04", "mlogp": "3.04", "silicos-it_logp": "4.81", "consensus_logp": "4.12", "esol_logs": "-5.1", "esol_solubility_mg": "0.00306", "esol_solubility_mol": "0.00000789", "esol_class": "Moderately soluble", "ali_logs": "-4.94", "ali_solubility_mg": "0.00445", "ali_solubility_mol": "0.0000115", "ali_class": "Moderately soluble", "silicos-it_logsw": "-8.13", "silicos-it_solubility_mg": "0.00000291", "silicos-it_solubility_mol": "7.48E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.76", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.44", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "Yes", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "1", "dipole": "4.753", "SASA": "698.615", "FOSA": "206.90", "FISA": "56.1", "PISA": "388.81", "WPSA": "46.795", "volume": "1226.73", "donorHB": "1", "accptHB": "5", "dip_2_V": "0.018414", "ACxDN_5_SA": "0.007157", "glob": "0.793281", "QPpolrz": "45.369", "QPlogPC16": "12.72", "QPlogPoct": "19.531", "QPlogPw": "10.392", "QPlogPo_w": "4.599", "QPlogS": "-5.811", "CIQPlogS": "-5.364", "QPlogHERG": "-7.457", "QPPCaco": "725.773", "QPlogBB": "0.362", "QPPMDCK": "698.421", "QPlogKp": "-3.054", "IP_eV": "8.65", "EA_eV": "0.788", "metab": "3", "QPlogKhsa": "0.882", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "46.795", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "26", "noncon": "4", "Jm": "0.00053006" }, { "gkdb_id": "GKA9-15b", "pdb_name": "GKA9-15b", "ec50_2.5": "Not active (@30\u03bcM GKA)", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Ishikawa, M. et al. Discovery of novel 2-(pyridine-2-yl)-1H-benzimidazole derivatives as potent glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery of novel 2-(pyridine-2-yl)-1H-benzimidazole derivatives as potent glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery of novel 2-(pyridine-2-yl)-1H-benzimidazole derivatives as potent glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery of novel 2-(pyridine-2-yl)-1H-benzimidazole derivatives as potent glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery of novel 2-(pyridine-2-yl)-1H-benzimidazole derivatives as potent glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery of novel 2-(pyridine-2-yl)-1H-benzimidazole derivatives as potent glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery of novel 2-(pyridine-2-yl)-1H-benzimidazole derivatives as potent glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery of novel 2-(pyridine-2-yl)-1H-benzimidazole derivatives as potent glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery of novel 2-(pyridine-2-yl)-1H-benzimidazole derivatives as potent glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery of novel 2-(pyridine-2-yl)-1H-benzimidazole derivatives as potent glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.05.038", "indexval": "215", "pubchem_id": "44598465", "chembl_id": "CHEMBL552350", "zinc_id": "ZINC000043018626", "bindingdb id": "BDBM50297767", "iupac name": "1-[(2R)-2-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone", "smiles": "CCS(=O)(=O)c1ccc(cc1)Oc1cc2nc([nH]c2cc1[C@H]1CCCN1C(=O)C)c1ccccn1", "inchi": "InChI=1S\/C26H26N4O4S\/c1-3-35(32,33)19-11-9-18(10-12-19)34-25-16-23-22(28-26(29-23)21-7-4-5-13-27-21)15-20(25)24-8-6-14-30(24)17(2)31\/h4-5,7,9-13,15-16,24H,3,6,8,14H2,1-2H3,(H,28,29)\/t24-\/m1\/s1", "inchi-key": "YKLHMCDLIZAOMC-XMMPIXPASA-N", "molecularformula": "C26H26N4O4S", "molecularweight": "490.57", "heavyatoms": "35", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.27", "rotatablebonds": "7", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "137.64", "tpsa": "113.6", "ilogp": "2.63", "xlogp3": "3.07", "wlogp": "5.27", "mlogp": "2.16", "silicos-it_logp": "4.06", "consensus_logp": "3.44", "esol_logs": "-4.8", "esol_solubility_mg": "0.00782", "esol_solubility_mol": "0.0000159", "esol_class": "Moderately soluble", "ali_logs": "-5.12", "ali_solubility_mg": "0.00369", "ali_solubility_mol": "0.00000753", "ali_class": "Moderately soluble", "silicos-it_logsw": "-8.41", "silicos-it_solubility_mg": "0.0000019", "silicos-it_solubility_mol": "3.86E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.11", "lipinski_violations": "0", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.91", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "Yes", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "11.847", "SASA": "794.519", "FOSA": "315.84", "FISA": "152.08", "PISA": "325.36", "WPSA": "1.23", "volume": "1450.10", "donorHB": "1", "accptHB": "10", "dip_2_V": "0.096785", "ACxDN_5_SA": "0.0125862", "glob": "0.779818", "QPpolrz": "52.418", "QPlogPC16": "15.427", "QPlogPoct": "25.859", "QPlogPw": "16.673", "QPlogPo_w": "2.852", "QPlogS": "-5.639", "CIQPlogS": "-5.805", "QPlogHERG": "-5.272", "QPPCaco": "255.416", "QPlogBB": "-1.342", "QPPMDCK": "165.462", "QPlogKp": "-2.792", "IP_eV": "8.838", "EA_eV": "0.874", "metab": "2", "QPlogKhsa": "0.022", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "86.727", "SAfluorine": "0", "SAamideO": "18.4", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "26", "noncon": "4", "Jm": "0.00181765" }, { "gkdb_id": "GKA9-16p (racemic)", "pdb_name": "GKA9-16p__racemic_", "ec50_2.5": "0.63", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Ishikawa, M. et al. Discovery of novel 2-(pyridine-2-yl)-1H-benzimidazole derivatives as potent glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.05.038", "indexval": "214", "pubchem_id": "44598465", "chembl_id": "CHEMBL552350", "zinc_id": "ZINC000043018626", "bindingdb id": "BDBM50297767", "iupac name": "1-[(2R)-2-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethaone", "smiles": "CCS(=O)(=O)c1ccc(cc1)Oc1cc2nc([nH]c2cc1[C@H]1CCCN1C(=O)C)c1ccccn1", "inchi": "InChI=1S\/C26H26N4O4S\/c1-3-35(32,33)19-11-9-18(10-12-19)34-25-16-23-22(28-26(29-23)21-7-4-5-13-27-21)15-20(25)24-8-6-14-30(24)17(2)31\/h4-5,7,9-13,15-16,24H,3,6,8,14H2,1-2H3,(H,28,29)\/t24-\/m1\/s1", "inchi-key": "YKLHMCDLIZAOMC-XMMPIXPASA-N", "molecularformula": "C26H26N4O4S", "molecularweight": "490.57", "heavyatoms": "35", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.27", "rotatablebonds": "7", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "137.64", "tpsa": "113.6", "ilogp": "2.63", "xlogp3": "3.07", "wlogp": "5.27", "mlogp": "2.16", "silicos-it_logp": "4.06", "consensus_logp": "3.44", "esol_logs": "-4.8", "esol_solubility_mg": "0.00782", "esol_solubility_mol": "0.0000159", "esol_class": "Moderately soluble", "ali_logs": "-5.12", "ali_solubility_mg": "0.00369", "ali_solubility_mol": "0.00000753", "ali_class": "Moderately soluble", "silicos-it_logsw": "-8.41", "silicos-it_solubility_mg": "0.0000019", "silicos-it_solubility_mol": "3.86E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.11", "lipinski_violations": "0", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.91", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "Yes", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "11.847", "SASA": "794.519", "FOSA": "315.84", "FISA": "152.08", "PISA": "325.36", "WPSA": "1.23", "volume": "1450.10", "donorHB": "1", "accptHB": "10", "dip_2_V": "0.096785", "ACxDN_5_SA": "0.0125862", "glob": "0.779818", "QPpolrz": "52.418", "QPlogPC16": "15.427", "QPlogPoct": "25.859", "QPlogPw": "16.673", "QPlogPo_w": "2.852", "QPlogS": "-5.639", "CIQPlogS": "-5.805", "QPlogHERG": "-5.272", "QPPCaco": "255.416", "QPlogBB": "-1.342", "QPPMDCK": "165.462", "QPlogKp": "-2.792", "IP_eV": "8.838", "EA_eV": "0.874", "metab": "2", "QPlogKhsa": "0.022", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "86.727", "SAfluorine": "0", "SAamideO": "18.4", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "26", "noncon": "4", "Jm": "0.00181765" }, { "gkdb_id": "GKA9-16p (-S)", "pdb_name": "GKA9-16p__-S_", "ec50_2.5": "2.3", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Ishikawa, M. et al. Discovery of novel 2-(pyridine-2-yl)-1H-benzimidazole derivatives as potent glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery of novel 2-(pyridine-2-yl)-1H-benzimidazole derivatives as potent glucokinase activators. Bioorganic Med. Chem. Lett. 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Discovery of novel 2-(pyridine-2-yl)-1H-benzimidazole derivatives as potent glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.05.038", "indexval": "189", "pubchem_id": "45271972", "chembl_id": "CHEMBL552141", "zinc_id": "ZINC000043021199", "bindingdb id": "", "iupac name": "ethyl 2-[6-(4-fluorophenoxy)-2-phenyl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate", "smiles": "CCOC(=O)N1CCCC1c1cc2[nH]c(nc2cc1Oc1ccc(cc1)F)c1ccccc1", "inchi": "InChI=1S\/C26H24FN3O3\/c1-2-32-26(31)30-14-6-9-23(30)20-15-21-22(29-25(28-21)17-7-4-3-5-8-17)16-24(20)33-19-12-10-18(27)11-13-19\/h3-5,7-8,10-13,15-16,23H,2,6,9,14H2,1H3,(H,28,29)", "inchi-key": "GBUHKHMECCYFOX-UHFFFAOYSA-N", "molecularformula": "C26H24FN3O3", "molecularweight": "445.49", "heavyatoms": "33", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.23", "rotatablebonds": "7", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "128.18", "tpsa": "67.45", "ilogp": "3.96", "xlogp3": "5.37", "wlogp": "6.17", "mlogp": "3.99", "silicos-it_logp": "5.23", "consensus_logp": "4.94", "esol_logs": "-5.99", "esol_solubility_mg": "0.000452", "esol_solubility_mol": "0.00000101", "esol_class": "Moderately soluble", "ali_logs": "-6.54", "ali_solubility_mg": "0.000128", "ali_solubility_mol": "0.000000288", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.54", "silicos-it_solubility_mg": "0.00000128", "silicos-it_solubility_mol": "2.88E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.2", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.75", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "Yes", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "6.585", "SASA": "757.761", "FOSA": "253.20", "FISA": "61.354", "PISA": "396.40", "WPSA": "46.795", "volume": "1357.14", "donorHB": "1", "accptHB": "4.5", "dip_2_V": "0.031953", "ACxDN_5_SA": "0.0059385", "glob": "0.782318", "QPpolrz": "50.018", "QPlogPC16": "14.093", "QPlogPoct": "21.067", "QPlogPw": "9.908", "QPlogPo_w": "6.139", "QPlogS": "-8.128", "CIQPlogS": "-7.787", "QPlogHERG": "-6.945", "QPPCaco": "2594.64", "QPlogBB": "-0.171", "QPPMDCK": "2501.87", "QPlogKp": "-0.966", "IP_eV": "8.877", "EA_eV": "0.686", "metab": "1", "QPlogKhsa": "1.299", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "46.795", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "26", "noncon": "4", "Jm": "0.00035881" }, { "gkdb_id": "GKA9-5d", "pdb_name": "GKA9-5d", "ec50_2.5": "Not active (@30\u03bcM GKA)", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "", "type": "GKA: Systemic", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2009", "companyinstitution": "Banyu Tsukuba Research Institute (JAPAN)", "primaryreference": "Ishikawa, M. et al. Discovery of novel 2-(pyridine-2-yl)-1H-benzimidazole derivatives as potent glucokinase activators. Bioorganic Med. Chem. Lett. (2009)", "doi": "doi:10.1016\/j.bmcl.2009.05.038", "indexval": "190", "pubchem_id": "45271973", "chembl_id": "CHEMBL552142", "zinc_id": "ZINC000043120249", "bindingdb id": "", "iupac name": "ethyl 2-[6-(4-fluorophenoxy)-3-methyl-2-pyridin-3-ylbenzimidazol-5-yl]pyrrolidine-1-carboxylate", "smiles": "CCOC(=O)N1CCCC1c1cc2c(cc1Oc1ccc(cc1)F)nc(n2C)c1cccnc1", "inchi": "InChI=1S\/C26H25FN4O3\/c1-3-33-26(32)31-13-5-7-22(31)20-14-23-21(15-24(20)34-19-10-8-18(27)9-11-19)29-25(30(23)2)17-6-4-12-28-16-17\/h4,6,8-12,14-16,22H,3,5,7,13H2,1-2H3", "inchi-key": "NGKBREIRXFBRAA-UHFFFAOYSA-N", "molecularformula": "C26H25FN4O3", "molecularweight": "460.5", "heavyatoms": "34", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.27", "rotatablebonds": "7", "h-bondacceptors": "6", "h-bonddonors": "0", "molarrefractivity": "130.88", "tpsa": "69.48", "ilogp": "4.12", "xlogp3": "4.25", "wlogp": "5.58", "mlogp": "3.19", "silicos-it_logp": "4.14", "consensus_logp": "4.26", "esol_logs": "-5.37", "esol_solubility_mg": "0.00198", "esol_solubility_mol": "0.00000429", "esol_class": "Moderately soluble", "ali_logs": "-5.42", "ali_solubility_mg": "0.00175", "ali_solubility_mol": "0.0000038", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.71", "silicos-it_solubility_mg": "0.00000888", "silicos-it_solubility_mol": "1.93E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.09", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.94", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "Yes", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "3.571", "SASA": "762.895", "FOSA": "309.91", "FISA": "82.621", "PISA": "323.56", "WPSA": "46.795", "volume": "1399.67", "donorHB": "0", "accptHB": "6", "dip_2_V": "0.009111", "ACxDN_5_SA": "0", "glob": "0.793204", "QPpolrz": "51.025", "QPlogPC16": "13.851", "QPlogPoct": "20.516", "QPlogPw": "9.583", "QPlogPo_w": "5.49", "QPlogS": "-7.248", "CIQPlogS": "-7.369", "QPlogHERG": "-6.421", "QPPCaco": "1630.83", "QPlogBB": "-0.378", "QPPMDCK": "1514.55", "QPlogKp": "-1.614", "IP_eV": "8.731", "EA_eV": "0.814", "metab": "3", "QPlogKhsa": "0.949", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "46.795", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "26", "noncon": "4", "Jm": "0.00063222" }, { "gkdb_id": "GKI2-GLK1-001", "pdb_name": "GKI2-GLK1-001", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 35.9% \u00b15.9", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1680", "pubchem_id": "3121101", "chembl_id": "CHEMBL4465026", "zinc_id": "ZINC4602692", "bindingdb id": "", "iupac name": "5-[(5-bromothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione", "smiles": "O=C1NC(=O)NC(=O)C1=Cc1ccc(s1)Br", "inchi": "InChI=1S\/C9H5BrN2O3S\/c10-6-2-1-4(16-6)3-5-7(13)11-9(15)12-8(5)14\/h1-3H,(H2,11,12,13,14,15)", "inchi-key": "KPDLPSZANDQPMX-UHFFFAOYSA-N", "molecularformula": "C9H5BrN2O3S", "molecularweight": "301.12", "heavyatoms": "16", "aromaticheavyatoms": "5", "stereocentres": "0", "fractioncsp3": "0", "rotatablebonds": "1", "h-bondacceptors": "3", "h-bonddonors": "2", "molarrefractivity": "68.84", "tpsa": "103.5", "ilogp": "1.13", "xlogp3": "1.7", "wlogp": "0.39", "mlogp": "0.76", "silicos-it_logp": "2.62", "consensus_logp": "1.32", "esol_logs": "-2.94", "esol_solubility_mg": "0.343", "esol_solubility_mol": "0.00114", "esol_class": "Soluble", "ali_logs": "-3.49", "ali_solubility_mg": "0.0977", "ali_solubility_mol": "0.000324", "ali_class": "Soluble", "silicos-it_logsw": "-3.42", "silicos-it_solubility_mg": "0.115", "silicos-it_solubility_mol": "0.000383", "silicos-it_class": "Soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-6.93", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "2", "leadlikeness_violations": "0", "synthetic_accessibility": "2.65", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "2.217", "SASA": "399.478", "FOSA": "17.048", "FISA": "167.81", "PISA": "89.738", "WPSA": "124.87", "volume": "663.609", "donorHB": "2", "accptHB": "4", "dip_2_V": "0.007406", "ACxDN_5_SA": "0.0141606", "glob": "0.921045", "QPpolrz": "19.976", "QPlogPC16": "7.776", "QPlogPoct": "12.131", "QPlogPw": "8.904", "QPlogPo_w": "1.202", "QPlogS": "-2.498", "CIQPlogS": "-4.32", "QPlogHERG": "-3.238", "QPPCaco": "253.8", "QPlogBB": "-0.569", "QPPMDCK": "542.922", "QPlogKp": "-4.104", "IP_eV": "9.685", "EA_eV": "1.76", "metab": "1", "QPlogKhsa": "-0.366", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "77.017", "SAfluorine": "0", "SAamideO": "0", "NandO": "5", "RuleOfThree": "0", "in34": "0", "in56": "11", "noncon": "0", "Jm": "0.07088903" }, { "gkdb_id": "GKI2-GLK1-002", "pdb_name": "GKI2-GLK1-002", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 79.4% \u00b11.3", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1681", "pubchem_id": "5337602", "chembl_id": "CHEMBL3290401", "zinc_id": "ZINC6765351", "bindingdb id": "BDBM50497180", "iupac name": "5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione", "smiles": "O=C1NC(=O)C(=Cc2ccc(c(c2)O)O)C(=O)N1", "inchi": "InChI=1S\/C11H8N2O5\/c14-7-2-1-5(4-8(7)15)3-6-9(16)12-11(18)13-10(6)17\/h1-4,14-15H,(H2,12,13,16,17,18)", "inchi-key": "PJCLRLDOILEINS-UHFFFAOYSA-N", "molecularformula": "C11H8N2O5", "molecularweight": "248.19", "heavyatoms": "18", "aromaticheavyatoms": "6", "stereocentres": "0", "fractioncsp3": "0", "rotatablebonds": "1", "h-bondacceptors": "5", "h-bonddonors": "4", "molarrefractivity": "67.31", "tpsa": "115.7", "ilogp": "0.36", "xlogp3": "0.25", "wlogp": "-1.02", "mlogp": "-0.48", "silicos-it_logp": "0.28", "consensus_logp": "-0.12", "esol_logs": "-1.72", "esol_solubility_mg": "4.76", "esol_solubility_mol": "0.0192", "esol_class": "Very soluble", "ali_logs": "-2.24", "ali_solubility_mg": "1.43", "ali_solubility_mol": "0.00574", "ali_class": "Soluble", "silicos-it_logsw": "-2.16", "silicos-it_solubility_mg": "1.71", "silicos-it_solubility_mol": "0.00689", "silicos-it_class": "Soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.64", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "2", "brenk_alerts": "3", "leadlikeness_violations": "1", "synthetic_accessibility": "2.15", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "2.278", "SASA": "404.246", "FOSA": "16.381", "FISA": "265.2", "PISA": "122.66", "WPSA": "0", "volume": "678.6", "donorHB": "4", "accptHB": "5.5", "dip_2_V": "0.007643", "ACxDN_5_SA": "0.0272112", "glob": "0.923837", "QPpolrz": "19.607", "QPlogPC16": "8.445", "QPlogPoct": "15.581", "QPlogPw": "13.724", "QPlogPo_w": "-0.294", "QPlogS": "-1.573", "CIQPlogS": "-2.775", "QPlogHERG": "-3.349", "QPPCaco": "30.27", "QPlogBB": "-1.749", "QPPMDCK": "11.285", "QPlogKp": "-5.591", "IP_eV": "9.075", "EA_eV": "1.507", "metab": "2", "QPlogKhsa": "-0.612", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "51.734", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "0", "Jm": "0.02205554" }, { "gkdb_id": "GKI2-GLK1-003", "pdb_name": "GKI2-GLK1-003", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 67% \u00b11.8", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1682", "pubchem_id": "258209", "chembl_id": "CHEMBL141159", "zinc_id": "ZINC9066469", "bindingdb id": "BDBM6639", "iupac name": "5-(1,3-benzodioxol-5-ylmethylidene)-1,3-diazinane-2,4,6-trione", "smiles": "O=C1NC(=O)C(=Cc2ccc3c(c2)OCO3)C(=O)N1", "inchi": "InChI=1S\/C12H8N2O5\/c15-10-7(11(16)14-12(17)13-10)3-6-1-2-8-9(4-6)19-5-18-8\/h1-4H,5H2,(H2,13,14,15,16,17)", "inchi-key": "NSJGTQPGBBWIIQ-UHFFFAOYSA-N", "molecularformula": "C12H8N2O5", "molecularweight": "260.2", "heavyatoms": "19", "aromaticheavyatoms": "6", "stereocentres": "0", "fractioncsp3": "0.08", "rotatablebonds": "1", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "69.33", "tpsa": "93.73", "ilogp": "1.19", "xlogp3": "1.68", "wlogp": "-0.71", "mlogp": "0.2", "silicos-it_logp": "1.16", "consensus_logp": "0.71", "esol_logs": "-2.68", "esol_solubility_mg": "0.544", "esol_solubility_mol": "0.00209", "esol_class": "Soluble", "ali_logs": "-3.26", "ali_solubility_mg": "0.142", "ali_solubility_mol": "0.000546", "ali_class": "Soluble", "silicos-it_logsw": "-3.06", "silicos-it_solubility_mg": "0.225", "silicos-it_solubility_mol": "0.000865", "silicos-it_class": "Soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-6.69", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "2", "leadlikeness_violations": "0", "synthetic_accessibility": "2.44", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-1", "dipole": "2.156", "SASA": "386.643", "FOSA": "88.722", "FISA": "165.99", "PISA": "131.92", "WPSA": "0", "volume": "671.871", "donorHB": "2", "accptHB": "5.5", "dip_2_V": "0.006916", "ACxDN_5_SA": "0.0201172", "glob": "0.959500", "QPpolrz": "20.71", "QPlogPC16": "7.626", "QPlogPoct": "12.712", "QPlogPw": "10.582", "QPlogPo_w": "0.298", "QPlogS": "-1.546", "CIQPlogS": "-3.203", "QPlogHERG": "-2.816", "QPPCaco": "264.114", "QPlogBB": "-0.759", "QPPMDCK": "117.321", "QPlogKp": "-3.922", "IP_eV": "9.161", "EA_eV": "1.538", "metab": "0", "QPlogKhsa": "-0.485", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "72.037", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "15", "noncon": "1", "Jm": "0.88498912" }, { "gkdb_id": "GKI2-GLK1-004", "pdb_name": "GKI2-GLK1-004", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 49.4% \u00b17.8", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1683", "pubchem_id": "2243878", "chembl_id": "CHEMBL1538870", "zinc_id": "ZINC2891683", "bindingdb id": "", "iupac name": "5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione", "smiles": "O=C1NC(=O)NC(=O)C1=Cc1ccc(cc1)N1CCOCC1", "inchi": "InChI=1S\/C15H15N3O4\/c19-13-12(14(20)17-15(21)16-13)9-10-1-3-11(4-2-10)18-5-7-22-8-6-18\/h1-4,9H,5-8H2,(H2,16,17,19,20,21)", "inchi-key": "SQEVUYLZKJPAGZ-UHFFFAOYSA-N", "molecularformula": "C15H15N3O4", "molecularweight": "301.3", "heavyatoms": "22", "aromaticheavyatoms": "6", "stereocentres": "0", "fractioncsp3": "0.27", "rotatablebonds": "2", "h-bondacceptors": "4", "h-bonddonors": "2", "molarrefractivity": "88.99", "tpsa": "87.74", "ilogp": "1.38", "xlogp3": "0.71", "wlogp": "-0.98", "mlogp": "0.32", "silicos-it_logp": "1.18", "consensus_logp": "0.52", "esol_logs": "-2.23", "esol_solubility_mg": "1.79", "esol_solubility_mol": "0.00595", "esol_class": "Soluble", "ali_logs": "-2.13", "ali_solubility_mg": "2.23", "ali_solubility_mol": "0.0074", "ali_class": "Soluble", "silicos-it_logsw": "-3.48", "silicos-it_solubility_mg": "0.0995", "silicos-it_solubility_mol": "0.00033", "silicos-it_class": "Soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.63", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "2", "brenk_alerts": "2", "leadlikeness_violations": "0", "synthetic_accessibility": "2.46", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "2.068", "SASA": "490.024", "FOSA": "201.15", "FISA": "168.26", "PISA": "120.60", "WPSA": "0", "volume": "864.038", "donorHB": "2", "accptHB": "6.7", "dip_2_V": "0.004951", "ACxDN_5_SA": "0.0193363", "glob": "0.895301", "QPpolrz": "28.292", "QPlogPC16": "8.899", "QPlogPoct": "15.882", "QPlogPw": "11.951", "QPlogPo_w": "0.904", "QPlogS": "-2.799", "CIQPlogS": "-3.543", "QPlogHERG": "-3.801", "QPPCaco": "251.323", "QPlogBB": "-0.957", "QPPMDCK": "111.192", "QPlogKp": "-4.004", "IP_eV": "9.521", "EA_eV": "1.558", "metab": "1", "QPlogKhsa": "-0.282", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "75.197", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "4", "Jm": "0.04743855" }, { "gkdb_id": "GKI2-GLK1-005", "pdb_name": "GKI2-GLK1-005", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 63.5% \u00b12.8", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1684", "pubchem_id": "93617", "chembl_id": "CHEMBL404233", "zinc_id": "ZINC2831782", "bindingdb id": "BDBM50375176", "iupac name": "5-[[4-(dimethylamino)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione", "smiles": "CN(c1ccc(cc1)C=C1C(=O)N(C)C(=O)N(C1=O)C)C", "inchi": "InChI=1S\/C15H17N3O3\/c1-16(2)11-7-5-10(6-8-11)9-12-13(19)17(3)15(21)18(4)14(12)20\/h5-9H,1-4H3", "inchi-key": "RRRGNIDYMUNGFN-UHFFFAOYSA-N", "molecularformula": "C15H17N3O3", "molecularweight": "287.31", "heavyatoms": "21", "aromaticheavyatoms": "6", "stereocentres": "0", "fractioncsp3": "0.27", "rotatablebonds": "2", "h-bondacceptors": "3", "h-bonddonors": "0", "molarrefractivity": "87.27", "tpsa": "60.93", "ilogp": "2.43", "xlogp3": "1.45", "wlogp": "0.32", "mlogp": "0.72", "silicos-it_logp": "0.72", "consensus_logp": "1.13", "esol_logs": "-2.61", "esol_solubility_mg": "0.698", "esol_solubility_mol": "0.00243", "esol_class": "Soluble", "ali_logs": "-2.34", "ali_solubility_mg": "1.33", "ali_solubility_mol": "0.00462", "ali_class": "Soluble", "silicos-it_logsw": "-2.76", "silicos-it_solubility_mg": "0.504", "silicos-it_solubility_mol": "0.00175", "silicos-it_class": "Soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.02", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "2", "brenk_alerts": "2", "leadlikeness_violations": "0", "synthetic_accessibility": "2.49", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "2.436", "SASA": "554.851", "FOSA": "327.03", "FISA": "101.54", "PISA": "126.27", "WPSA": "0", "volume": "949.344", "donorHB": "0", "accptHB": "5", "dip_2_V": "0.006251", "ACxDN_5_SA": "0", "glob": "0.841919", "QPpolrz": "31.118", "QPlogPC16": "8.59", "QPlogPoct": "12.57", "QPlogPw": "6.867", "QPlogPo_w": "2.499", "QPlogS": "-3.625", "CIQPlogS": "-3.575", "QPlogHERG": "-4.692", "QPPCaco": "1078.90", "QPlogBB": "-0.572", "QPPMDCK": "537.031", "QPlogKp": "-2.658", "IP_eV": "8.42", "EA_eV": "1.369", "metab": "1", "QPlogKhsa": "-0.091", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "95.861", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "0", "Jm": "0.14964720" }, { "gkdb_id": "GKI2-GLK1-006", "pdb_name": "GKI2-GLK1-006", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 59.8% \u00b15.6", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1685", "pubchem_id": "2919433", "chembl_id": "", "zinc_id": "ZINC000001155400", "bindingdb id": "", "iupac name": "5-[(5-bromo-2-methoxyphenyl)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-1,3-diazinane-2,4,6-trione", "smiles": "COc1ccc(cc1\/C=C\/1\\C(=O)NC(=O)N(C1=O)CCC1=CCCCC1)Br", "inchi": "InChI=1S\/C20H21BrN2O4\/c1-27-17-8-7-15(21)11-14(17)12-16-18(24)22-20(26)23(19(16)25)10-9-13-5-3-2-4-6-13\/h5,7-8,11-12H,2-4,6,9-10H2,1H3,(H,22,24,26)\/b16-12+", "inchi-key": "UCKAXDRRFQUIPD-FOWTUZBSSA-N", "molecularformula": "C20H21BrN2O4", "molecularweight": "433.3", "heavyatoms": "27", "aromaticheavyatoms": "6", "stereocentres": "0", "fractioncsp3": "0.35", "rotatablebonds": "5", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "113.42", "tpsa": "75.71", "ilogp": "3.32", "xlogp3": "3.85", "wlogp": "2.94", "mlogp": "2.43", "silicos-it_logp": "3.8", "consensus_logp": "3.27", "esol_logs": "-4.79", "esol_solubility_mg": "0.00709", "esol_solubility_mol": "0.0000164", "esol_class": "Moderately soluble", "ali_logs": "-5.14", "ali_solubility_mg": "0.00317", "ali_solubility_mol": "0.00000731", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.69", "silicos-it_solubility_mg": "0.000885", "silicos-it_solubility_mol": "0.00000204", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.21", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "3", "leadlikeness_violations": "2", "synthetic_accessibility": "3.37", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "3.728", "SASA": "654.115", "FOSA": "335.42", "FISA": "113.10", "PISA": "130.57", "WPSA": "75.006", "volume": "1161.38", "donorHB": "1", "accptHB": "4.75", "dip_2_V": "0.011968", "ACxDN_5_SA": "0.0072617", "glob": "0.816888", "QPpolrz": "37.719", "QPlogPC16": "11.477", "QPlogPoct": "16.58", "QPlogPw": "7.797", "QPlogPo_w": "4.242", "QPlogS": "-5.609", "CIQPlogS": "-6.954", "QPlogHERG": "-5.118", "QPPCaco": "838.086", "QPlogBB": "-0.744", "QPPMDCK": "1052.73", "QPlogKp": "-2.568", "IP_eV": "9.444", "EA_eV": "1.417", "metab": "4", "QPlogKhsa": "0.594", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "4", "Jm": "0.00185656" }, { "gkdb_id": "GKI2-GLK1-007", "pdb_name": "GKI2-GLK1-007", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 54.8% \u00b13.1", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1686", "pubchem_id": "2288313", "chembl_id": "CHEMBL2430368", "zinc_id": "ZINC2990282", "bindingdb id": "", "iupac name": "5-(furan-2-ylmethylidene)-1,3-diphenyl-1,3-diazinane-2,4,6-trione", "smiles": "O=C1C(=Cc2ccco2)C(=O)N(C(=O)N1c1ccccc1)c1ccccc1", "inchi": "InChI=1S\/C21H14N2O4\/c24-19-18(14-17-12-7-13-27-17)20(25)23(16-10-5-2-6-11-16)21(26)22(19)15-8-3-1-4-9-15\/h1-14H", "inchi-key": "UDOWDRWBIHPTLP-UHFFFAOYSA-N", "molecularformula": "C21H14N2O4", "molecularweight": "358.35", "heavyatoms": "27", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0", "rotatablebonds": "3", "h-bondacceptors": "4", "h-bonddonors": "0", "molarrefractivity": "105.81", "tpsa": "70.83", "ilogp": "2.85", "xlogp3": "3.54", "wlogp": "2.99", "mlogp": "1.99", "silicos-it_logp": "2.59", "consensus_logp": "2.79", "esol_logs": "-4.56", "esol_solubility_mg": "0.00987", "esol_solubility_mol": "0.0000276", "esol_class": "Moderately soluble", "ali_logs": "-4.71", "ali_solubility_mg": "0.00695", "ali_solubility_mol": "0.0000194", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.08", "silicos-it_solubility_mg": "0.000299", "silicos-it_solubility_mol": "0.000000836", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.97", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "2", "leadlikeness_violations": "2", "synthetic_accessibility": "3.07", "thiazole_thiadiazole": "No", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "2.117", "SASA": "614.004", "FOSA": "19.549", "FISA": "74.935", "PISA": "519.52", "WPSA": "0", "volume": "1082.62", "donorHB": "0", "accptHB": "4.5", "dip_2_V": "0.004138", "ACxDN_5_SA": "0", "glob": "0.830450", "QPpolrz": "40.85", "QPlogPC16": "12.447", "QPlogPoct": "16.211", "QPlogPw": "9.232", "QPlogPo_w": "4.256", "QPlogS": "-5.171", "CIQPlogS": "-5.974", "QPlogHERG": "-6.753", "QPPCaco": "1928.82", "QPlogBB": "-0.281", "QPPMDCK": "1006.27", "QPlogKp": "-0.878", "IP_eV": "9.241", "EA_eV": "1.376", "metab": "1", "QPlogKhsa": "0.472", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "23", "noncon": "0", "Jm": "0.31997656" }, { "gkdb_id": "GKI2-GLK2-001", "pdb_name": "GKI2-GLK2-001", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 41.5% \u00b14.8", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1687", "pubchem_id": "729040", "chembl_id": "CHEMBL4515993", "zinc_id": "ZINC140307", "bindingdb id": "", "iupac name": "(2S)-2-(3,4-dimethoxyphenyl)-3-nitro-2H-chromene", "smiles": "COc1cc(ccc1OC)[C@@H]1Oc2ccccc2C=C1[N+](=O)[O-]", "inchi": "InChI=1S\/C17H15NO5\/c1-21-15-8-7-12(10-16(15)22-2)17-13(18(19)20)9-11-5-3-4-6-14(11)23-17\/h3-10,17H,1-2H3\/t17-\/m0\/s1", "inchi-key": "PCCRDMCQSCHCTK-KRWDZBQOSA-N", "molecularformula": "C17H15NO5", "molecularweight": "313.3", "heavyatoms": "23", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.18", "rotatablebonds": "4", "h-bondacceptors": "5", "h-bonddonors": "0", "molarrefractivity": "86.49", "tpsa": "73.51", "ilogp": "2.78", "xlogp3": "3.44", "wlogp": "3.02", "mlogp": "1.33", "silicos-it_logp": "1.28", "consensus_logp": "2.37", "esol_logs": "-4.07", "esol_solubility_mg": "0.0266", "esol_solubility_mol": "0.0000848", "esol_class": "Moderately soluble", "ali_logs": "-4.66", "ali_solubility_mg": "0.00678", "ali_solubility_mol": "0.0000216", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.62", "silicos-it_solubility_mg": "0.00745", "silicos-it_solubility_mol": "0.0000238", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.77", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "0", "synthetic_accessibility": "3.98", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "6.051", "SASA": "526.775", "FOSA": "188.42", "FISA": "78.665", "PISA": "259.68", "WPSA": "0", "volume": "924.814", "donorHB": "0", "accptHB": "3.25", "dip_2_V": "0.039593", "ACxDN_5_SA": "0", "glob": "0.871450", "QPpolrz": "31.411", "QPlogPC16": "9.249", "QPlogPoct": "12.374", "QPlogPw": "5.828", "QPlogPo_w": "3.505", "QPlogS": "-4.009", "CIQPlogS": "-5.113", "QPlogHERG": "-4.85", "QPPCaco": "1777.96", "QPlogBB": "-0.308", "QPPMDCK": "921.483", "QPlogKp": "-1.766", "IP_eV": "8.885", "EA_eV": "1.516", "metab": "4", "QPlogKhsa": "0.306", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "1", "Jm": "0.52482329" }, { "gkdb_id": "GKI2-GLK2-002", "pdb_name": "GKI2-GLK2-002", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 72.9% \u00b12.2", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1688", "pubchem_id": "705912", "chembl_id": "CHEMBL4560960", "zinc_id": "ZINC91559", "bindingdb id": "", "iupac name": "(2S)-2-(3,4-diethoxyphenyl)-3-nitro-2H-chromene", "smiles": "CCOc1cc(ccc1OCC)[C@@H]1Oc2ccccc2C=C1[N+](=O)[O-]", "inchi": "InChI=1S\/C19H19NO5\/c1-3-23-17-10-9-14(12-18(17)24-4-2)19-15(20(21)22)11-13-7-5-6-8-16(13)25-19\/h5-12,19H,3-4H2,1-2H3\/t19-\/m0\/s1", "inchi-key": "HGMABLHBLUHIHZ-IBGZPJMESA-N", "molecularformula": "C19H19NO5", "molecularweight": "341.36", "heavyatoms": "25", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.26", "rotatablebonds": "6", "h-bondacceptors": "5", "h-bonddonors": "0", "molarrefractivity": "96.1", "tpsa": "73.51", "ilogp": "3.29", "xlogp3": "4.17", "wlogp": "3.8", "mlogp": "1.8", "silicos-it_logp": "2.05", "consensus_logp": "3.02", "esol_logs": "-4.54", "esol_solubility_mg": "0.00978", "esol_solubility_mol": "0.0000287", "esol_class": "Moderately soluble", "ali_logs": "-5.42", "ali_solubility_mg": "0.00129", "ali_solubility_mol": "0.00000378", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.42", "silicos-it_solubility_mg": "0.00131", "silicos-it_solubility_mol": "0.00000383", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.42", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "1", "synthetic_accessibility": "4.2", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "5.925", "SASA": "620.319", "FOSA": "281.97", "FISA": "78.665", "PISA": "259.68", "WPSA": "0", "volume": "1069.28", "donorHB": "0", "accptHB": "3.25", "dip_2_V": "0.032832", "ACxDN_5_SA": "0", "glob": "0.815229", "QPpolrz": "35.908", "QPlogPC16": "10.497", "QPlogPoct": "13.636", "QPlogPw": "5.612", "QPlogPo_w": "4.448", "QPlogS": "-5.457", "CIQPlogS": "-5.709", "QPlogHERG": "-5.76", "QPPCaco": "1777.96", "QPlogBB": "-0.527", "QPPMDCK": "921.482", "QPlogKp": "-1.574", "IP_eV": "8.848", "EA_eV": "1.507", "metab": "4", "QPlogKhsa": "0.64", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "1", "Jm": "0.03178494" }, { "gkdb_id": "GKI2-GLK2-003", "pdb_name": "GKI2-GLK2-003", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 43.8% \u00b16.5", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1689", "pubchem_id": "1044490", "chembl_id": "CHEMBL4524315", "zinc_id": "ZINC718202", "bindingdb id": "", "iupac name": "(2S)-6-bromo-2-(4-ethoxy-3-methoxyphenyl)-3-nitro-2H-chromene", "smiles": "CCOc1ccc(cc1OC)[C@@H]1Oc2ccc(cc2C=C1[N+](=O)[O-])Br", "inchi": "InChI=1S\/C18H16BrNO5\/c1-3-24-16-6-4-11(10-17(16)23-2)18-14(20(21)22)9-12-8-13(19)5-7-15(12)25-18\/h4-10,18H,3H2,1-2H3\/t18-\/m0\/s1", "inchi-key": "BTRSBKSFEIYBQY-SFHVURJKSA-N", "molecularformula": "C18H16BrNO5", "molecularweight": "406.23", "heavyatoms": "25", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.22", "rotatablebonds": "5", "h-bondacceptors": "5", "h-bonddonors": "0", "molarrefractivity": "98.99", "tpsa": "73.51", "ilogp": "3.29", "xlogp3": "4.5", "wlogp": "4.17", "mlogp": "2.18", "silicos-it_logp": "2.34", "consensus_logp": "3.3", "esol_logs": "-5.22", "esol_solubility_mg": "0.00245", "esol_solubility_mol": "0.00000604", "esol_class": "Moderately soluble", "ali_logs": "-5.76", "ali_solubility_mg": "0.000699", "ali_solubility_mol": "0.00000172", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.81", "silicos-it_solubility_mg": "0.000623", "silicos-it_solubility_mol": "0.00000153", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.58", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "2", "synthetic_accessibility": "4.11", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "4.703", "SASA": "601.93", "FOSA": "235.18", "FISA": "78.64", "PISA": "210.95", "WPSA": "77.148", "volume": "1049.60", "donorHB": "0", "accptHB": "3.25", "dip_2_V": "0.021071", "ACxDN_5_SA": "0", "glob": "0.829791", "QPpolrz": "35.297", "QPlogPC16": "10.522", "QPlogPoct": "13.647", "QPlogPw": "5.483", "QPlogPo_w": "4.557", "QPlogS": "-5.607", "CIQPlogS": "-7.087", "QPlogHERG": "-5.292", "QPPCaco": "1778.92", "QPlogBB": "-0.25", "QPPMDCK": "2439.83", "QPlogKp": "-1.842", "IP_eV": "8.929", "EA_eV": "1.662", "metab": "4", "QPlogKhsa": "0.626", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "16", "noncon": "1", "Jm": "0.01445260" }, { "gkdb_id": "GKI2-GLK2-004", "pdb_name": "GKI2-GLK2-004", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 58.7% \u00b13.1", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1690", "pubchem_id": "1826139", "chembl_id": "CHEMBL4450527", "zinc_id": "ZINC2191685", "bindingdb id": "", "iupac name": "(2S)-6,8-dichloro-2-(3,4-diethoxyphenyl)-3-nitro-2H-chromene", "smiles": "CCOc1cc(ccc1OCC)[C@@H]1Oc2c(Cl)cc(cc2C=C1[N+](=O)[O-])Cl", "inchi": "InChI=1S\/C19H17Cl2NO5\/c1-3-25-16-6-5-11(9-17(16)26-4-2)19-15(22(23)24)8-12-7-13(20)10-14(21)18(12)27-19\/h5-10,19H,3-4H2,1-2H3\/t19-\/m0\/s1", "inchi-key": "MIFCNUVHGHFFFY-IBGZPJMESA-N", "molecularformula": "C19H17Cl2NO5", "molecularweight": "410.25", "heavyatoms": "27", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.26", "rotatablebonds": "6", "h-bondacceptors": "5", "h-bonddonors": "0", "molarrefractivity": "106.12", "tpsa": "73.51", "ilogp": "3.67", "xlogp3": "5.43", "wlogp": "5.11", "mlogp": "2.79", "silicos-it_logp": "3.34", "consensus_logp": "4.07", "esol_logs": "-5.74", "esol_solubility_mg": "0.000751", "esol_solubility_mol": "0.00000183", "esol_class": "Moderately soluble", "ali_logs": "-6.73", "ali_solubility_mg": "0.0000765", "ali_solubility_mol": "0.000000186", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.59", "silicos-it_solubility_mg": "0.000104", "silicos-it_solubility_mol": "0.000000254", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-4.95", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "2", "synthetic_accessibility": "4.24", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "3.525", "SASA": "670.302", "FOSA": "282.65", "FISA": "78.641", "PISA": "170.03", "WPSA": "138.97", "volume": "1159.25", "donorHB": "0", "accptHB": "3.25", "dip_2_V": "0.010717", "ACxDN_5_SA": "0", "glob": "0.796185", "QPpolrz": "38.653", "QPlogPC16": "11.732", "QPlogPoct": "14.785", "QPlogPw": "5.171", "QPlogPo_w": "5.46", "QPlogS": "-7.009", "CIQPlogS": "-7.172", "QPlogHERG": "-5.641", "QPPCaco": "1778.86", "QPlogBB": "-0.224", "QPPMDCK": "5321.11", "QPlogKp": "-1.89", "IP_eV": "8.918", "EA_eV": "1.748", "metab": "4", "QPlogKhsa": "0.902", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "16", "noncon": "1", "Jm": "0.0005173" }, { "gkdb_id": "GKI2-GLK2-005", "pdb_name": "GKI2-GLK2-005", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 68.4% \u00b13.6", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1691", "pubchem_id": "706103", "chembl_id": "CHEMBL4561131", "zinc_id": "ZINC91887", "bindingdb id": "", "iupac name": "(3S)-3-(1,3-benzodioxol-5-yl)-2-nitro-3H-benzo[f]chromene", "smiles": "[O-][N+](=O)C1=Cc2c(O[C@H]1c1ccc3c(c1)OCO3)ccc1c2cccc1", "inchi": "InChI=1S\/C20H13NO5\/c22-21(23)16-10-15-14-4-2-1-3-12(14)5-7-17(15)26-20(16)13-6-8-18-19(9-13)25-11-24-18\/h1-10,20H,11H2\/t20-\/m0\/s1", "inchi-key": "FFBOMGRVEIJACO-FQEVSTJZSA-N", "molecularformula": "C20H13NO5", "molecularweight": "347.32", "heavyatoms": "26", "aromaticheavyatoms": "16", "stereocentres": "1", "fractioncsp3": "0.1", "rotatablebonds": "2", "h-bondacceptors": "5", "h-bonddonors": "0", "molarrefractivity": "97.07", "tpsa": "73.51", "ilogp": "2.94", "xlogp3": "4.56", "wlogp": "3.89", "mlogp": "2.25", "silicos-it_logp": "2.08", "consensus_logp": "3.14", "esol_logs": "-5.19", "esol_solubility_mg": "0.00224", "esol_solubility_mol": "0.00000646", "esol_class": "Moderately soluble", "ali_logs": "-5.83", "ali_solubility_mg": "0.000517", "ali_solubility_mol": "0.00000149", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.78", "silicos-it_solubility_mg": "0.000582", "silicos-it_solubility_mol": "0.00000167", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.18", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "1", "synthetic_accessibility": "4.05", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "0", "dipole": "7.52", "SASA": "537.705", "FOSA": "88.154", "FISA": "78.699", "PISA": "370.85", "WPSA": "0", "volume": "962.289", "donorHB": "0", "accptHB": "3.25", "dip_2_V": "0.058762", "ACxDN_5_SA": "0", "glob": "0.876647", "QPpolrz": "35.256", "QPlogPC16": "10.415", "QPlogPoct": "14.257", "QPlogPw": "7.052", "QPlogPo_w": "3.88", "QPlogS": "-4.542", "CIQPlogS": "-6.191", "QPlogHERG": "-5.297", "QPPCaco": "1776.65", "QPlogBB": "-0.179", "QPPMDCK": "920.747", "QPlogKp": "-1.568", "IP_eV": "8.984", "EA_eV": "1.733", "metab": "3", "QPlogKhsa": "0.5", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "23", "noncon": "2", "Jm": "0.26979332" }, { "gkdb_id": "GKI2-GLK3-001", "pdb_name": "GKI2-GLK3-001", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 72.9% \u00b13.3", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1692", "pubchem_id": "1035652", "chembl_id": "", "zinc_id": "ZINC705822", "bindingdb id": "", "iupac name": "(4R)-6-amino-4-(5-bromo-2-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile", "smiles": "N#CC1=C(N)Oc2c([C@H]1c1cc(Br)ccc1OC)c(C)nn2c1ccccc1", "inchi": "InChI=1S\/C21H17BrN4O2\/c1-12-18-19(15-10-13(22)8-9-17(15)27-2)16(11-23)20(24)28-21(18)26(25-12)14-6-4-3-5-7-14\/h3-10,19H,24H2,1-2H3\/t19-\/m0\/s1", "inchi-key": "AJELWWBGZNUJDL-IBGZPJMESA-N", "molecularformula": "C21H17BrN4O2", "molecularweight": "437.29", "heavyatoms": "28", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.14", "rotatablebonds": "3", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "108.15", "tpsa": "86.09", "ilogp": "3.3", "xlogp3": "4.66", "wlogp": "4.17", "mlogp": "2.59", "silicos-it_logp": "3.37", "consensus_logp": "3.62", "esol_logs": "-5.74", "esol_solubility_mg": "0.000799", "esol_solubility_mol": "0.00000183", "esol_class": "Moderately soluble", "ali_logs": "-6.19", "ali_solubility_mg": "0.000279", "ali_solubility_mol": "0.000000639", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.74", "silicos-it_solubility_mg": "0.0000803", "silicos-it_solubility_mol": "0.000000184", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.66", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.13", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "7.127", "SASA": "643.523", "FOSA": "152.60", "FISA": "132.99", "PISA": "280.76", "WPSA": "77.155", "volume": "1168.94", "donorHB": "2", "accptHB": "4.25", "dip_2_V": "0.043448", "ACxDN_5_SA": "0.0093398", "glob": "0.833930", "QPpolrz": "41.382", "QPlogPC16": "12.991", "QPlogPoct": "20", "QPlogPw": "10.563", "QPlogPo_w": "4.369", "QPlogS": "-7.165", "CIQPlogS": "-8.507", "QPlogHERG": "-5.558", "QPPCaco": "542.894", "QPlogBB": "-0.703", "QPPMDCK": "676.494", "QPlogKp": "-2.693", "IP_eV": "8.767", "EA_eV": "0.471", "metab": "4", "QPlogKhsa": "0.783", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "1", "Jm": "6.05733E-0" }, { "gkdb_id": "GKI2-GLK3-002", "pdb_name": "GKI2-GLK3-002", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 55% \u00b13.3", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1693", "pubchem_id": "690022", "chembl_id": "", "zinc_id": "ZINC59924", "bindingdb id": "", "iupac name": "(4R)-6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile", "smiles": "N#CC1=C(N)Oc2c([C@H]1c1ccc(cc1)F)c(C)nn2c1ccccc1", "inchi": "InChI=1S\/C20H15FN4O\/c1-12-17-18(13-7-9-14(21)10-8-13)16(11-22)19(23)26-20(17)25(24-12)15-5-3-2-4-6-15\/h2-10,18H,23H2,1H3\/t18-\/m0\/s1", "inchi-key": "SDHROKOVSZAYNC-SFHVURJKSA-N", "molecularformula": "C20H15FN4O", "molecularweight": "346.36", "heavyatoms": "26", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.1", "rotatablebonds": "2", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "93.92", "tpsa": "76.86", "ilogp": "2.85", "xlogp3": "4.1", "wlogp": "3.96", "mlogp": "2.7", "silicos-it_logp": "3.06", "consensus_logp": "3.33", "esol_logs": "-4.92", "esol_solubility_mg": "0.00414", "esol_solubility_mol": "0.000012", "esol_class": "Moderately soluble", "ali_logs": "-5.42", "ali_solubility_mg": "0.00132", "ali_solubility_mol": "0.0000038", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.11", "silicos-it_solubility_mg": "0.000268", "silicos-it_solubility_mol": "0.000000774", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-5.5", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.91", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "7.366", "SASA": "597.771", "FOSA": "77.873", "FISA": "135.68", "PISA": "337.41", "WPSA": "46.795", "volume": "1062.03", "donorHB": "2", "accptHB": "3.5", "dip_2_V": "0.051093", "ACxDN_5_SA": "0.0082803", "glob": "0.842151", "QPpolrz": "38.287", "QPlogPC16": "11.565", "QPlogPoct": "18.601", "QPlogPw": "10.328", "QPlogPo_w": "3.669", "QPlogS": "-6.294", "CIQPlogS": "-6.937", "QPlogHERG": "-5.695", "QPPCaco": "511.868", "QPlogBB": "-0.718", "QPPMDCK": "432.842", "QPlogKp": "-2.64", "IP_eV": "8.94", "EA_eV": "0.572", "metab": "2", "QPlogKhsa": "0.669", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "96.918", "SAfluorine": "46.795", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "1", "Jm": "0.00019259" }, { "gkdb_id": "GKI2-GLK3-003", "pdb_name": "GKI2-GLK3-003", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 46.3% \u00b14.8", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1694", "pubchem_id": "914511", "chembl_id": "", "zinc_id": "ZINC499705", "bindingdb id": "", "iupac name": "(4R)-6-amino-4-(furan-3-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[2,3-c]pyrazole-5-carbonitrile", "smiles": "N#CC1=C(N)Oc2c([C@H]1c1cocc1)c(C)nn2c1ccc(cc1)C", "inchi": "InChI=1S\/C19H16N4O2\/c1-11-3-5-14(6-4-11)23-19-16(12(2)22-23)17(13-7-8-24-10-13)15(9-20)18(21)25-19\/h3-8,10,17H,21H2,1-2H3\/t17-\/m0\/s1", "inchi-key": "IPVHWOSWRVBKFJ-KRWDZBQOSA-N", "molecularformula": "C19H16N4O2", "molecularweight": "332.36", "heavyatoms": "25", "aromaticheavyatoms": "16", "stereocentres": "1", "fractioncsp3": "0.16", "rotatablebonds": "2", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "91.19", "tpsa": "90", "ilogp": "2.8", "xlogp3": "3.43", "wlogp": "3.3", "mlogp": "1.31", "silicos-it_logp": "2.54", "consensus_logp": "2.68", "esol_logs": "-4.4", "esol_solubility_mg": "0.0131", "esol_solubility_mol": "0.0000395", "esol_class": "Moderately soluble", "ali_logs": "-5", "ali_solubility_mg": "0.00332", "ali_solubility_mol": "0.00000999", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.44", "silicos-it_solubility_mg": "0.0012", "silicos-it_solubility_mol": "0.00000361", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.89", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "4.06", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "6.699", "SASA": "584.696", "FOSA": "174.24", "FISA": "136.44", "PISA": "274.01", "WPSA": "0", "volume": "1036.96", "donorHB": "2", "accptHB": "4", "dip_2_V": "0.043281", "ACxDN_5_SA": "0.0096749", "glob": "0.847380", "QPpolrz": "36.678", "QPlogPC16": "11.2", "QPlogPoct": "17.88", "QPlogPw": "10.346", "QPlogPo_w": "3.284", "QPlogS": "-6.041", "CIQPlogS": "-6.415", "QPlogHERG": "-5.308", "QPPCaco": "503.503", "QPlogBB": "-0.824", "QPPMDCK": "235.64", "QPlogKp": "-2.877", "IP_eV": "8.801", "EA_eV": "0.467", "metab": "4", "QPlogKhsa": "0.523", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "94.536", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "20", "noncon": "1", "Jm": "0.00040145" }, { "gkdb_id": "GKI2-GLK3-004", "pdb_name": "GKI2-GLK3-004", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 36.8% \u00b16.8", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1695", "pubchem_id": "1421359", "chembl_id": "", "zinc_id": "ZINC9301982", "bindingdb id": "", "iupac name": "(4R)-6-amino-4-(2-chloro-5-nitrophenyl)-1-(3-chlorophenyl)-3-methyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile", "smiles": "N#CC1=C(N)Oc2c([C@H]1c1cc(ccc1Cl)[N+](=O)[O-])c(C)nn2c1cccc(c1)Cl", "inchi": "InChI=1S\/C20H13Cl2N5O3\/c1-10-17-18(14-8-13(27(28)29)5-6-16(14)22)15(9-23)19(24)30-20(17)26(25-10)12-4-2-3-11(21)7-12\/h2-8,18H,24H2,1H3\/t18-\/m0\/s1", "inchi-key": "LMAIGRRTTBXNPY-SFHVURJKSA-N", "molecularformula": "C20H13Cl2N5O3", "molecularweight": "442.25", "heavyatoms": "30", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.1", "rotatablebonds": "3", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "112.8", "tpsa": "122.6", "ilogp": "2.69", "xlogp3": "5.08", "wlogp": "4.61", "mlogp": "3.19", "silicos-it_logp": "1.75", "consensus_logp": "3.47", "esol_logs": "-6", "esol_solubility_mg": "0.000438", "esol_solubility_mol": "0.000000991", "esol_class": "Poorly soluble", "ali_logs": "-7.4", "ali_solubility_mg": "0.0000176", "ali_solubility_mol": "3.99E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.36", "silicos-it_solubility_mg": "0.000192", "silicos-it_solubility_mol": "0.000000434", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-5.39", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "2", "leadlikeness_violations": "2", "synthetic_accessibility": "4.07", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.775", "SASA": "660.656", "FOSA": "78.971", "FISA": "216.81", "PISA": "248.37", "WPSA": "116.49", "volume": "1186.21", "donorHB": "2", "accptHB": "4.5", "dip_2_V": "0.038691", "ACxDN_5_SA": "0.0096328", "glob": "0.820287", "QPpolrz": "41.764", "QPlogPC16": "13.793", "QPlogPoct": "20.715", "QPlogPw": "11.214", "QPlogPo_w": "3.905", "QPlogS": "-7.559", "CIQPlogS": "-8.513", "QPlogHERG": "-5.624", "QPPCaco": "87.06", "QPlogBB": "-1.48", "QPPMDCK": "153.658", "QPlogKp": "-4.352", "IP_eV": "9.12", "EA_eV": "1.302", "metab": "4", "QPlogKhsa": "0.779", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "84.527", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "1", "Jm": "5.41654E-0" }, { "gkdb_id": "GKI2-GLK4-001", "pdb_name": "GKI2-GLK4-001", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 42.8% \u00b12.9", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1696", "pubchem_id": "17201016", "chembl_id": "CHEMBL4446779", "zinc_id": "ZINC12420123", "bindingdb id": "", "iupac name": "N-(3-bromophenyl)-2,3-dichloro-4-methoxybenzenesulfonamide", "smiles": "COc1ccc(c(c1Cl)Cl)S(=O)(=O)Nc1cccc(c1)Br", "inchi": "InChI=1S\/C13H10BrCl2NO3S\/c1-20-10-5-6-11(13(16)12(10)15)21(18,19)17-9-4-2-3-8(14)7-9\/h2-7,17H,1H3", "inchi-key": "XNDXCAINRDSMQQ-UHFFFAOYSA-N", "molecularformula": "C13H10BrCl2NO3S", "molecularweight": "411.1", "heavyatoms": "21", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.08", "rotatablebonds": "4", "h-bondacceptors": "3", "h-bonddonors": "1", "molarrefractivity": "87.77", "tpsa": "63.78", "ilogp": "2.2", "xlogp3": "4.36", "wlogp": "5.46", "mlogp": "3.57", "silicos-it_logp": "3.5", "consensus_logp": "3.82", "esol_logs": "-5.29", "esol_solubility_mg": "0.00209", "esol_solubility_mol": "0.00000508", "esol_class": "Moderately soluble", "ali_logs": "-5.41", "ali_solubility_mg": "0.00158", "ali_solubility_mol": "0.00000385", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.01", "silicos-it_solubility_mg": "0.0000397", "silicos-it_solubility_mol": "9.66E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.71", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "2.78", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "1", "dipole": "7.779", "SASA": "558.026", "FOSA": "90.082", "FISA": "67.601", "PISA": "220.02", "WPSA": "180.31", "volume": "952.532", "donorHB": "1", "accptHB": "5.25", "dip_2_V": "0.063532", "ACxDN_5_SA": "0.0094082", "glob": "0.839004", "QPpolrz": "31.499", "QPlogPC16": "10.532", "QPlogPoct": "15.914", "QPlogPw": "8.835", "QPlogPo_w": "3.545", "QPlogS": "-4.7", "CIQPlogS": "-6.195", "QPlogHERG": "-5.186", "QPPCaco": "2263.80", "QPlogBB": "0.125", "QPPMDCK": "10000", "QPlogKp": "-1.606", "IP_eV": "9.141", "EA_eV": "1.082", "metab": "2", "QPlogKhsa": "0.032", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "0", "Jm": "0.19549365" }, { "gkdb_id": "GKI2-GLK5-001", "pdb_name": "GKI2-GLK5-001", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 69.2% \u00b12.3", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1697", "pubchem_id": "135538499", "chembl_id": "", "zinc_id": "ZINC000150341382", "bindingdb id": "", "iupac name": "1-[4-[[7-[8-[[4-(Carbamimidoylsulfamoyl)anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]phenyl]sulfonylguanidine", "smiles": "NC(=N)NS(=O)(=O)c1ccc(cc1)N\/C=C\/1\\C(=O)C(=C(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)\/C(=C\/Nc1ccc(cc1)S(=O)(=O)NC(=N)N)\/C(=O)C(=C2C(C)C)O)C(C)C)O", "inchi": "InChI=1S\/C44H46N8O10S2\/c1-19(2)31-27-15-21(5)33(39(55)35(27)29(37(53)41(31)57)17-49-23-7-11-25(12-8-23)63(59,60)51-43(45)46)34-22(6)16-28-32(20(3)4)42(58)38(54)30(36(28)40(34)56)18-50-24-9-13-26(14-10-24)64(61,62)52-44(47)48\/h7-20,49-50,55-58H,1-6H3,(H4,45,46,51)(H4,47,48,52)\/b29-17-,30-18-", "inchi-key": "IGBKKSHYYLYFSW-LZUTUTKMSA-N", "molecularformula": "C44H46N8O10S2", "molecularweight": "911.01", "heavyatoms": "64", "aromaticheavyatoms": "24", "stereocentres": "0", "fractioncsp3": "0.18", "rotatablebonds": "13", "h-bondacceptors": "12", "h-bonddonors": "12", "molarrefractivity": "246.03", "tpsa": "347.9", "ilogp": "2.77", "xlogp3": "4.7", "wlogp": "7.43", "mlogp": "0", "silicos-it_logp": "3.01", "consensus_logp": "3.58", "esol_logs": "-7.87", "esol_solubility_mg": "0.0000123", "esol_solubility_mol": "1.35E-08", "esol_class": "Poorly soluble", "ali_logs": "-11.74", "ali_solubility_mg": "1.67E-09", "ali_solubility_mol": "1.84E-12", "ali_class": "Insoluble", "silicos-it_logsw": "-10.81", "silicos-it_solubility_mg": "1.42E-08", "silicos-it_solubility_mol": "1.56E-11", "silicos-it_class": "Insoluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-8.52", "lipinski_violations": "3", "ghose_violations": "4", "veber_violations": "2", "egan_violations": "2", "muegge_violations": "4", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "3", "leadlikeness_violations": "3", "synthetic_accessibility": "6.35", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "2", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.145", "SASA": "1414.08", "FOSA": "505.95", "FISA": "578.35", "PISA": "327.33", "WPSA": "2.445", "volume": "2587.19", "donorHB": "8", "accptHB": "12", "dip_2_V": "0.006641", "ACxDN_5_SA": "0.0240022", "glob": "0.644529", "QPpolrz": "88.312", "QPlogPC16": "33.069", "QPlogPoct": "49.449", "QPlogPw": "28.63", "QPlogPo_w": "5.385", "QPlogS": "-12.83", "CIQPlogS": "-14.037", "QPlogHERG": "-8.845", "QPPCaco": "0.032", "QPlogBB": "-9.857", "QPPMDCK": "0.007", "QPlogKp": "-13.326", "IP_eV": "8.633", "EA_eV": "1.584", "metab": "12", "QPlogKhsa": "1.674", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "0", "SAfluorine": "0", "SAamideO": "0", "NandO": "18", "RuleOfThree": "3", "in34": "0", "in56": "32", "noncon": "0", "Jm": "0" }, { "gkdb_id": "GKI2-GLK5-002", "pdb_name": "GKI2-GLK5-002", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 66.9% \u00b14.5", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1698", "pubchem_id": "24207239", "chembl_id": "CHEMBL4541264", "zinc_id": "ZINC150341899", "bindingdb id": "", "iupac name": "1-{[(5-Aminonaphthyl)amino]methylene}-7-(8-{[(5-aminonaphthyl)amino]methylene}-1,6-dihydroxy-3-methyl-5-(methylethyl)-7-oxo(2-naphthyl))-3,8-dihydroxy-6-met hyl-4-(methylethyl)naphthalen-2-one", "smiles": "CC(C1=C(O)C(=O)\/C(=C\\Nc2cccc3c2cccc3N)\/c2c1cc(C)c(c2O)c1c(C)cc2c(c1O)\/C(=C\/Nc1cccc3c1cccc3N)\/C(=O)C(=C2C(C)C)O)C", "inchi": "InChI=1S\/C50H46N4O6\/c1-23(2)39-31-19-25(5)41(47(57)43(31)33(45(55)49(39)59)21-53-37-17-9-11-27-29(37)13-7-15-35(27)51)42-26(6)20-32-40(24(3)4)50(60)46(56)34(44(32)48(42)58)22-54-38-18-10-12-28-30(38)14-8-16-36(28)52\/h7-24,53-54,57-60H,51-52H2,1-6H3\/b33-21-,34-22-", "inchi-key": "KSGDKJTVCJWQNJ-YWQXDYITSA-N", "molecularformula": "C50H46N4O6", "molecularweight": "798.92", "heavyatoms": "60", "aromaticheavyatoms": "32", "stereocentres": "0", "fractioncsp3": "0.16", "rotatablebonds": "7", "h-bondacceptors": "6", "h-bonddonors": "8", "molarrefractivity": "245.47", "tpsa": "191.1", "ilogp": "5.57", "xlogp3": "9.31", "wlogp": "10.41", "mlogp": "2.89", "silicos-it_logp": "8.62", "consensus_logp": "7.36", "esol_logs": "-10.59", "esol_solubility_mg": "2.05E-08", "esol_solubility_mol": "2.56E-11", "esol_class": "Insoluble", "ali_logs": "-13.23", "ali_solubility_mg": "4.74E-11", "ali_solubility_mol": "5.94E-14", "ali_class": "Insoluble", "silicos-it_logsw": "-14.2", "silicos-it_solubility_mg": "4.99E-12", "silicos-it_solubility_mol": "6.25E-15", "silicos-it_class": "Insoluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-4.56", "lipinski_violations": "2", "ghose_violations": "4", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "5", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "2", "synthetic_accessibility": "6.19", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "2.682", "SASA": "1280.62", "FOSA": "496.08", "FISA": "263.08", "PISA": "521.45", "WPSA": "0", "volume": "2393.81", "donorHB": "7", "accptHB": "9", "dip_2_V": "0.003006", "ACxDN_5_SA": "0.0185939", "glob": "0.675779", "QPpolrz": "84.995", "QPlogPC16": "29.207", "QPlogPoct": "44.281", "QPlogPw": "23.946", "QPlogPo_w": "8.045", "QPlogS": "-12.37", "CIQPlogS": "-13.551", "QPlogHERG": "-9.265", "QPPCaco": "31.7", "QPlogBB": "-4.181", "QPPMDCK": "11.863", "QPlogKp": "-3.091", "IP_eV": "7.679", "EA_eV": "1.149", "metab": "13", "QPlogKhsa": "2.035", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "62.039", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "2", "in34": "0", "in56": "40", "noncon": "0", "Jm": "2.71278E-1" }, { "gkdb_id": "GKI2-GLK5-003", "pdb_name": "GKI2-GLK5-003", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 57.8% \u00b13.3", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1699", "pubchem_id": "24207241", "chembl_id": "CHEMBL4473339", "zinc_id": "", "bindingdb id": "", "iupac name": "4-[[(Z)-[7-[(8Z)-1,6-dihydroxy-8-[[(2-hydroxy-4-sulfonaphthalen-1-yl)amino]methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]-3-hydroxynaphthalene-1-sulfonic acid", "smiles": "Oc1cc2c(cccc2c(c1)S(=O)(=O)[O-])N\/C=C\/1\\C(=O)C(=C(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)\/C(=C\/Nc1cccc3c1cc(O)cc3S(=O)(=O)[O-])\/C(=O)C(=C2C(C)C)O)C(C)C)O", "inchi": "InChI=1S\/C50H44N2O14S2\/c1-21(2)39-31-13-23(5)41(47(57)43(31)33(45(55)49(39)59)19-51-35-11-7-9-27-29(35)15-25(53)17-37(27)67(61,62)63)42-24(6)14-32-40(22(3)4)50(60)46(56)34(44(32)48(42)58)20-52-36-12-8-10-28-30(36)16-26(54)18-38(28)68(64,65)66\/h7-22,51-54,57-60H,1-6H3,(H,61,62,63)(H,64,65,66)\/p-2\/b33-19-,34-20-", "inchi-key": "YGIHFLPRFOAHFD-NBDJWBGESA-L", "molecularformula": "C50H42N2O14S2", "molecularweight": "959", "heavyatoms": "68", "aromaticheavyatoms": "32", "stereocentres": "0", "fractioncsp3": "0.16", "rotatablebonds": "9", "h-bondacceptors": "14", "h-bonddonors": "8", "molarrefractivity": "256.72", "tpsa": "310.7", "ilogp": "3.67", "xlogp3": "7.46", "wlogp": "10.61", "mlogp": "1.95", "silicos-it_logp": "5.91", "consensus_logp": "5.92", "esol_logs": "-10.24", "esol_solubility_mg": "5.52E-08", "esol_solubility_mol": "5.76E-11", "esol_class": "Insoluble", "ali_logs": "-13.82", "ali_solubility_mg": "1.46E-11", "ali_solubility_mol": "1.52E-14", "ali_class": "Insoluble", "silicos-it_logsw": "-12.2", "silicos-it_solubility_mg": "6.08E-10", "silicos-it_solubility_mol": "6.34E-13", "silicos-it_class": "Insoluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-6.85", "lipinski_violations": "3", "ghose_violations": "4", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "6", "bioavailability_score": "0.11", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "3", "synthetic_accessibility": "6.42", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "2", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.952", "SASA": "1378.24", "FOSA": "497.56", "FISA": "521.18", "PISA": "354.12", "WPSA": "5.378", "volume": "2593.38", "donorHB": "8", "accptHB": "16.5", "dip_2_V": "0.009456", "ACxDN_5_SA": "0.0338612", "glob": "0.662344", "QPpolrz": "88.815", "QPlogPC16": "32.322", "QPlogPoct": "52.058", "QPlogPw": "32.77", "QPlogPo_w": "5.141", "QPlogS": "-10.79", "CIQPlogS": "-13.769", "QPlogHERG": "-5.069", "QPPCaco": "0.007", "QPlogBB": "-8.489", "QPPMDCK": "0.002", "QPlogKp": "-8.053", "IP_eV": "7.951", "EA_eV": "1.289", "metab": "13", "QPlogKhsa": "0.594", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "0", "SAfluorine": "0", "SAamideO": "0", "NandO": "16", "RuleOfThree": "3", "in34": "0", "in56": "40", "noncon": "0", "Jm": "1.355E-13" }, { "gkdb_id": "GKI2-GLK6-001", "pdb_name": "GKI2-GLK6-001", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 64% \u00b11.9", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1700", "pubchem_id": "1509261", "chembl_id": "CHEMBL4529883", "zinc_id": "ZINC55142307", "bindingdb id": "", "iupac name": "1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]prop-1-ynyl]cycloheptan-1-ol", "smiles": "OC1(CCCCCC1)C#CCN1CCCC[C@@H]1c1cccnc1", "inchi": "InChI=1S\/C20H28N2O\/c23-20(11-4-1-2-5-12-20)13-8-16-22-15-6-3-10-19(22)18-9-7-14-21-17-18\/h7,9,14,17,19,23H,1-6,10-12,15-16H2\/t19-\/m1\/s1", "inchi-key": "QIUQYYZJIZDBNU-LJQANCHMSA-N", "molecularformula": "C20H28N2O", "molecularweight": "312.45", "heavyatoms": "23", "aromaticheavyatoms": "6", "stereocentres": "1", "fractioncsp3": "0.65", "rotatablebonds": "2", "h-bondacceptors": "3", "h-bonddonors": "1", "molarrefractivity": "98.45", "tpsa": "36.36", "ilogp": "3.34", "xlogp3": "2.48", "wlogp": "3.07", "mlogp": "2.76", "silicos-it_logp": "3.73", "consensus_logp": "3.08", "esol_logs": "-3.4", "esol_solubility_mg": "0.124", "esol_solubility_mol": "0.000398", "esol_class": "Soluble", "ali_logs": "-2.89", "ali_solubility_mg": "0.404", "ali_solubility_mol": "0.00129", "ali_class": "Soluble", "silicos-it_logsw": "-4.35", "silicos-it_solubility_mg": "0.014", "silicos-it_solubility_mol": "0.0000448", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "No", "log _kp": "-6.45", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "0", "synthetic_accessibility": "3.79", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "1", "dipole": "3.488", "SASA": "621.228", "FOSA": "409.67", "FISA": "67.867", "PISA": "143.68", "WPSA": "0", "volume": "1111.21", "donorHB": "1", "accptHB": "4.25", "dip_2_V": "0.010947", "ACxDN_5_SA": "0.0068413", "glob": "0.835179", "QPpolrz": "37.121", "QPlogPC16": "10.253", "QPlogPoct": "15.632", "QPlogPw": "7.422", "QPlogPo_w": "3.65", "QPlogS": "-4.176", "CIQPlogS": "-2.759", "QPlogHERG": "-5.61", "QPPCaco": "561.334", "QPlogBB": "0.072", "QPPMDCK": "293.202", "QPlogKp": "-3.943", "IP_eV": "9.273", "EA_eV": "0.073", "metab": "7", "QPlogKhsa": "0.649", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "3", "RuleOfThree": "1", "in34": "0", "in56": "12", "noncon": "12", "Jm": "0.00237902" }, { "gkdb_id": "GKI2-GLK6-002", "pdb_name": "GKI2-GLK6-002", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 36.7% \u00b16.7", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1701", "pubchem_id": "1807539", "chembl_id": "CHEMBL4565932", "zinc_id": "ZINC55382701", "bindingdb id": "", "iupac name": "3-[5-[(2R)-2-pyridin-3-ylpiperidin-1-yl]pent-3-ynoxy]propanenitrile", "smiles": "N#CCCOCCC#CCN1CCCC[C@@H]1c1cccnc1", "inchi": "InChI=1S\/C18H23N3O\/c19-10-7-15-22-14-5-1-3-12-21-13-4-2-9-18(21)17-8-6-11-20-16-17\/h6,8,11,16,18H,2,4-5,7,9,12-15H2\/t18-\/m1\/s1", "inchi-key": "WFOPXJCHESDCGB-GOSISDBHSA-N", "molecularformula": "C18H23N3O", "molecularweight": "297.39", "heavyatoms": "22", "aromaticheavyatoms": "6", "stereocentres": "1", "fractioncsp3": "0.56", "rotatablebonds": "6", "h-bondacceptors": "4", "h-bonddonors": "0", "molarrefractivity": "90.58", "tpsa": "49.15", "ilogp": "3.22", "xlogp3": "1.02", "wlogp": "2.31", "mlogp": "1.36", "silicos-it_logp": "3.35", "consensus_logp": "2.25", "esol_logs": "-2.13", "esol_solubility_mg": "2.19", "esol_solubility_mol": "0.00737", "esol_class": "Soluble", "ali_logs": "-1.64", "ali_solubility_mg": "6.78", "ali_solubility_mol": "0.0228", "ali_class": "Very soluble", "silicos-it_logsw": "-4.44", "silicos-it_solubility_mg": "0.0107", "silicos-it_solubility_mol": "0.0000361", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "No", "log _kp": "-7.39", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "0", "synthetic_accessibility": "3.41", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "1", "dipole": "7.333", "SASA": "632.626", "FOSA": "386.64", "FISA": "80.703", "PISA": "165.27", "WPSA": "0", "volume": "1094.51", "donorHB": "0", "accptHB": "6.7", "dip_2_V": "0.049122", "ACxDN_5_SA": "0", "glob": "0.811894", "QPpolrz": "34.09", "QPlogPC16": "10.091", "QPlogPoct": "14.835", "QPlogPw": "7.749", "QPlogPo_w": "2.281", "QPlogS": "-3.175", "CIQPlogS": "-2.628", "QPlogHERG": "-6.09", "QPPCaco": "424.126", "QPlogBB": "-0.336", "QPPMDCK": "216.569", "QPlogKp": "-3.719", "IP_eV": "9.244", "EA_eV": "-0.06", "metab": "9", "QPlogKhsa": "-0.337", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "87.327", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "1", "in34": "0", "in56": "12", "noncon": "5", "Jm": "0.03790992" }, { "gkdb_id": "GKI2-GLK7-001", "pdb_name": "GKI2-GLK7-001", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 74.2% \u00b13.2", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1702", "pubchem_id": "3439114", "chembl_id": "CHEMBL1363132", "zinc_id": "", "bindingdb id": "BDBM41996", "iupac name": "6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid", "smiles": "OC(=O)[C@@H]1Nc2c(I)cccc2C2=CC=C[C@@H]12", "inchi": "InChI=1S\/C13H10INO2\/c14-10-6-2-5-8-7-3-1-4-9(7)12(13(16)17)15-11(8)10\/h1-6,9,12,15H,(H,16,17)\/t9-,12-\/m1\/s1", "inchi-key": "HTANKPJGMCMTBV-BXKDBHETSA-N", "molecularformula": "C13H10INO2", "molecularweight": "339.13", "heavyatoms": "17", "aromaticheavyatoms": "6", "stereocentres": "3", "fractioncsp3": "0.15", "rotatablebonds": "1", "h-bondacceptors": "2", "h-bonddonors": "2", "molarrefractivity": "77.79", "tpsa": "49.33", "ilogp": "2.03", "xlogp3": "2.88", "wlogp": "2.17", "mlogp": "0.53", "silicos-it_logp": "2.19", "consensus_logp": "1.96", "esol_logs": "-3.95", "esol_solubility_mg": "0.0379", "esol_solubility_mol": "0.000112", "esol_class": "Soluble", "ali_logs": "-3.58", "ali_solubility_mg": "0.0901", "ali_solubility_mol": "0.000266", "ali_class": "Soluble", "silicos-it_logsw": "-3.22", "silicos-it_solubility_mg": "0.203", "silicos-it_solubility_mol": "0.0006", "silicos-it_class": "Soluble", "gi_absorption": "High", "bbb_permeant": "Yes", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-6.32", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.85", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "0", "synthetic_accessibility": "3.59", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "1", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "3.133", "SASA": "439.13", "FOSA": "17.29", "FISA": "99.699", "PISA": "244.76", "WPSA": "77.378", "volume": "744.028", "donorHB": "2", "accptHB": "3", "dip_2_V": "0.013189", "ACxDN_5_SA": "0.0096615", "glob": "0.904269", "QPpolrz": "25.317", "QPlogPC16": "8.724", "QPlogPoct": "13.228", "QPlogPw": "8.81", "QPlogPo_w": "2.924", "QPlogS": "-3.305", "CIQPlogS": "-5.428", "QPlogHERG": "-2.441", "QPPCaco": "284.483", "QPlogBB": "-0.12", "QPPMDCK": "429.104", "QPlogKp": "-2.399", "IP_eV": "8.241", "EA_eV": "0.917", "metab": "4", "QPlogKhsa": "-0.179", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "87.992", "SAfluorine": "0", "SAamideO": "0", "NandO": "3", "RuleOfThree": "0", "in34": "0", "in56": "13", "noncon": "2", "Jm": "0.67094618" }, { "gkdb_id": "GKI2-GLK8-001", "pdb_name": "GKI2-GLK8-001", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 41.8% \u00b15.4", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1703", "pubchem_id": "5117411", "chembl_id": "CHEMBL4446229", "zinc_id": "ZINC6898551", "bindingdb id": "", "iupac name": "(3-amino-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl)-(3-nitrophenyl)methanone", "smiles": "O=C(c1sc2c(c1N)ccc(n2)c1cccnc1)c1cccc(c1)[N+](=O)[O-]", "inchi": "InChI=1S\/C19H12N4O3S\/c20-16-14-6-7-15(12-4-2-8-21-10-12)22-19(14)27-18(16)17(24)11-3-1-5-13(9-11)23(25)26\/h1-10H,20H2", "inchi-key": "OBCGCZIAEQMENA-UHFFFAOYSA-N", "molecularformula": "C19H12N4O3S", "molecularweight": "376.39", "heavyatoms": "27", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0", "rotatablebonds": "4", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "105.95", "tpsa": "142.9", "ilogp": "2.19", "xlogp3": "4.17", "wlogp": "4.09", "mlogp": "0.9", "silicos-it_logp": "2.6", "consensus_logp": "2.79", "esol_logs": "-5.11", "esol_solubility_mg": "0.00291", "esol_solubility_mol": "0.00000772", "esol_class": "Moderately soluble", "ali_logs": "-6.88", "ali_solubility_mg": "0.0000496", "ali_solubility_mol": "0.000000132", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.54", "silicos-it_solubility_mg": "0.000108", "silicos-it_solubility_mol": "0.000000287", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.64", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "2", "leadlikeness_violations": "2", "synthetic_accessibility": "3.24", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.492", "SASA": "629.295", "FOSA": "0", "FISA": "222.83", "PISA": "373.01", "WPSA": "33.44", "volume": "1092.42", "donorHB": "1", "accptHB": "5.5", "dip_2_V": "0.038574", "ACxDN_5_SA": "0.0087399", "glob": "0.815152", "QPpolrz": "37.917", "QPlogPC16": "13.001", "QPlogPoct": "18.158", "QPlogPw": "11.077", "QPlogPo_w": "2.457", "QPlogS": "-3.847", "CIQPlogS": "-4.878", "QPlogHERG": "-7.028", "QPPCaco": "19.039", "QPlogBB": "-1.493", "QPPMDCK": "11.532", "QPlogKp": "-5.895", "IP_eV": "8.591", "EA_eV": "1.501", "metab": "4", "QPlogKhsa": "0.3", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "64.235", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "0", "Jm": "6.82183E-0" }, { "gkdb_id": "GKI2-GLK9-001", "pdb_name": "GKI2-GLK9-001", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "TcGlcK inhibition @ 20 \u03bcM GKI (relative to control) = 42.7% \u00b16.6", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2019", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Mercaldi, G. F., D\u2019Antonio, E. L., Aguessi, A., Rodriguez, A. & Cordeiro, A. T. Discovery of antichagasic inhibitors by high-throughput screening with Trypanosoma cruzi glucokinase. Bioorganic Med. Chem. Lett. (2019)", "doi": "doi:10.1016\/j.bmcl.2019.05.037", "indexval": "1704", "pubchem_id": "2171072", "chembl_id": "CHEMBL209016", "zinc_id": "ZINC2780061", "bindingdb id": "BDBM50185088", "iupac name": "2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide", "smiles": "COc1cc(ccc1OC)C(=O)Nc1sc2c(c1C(=O)N)CCCCC2", "inchi": "InChI=1S\/C19H22N2O4S\/c1-24-13-9-8-11(10-14(13)25-2)18(23)21-19-16(17(20)22)12-6-4-3-5-7-15(12)26-19\/h8-10H,3-7H2,1-2H3,(H2,20,22)(H,21,23)", "inchi-key": "OBTRHSACGAHRDM-UHFFFAOYSA-N", "molecularformula": "C19H22N2O4S", "molecularweight": "374.45", "heavyatoms": "26", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.37", "rotatablebonds": "6", "h-bondacceptors": "4", "h-bonddonors": "2", "molarrefractivity": "101.85", "tpsa": "118.8", "ilogp": "2.68", "xlogp3": "3.91", "wlogp": "3.19", "mlogp": "1.63", "silicos-it_logp": "4.15", "consensus_logp": "3.11", "esol_logs": "-4.54", "esol_solubility_mg": "0.0107", "esol_solubility_mol": "0.0000287", "esol_class": "Moderately soluble", "ali_logs": "-6.11", "ali_solubility_mg": "0.000294", "ali_solubility_mol": "0.000000785", "ali_class": "Poorly soluble", "silicos-it_logsw": "-5.36", "silicos-it_solubility_mg": "0.00163", "silicos-it_solubility_mol": "0.00000437", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.81", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.38", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "1.726", "SASA": "683.311", "FOSA": "377.69", "FISA": "151.62", "PISA": "119.61", "WPSA": "34.382", "volume": "1187.05", "donorHB": "2", "accptHB": "5.5", "dip_2_V": "0.00251", "ACxDN_5_SA": "0.0113831", "glob": "0.793463", "QPpolrz": "39.284", "QPlogPC16": "11.883", "QPlogPoct": "18.772", "QPlogPw": "10.464", "QPlogPo_w": "3.488", "QPlogS": "-5.957", "CIQPlogS": "-4.907", "QPlogHERG": "-5.444", "QPPCaco": "361.417", "QPlogBB": "-1.259", "QPPMDCK": "254.07", "QPlogKp": "-3.413", "IP_eV": "9.121", "EA_eV": "0.731", "metab": "6", "QPlogKhsa": "0.505", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "93.151", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "11", "noncon": "5", "Jm": "0.00016" }, { "gkdb_id": "GKI3-1", "pdb_name": "GKI3-1", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Ki (inhibitor constant) (\u03bcM) = 32\u00b126", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2021", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Green, S. B. et al. Synthesis, biochemical, and biological evaluation of C2 linkage derivatives of amino sugars, inhibitors of glucokinase from Trypanosoma cruzi. Bioorganic Med. Chem. Lett. (2021)", "doi": "doi:10.1016\/j.bmcl.2021.128227", "indexval": "1705", "pubchem_id": "21677942", "chembl_id": "", "zinc_id": "ZINC38816654", "bindingdb id": "", "iupac name": "N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide", "smiles": "OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)c1ccccc1", "inchi": "InChI=1S\/C13H17NO6\/c15-6-8-10(16)11(17)9(13(19)20-8)14-12(18)7-4-2-1-3-5-7\/h1-5,8-11,13,15-17,19H,6H2,(H,14,18)\/t8-,9-,10-,11-,13-\/m1\/s1", "inchi-key": "VSGKVJPCJOJUBP-VDWIVTDKSA-N", "molecularformula": "C13H17NO6", "molecularweight": "283.28", "heavyatoms": "20", "aromaticheavyatoms": "6", "stereocentres": "5", "fractioncsp3": "0.46", "rotatablebonds": "4", "h-bondacceptors": "6", "h-bonddonors": "5", "molarrefractivity": "67.09", "tpsa": "119.2", "ilogp": "0.08", "xlogp3": "0.5", "wlogp": "-1.78", "mlogp": "-1.17", "silicos-it_logp": "-1.15", "consensus_logp": "-0.7", "esol_logs": "-1.87", "esol_solubility_mg": "3.83", "esol_solubility_mol": "0.0135", "esol_class": "Very soluble", "ali_logs": "-2.57", "ali_solubility_mg": "0.755", "ali_solubility_mol": "0.00267", "ali_class": "Soluble", "silicos-it_logsw": "-0.47", "silicos-it_solubility_mg": "94.9", "silicos-it_solubility_mol": "0.335", "silicos-it_class": "Soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.67", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "3.68", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "3.82", "SASA": "516.254", "FOSA": "112.31", "FISA": "209.14", "PISA": "194.79", "WPSA": "0", "volume": "873.934", "donorHB": "5", "accptHB": "11", "dip_2_V": "0.016700", "ACxDN_5_SA": "0.0476447", "glob": "0.856289", "QPpolrz": "26.186", "QPlogPC16": "10.275", "QPlogPoct": "22.036", "QPlogPw": "20.323", "QPlogPo_w": "-0.966", "QPlogS": "-1.856", "CIQPlogS": "-1.483", "QPlogHERG": "-4.786", "QPPCaco": "102.943", "QPlogBB": "-1.76", "QPPMDCK": "42.372", "QPlogKp": "-4.016", "IP_eV": "9.817", "EA_eV": "0.388", "metab": "3", "QPlogKhsa": "-0.942", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "57.313", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "5", "Jm": "0.38099604" }, { "gkdb_id": "GKI3-10", "pdb_name": "GKI3-10", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Ki (inhibitor constant) (\u03bcM) = Inactive (>500)", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2021", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Green, S. B. et al. Synthesis, biochemical, and biological evaluation of C2 linkage derivatives of amino sugars, inhibitors of glucokinase from Trypanosoma cruzi. Bioorganic Med. Chem. Lett. (2021)", "doi": "doi:10.1016\/j.bmcl.2021.128227", "indexval": "1714", "pubchem_id": "155632152", "chembl_id": "", "zinc_id": "ZINC000170563175", "bindingdb id": "", "iupac name": "5-methyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]furan-2-carboxamide", "smiles": "OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O)O)NC(=O)c1ccc(o1)C", "inchi": "InChI=1S\/C12H17NO7\/c1-5-2-3-6(19-5)11(17)13-8-10(16)9(15)7(4-14)20-12(8)18\/h2-3,7-10,12,14-16,18H,4H2,1H3,(H,13,17)\/t7-,8+,9-,10-,12-\/m1\/s1", "inchi-key": "SESASYLTORGSTP-VEOFNUSFSA-N", "molecularformula": "C12H17NO7", "molecularweight": "287.27", "heavyatoms": "20", "aromaticheavyatoms": "5", "stereocentres": "5", "fractioncsp3": "0.58", "rotatablebonds": "4", "h-bondacceptors": "7", "h-bonddonors": "5", "molarrefractivity": "64.32", "tpsa": "132.3", "ilogp": "0.46", "xlogp3": "-1.13", "wlogp": "-1.88", "mlogp": "-2.18", "silicos-it_logp": "-1.24", "consensus_logp": "-1.19", "esol_logs": "-0.83", "esol_solubility_mg": "42.5", "esol_solubility_mol": "0.148", "esol_class": "Very soluble", "ali_logs": "-1.16", "ali_solubility_mg": "19.9", "ali_solubility_mol": "0.0694", "ali_class": "Very soluble", "silicos-it_logsw": "-0.07", "silicos-it_solubility_mg": "242", "silicos-it_solubility_mol": "0.841", "silicos-it_class": "Soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-8.85", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "4.08", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "6.358", "SASA": "503.815", "FOSA": "220.08", "FISA": "197.85", "PISA": "85.867", "WPSA": "0", "volume": "867.571", "donorHB": "5", "accptHB": "11.5", "dip_2_V": "0.046592", "ACxDN_5_SA": "0.0510401", "glob": "0.873166", "QPpolrz": "24.892", "QPlogPC16": "9.451", "QPlogPoct": "22.077", "QPlogPw": "19.968", "QPlogPo_w": "-1.15", "QPlogS": "-1.697", "CIQPlogS": "-1.341", "QPlogHERG": "-3.994", "QPPCaco": "131.705", "QPlogBB": "-1.589", "QPPMDCK": "55.302", "QPlogKp": "-4.191", "IP_eV": "9.038", "EA_eV": "-0.16", "metab": "5", "QPlogKhsa": "-0.947", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "58.151", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "11", "noncon": "5", "Jm": "0.37096201" }, { "gkdb_id": "GKI3-11", "pdb_name": "GKI3-11", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Ki (inhibitor constant) (\u03bcM) = Inactive (>500)", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2021", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Green, S. B. et al. Synthesis, biochemical, and biological evaluation of C2 linkage derivatives of amino sugars, inhibitors of glucokinase from Trypanosoma cruzi. Bioorganic Med. Chem. Lett. (2021)", "doi": "doi:10.1016\/j.bmcl.2021.128227", "indexval": "1715", "pubchem_id": "155632150", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-1-benzofuran-2-carboxamide", "smiles": "OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O)O)NC(=O)c1cc2c(o1)cccc2", "inchi": "InChI=1S\/C15H17NO7\/c17-6-10-12(18)13(19)11(15(21)23-10)16-14(20)9-5-7-3-1-2-4-8(7)22-9\/h1-5,10-13,15,17-19,21H,6H2,(H,16,20)\/t10-,11+,12-,13-,15-\/m1\/s1", "inchi-key": "ZALGFXBCDJIIBL-WPLOAARJSA-N", "molecularformula": "C15H17NO7", "molecularweight": "323.3", "heavyatoms": "23", "aromaticheavyatoms": "9", "stereocentres": "5", "fractioncsp3": "0.4", "rotatablebonds": "4", "h-bondacceptors": "7", "h-bonddonors": "5", "molarrefractivity": "76.86", "tpsa": "132.3", "ilogp": "1.34", "xlogp3": "-0.19", "wlogp": "-1.04", "mlogp": "-1.34", "silicos-it_logp": "-0.71", "consensus_logp": "-0.39", "esol_logs": "-1.75", "esol_solubility_mg": "5.75", "esol_solubility_mol": "0.0178", "esol_class": "Very soluble", "ali_logs": "-2.13", "ali_solubility_mg": "2.37", "ali_solubility_mol": "0.00734", "ali_class": "Soluble", "silicos-it_logsw": "-1.35", "silicos-it_solubility_mg": "14.6", "silicos-it_solubility_mol": "0.0451", "silicos-it_class": "Soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-8.41", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "4.17", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "7.355", "SASA": "536.403", "FOSA": "123.64", "FISA": "197.58", "PISA": "215.17", "WPSA": "0", "volume": "940.845", "donorHB": "5", "accptHB": "11.5", "dip_2_V": "0.057490", "ACxDN_5_SA": "0.0479393", "glob": "0.865669", "QPpolrz": "29.059", "QPlogPC16": "11.038", "QPlogPoct": "23.89", "QPlogPw": "20.924", "QPlogPo_w": "-0.656", "QPlogS": "-2.005", "CIQPlogS": "-2.101", "QPlogHERG": "-4.732", "QPPCaco": "132.495", "QPlogBB": "-1.616", "QPPMDCK": "55.661", "QPlogKp": "-3.731", "IP_eV": "8.958", "EA_eV": "0.471", "metab": "4", "QPlogKhsa": "-0.869", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "61.089", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "15", "noncon": "5", "Jm": "0.59376246" }, { "gkdb_id": "GKI3-12", "pdb_name": "GKI3-12", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Ki (inhibitor constant) (\u03bcM) = Inactive (>500)", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2021", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Green, S. B. et al. Synthesis, biochemical, and biological evaluation of C2 linkage derivatives of amino sugars, inhibitors of glucokinase from Trypanosoma cruzi. Bioorganic Med. Chem. Lett. (2021)", "doi": "doi:10.1016\/j.bmcl.2021.128227", "indexval": "1716", "pubchem_id": "155247289", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "N-[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]furan-3-carboxamide", "smiles": "OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O)O)NC(=O)c1ccoc1", "inchi": "InChI=1S\/C11H15NO7\/c13-3-6-8(14)9(15)7(11(17)19-6)12-10(16)5-1-2-18-4-5\/h1-2,4,6-9,11,13-15,17H,3H2,(H,12,16)\/t6-,7+,8-,9-,11-\/m1\/s1", "inchi-key": "KCSKKUKGQIPPAF-WNPHYYBUSA-N", "molecularformula": "C11H15NO7", "molecularweight": "273.24", "heavyatoms": "19", "aromaticheavyatoms": "5", "stereocentres": "4", "fractioncsp3": "0.55", "rotatablebonds": "4", "h-bondacceptors": "7", "h-bonddonors": "5", "molarrefractivity": "59.36", "tpsa": "132.3", "ilogp": "0.48", "xlogp3": "-1.87", "wlogp": "-2.19", "mlogp": "-2.46", "silicos-it_logp": "-1.73", "consensus_logp": "-1.56", "esol_logs": "-0.29", "esol_solubility_mg": "141", "esol_solubility_mol": "0.517", "esol_class": "Very soluble", "ali_logs": "-0.39", "ali_solubility_mg": "111", "ali_solubility_mol": "0.407", "ali_class": "Very soluble", "silicos-it_logsw": "0.31", "silicos-it_solubility_mg": "555", "silicos-it_solubility_mol": "2.03", "silicos-it_class": "Soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-9.29", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "4.09", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "6.902", "SASA": "458.013", "FOSA": "112.56", "FISA": "208.76", "PISA": "136.68", "WPSA": "0", "volume": "796.815", "donorHB": "5", "accptHB": "11.5", "dip_2_V": "0.059784", "ACxDN_5_SA": "0.0561442", "glob": "0.907525", "QPpolrz": "22.545", "QPlogPC16": "9.412", "QPlogPoct": "21.648", "QPlogPw": "20.277", "QPlogPo_w": "-1.401", "QPlogS": "-1.34", "CIQPlogS": "-1.156", "QPlogHERG": "-3.68", "QPPCaco": "103.795", "QPlogBB": "-1.548", "QPPMDCK": "42.752", "QPlogKp": "-4.213", "IP_eV": "9.378", "EA_eV": "-0.17", "metab": "4", "QPlogKhsa": "-0.931", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "54.83", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "11", "noncon": "5", "Jm": "0.76444283" }, { "gkdb_id": "GKI3-13", "pdb_name": "GKI3-13", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Ki (inhibitor constant) (\u03bcM) = Inactive (>500)", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2021", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Green, S. B. et al. Synthesis, biochemical, and biological evaluation of C2 linkage derivatives of amino sugars, inhibitors of glucokinase from Trypanosoma cruzi. Bioorganic Med. Chem. Lett. (2021)", "doi": "doi:10.1016\/j.bmcl.2021.128227", "indexval": "1717", "pubchem_id": "131700285", "chembl_id": "", "zinc_id": "ZINC000247881333", "bindingdb id": "", "iupac name": "2-Benzamido-2-Deoxy-d-glucopyranose(alpha\/beta mixture)", "smiles": "OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)NC(=O)c1ccccc1", "inchi": "InChI=1S\/C13H17NO6\/c15-6-8-10(16)11(17)9(13(19)20-8)14-12(18)7-4-2-1-3-5-7\/h1-5,8-11,13,15-17,19H,6H2,(H,14,18)\/t8-,9-,10+,11-,13-\/m1\/s1", "inchi-key": "VSGKVJPCJOJUBP-BZNQNGANSA-N", "molecularformula": "C13H17NO6", "molecularweight": "283.28", "heavyatoms": "20", "aromaticheavyatoms": "6", "stereocentres": "5", "fractioncsp3": "0.46", "rotatablebonds": "4", "h-bondacceptors": "6", "h-bonddonors": "5", "molarrefractivity": "67.09", "tpsa": "119.2", "ilogp": "1.16", "xlogp3": "0.5", "wlogp": "-1.78", "mlogp": "-1.17", "silicos-it_logp": "-1.15", "consensus_logp": "-0.49", "esol_logs": "-1.87", "esol_solubility_mg": "3.83", "esol_solubility_mol": "0.0135", "esol_class": "Very soluble", "ali_logs": "-2.57", "ali_solubility_mg": "0.755", "ali_solubility_mol": "0.00267", "ali_class": "Soluble", "silicos-it_logsw": "-0.47", "silicos-it_solubility_mg": "94.9", "silicos-it_solubility_mol": "0.335", "silicos-it_class": "Soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.67", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "3.68", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "8.751", "SASA": "512.484", "FOSA": "115.67", "FISA": "202.01", "PISA": "194.79", "WPSA": "0", "volume": "870.293", "donorHB": "5", "accptHB": "11", "dip_2_V": "0.087994", "ACxDN_5_SA": "0.0479951", "glob": "0.860191", "QPpolrz": "26.041", "QPlogPC16": "10.208", "QPlogPoct": "22.937", "QPlogPw": "20.265", "QPlogPo_w": "-0.925", "QPlogS": "-1.819", "CIQPlogS": "-1.483", "QPlogHERG": "-4.723", "QPPCaco": "120.293", "QPlogBB": "-1.679", "QPPMDCK": "50.142", "QPlogKp": "-3.884", "IP_eV": "9.375", "EA_eV": "0.114", "metab": "3", "QPlogKhsa": "-0.937", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "58.764", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "5", "Jm": "0.56077508" }, { "gkdb_id": "GKI3-14", "pdb_name": "GKI3-14", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Ki (inhibitor constant) (\u03bcM) = Inactive (>500)", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2021", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Green, S. B. et al. Synthesis, biochemical, and biological evaluation of C2 linkage derivatives of amino sugars, inhibitors of glucokinase from Trypanosoma cruzi. Bioorganic Med. Chem. Lett. (2021)", "doi": "doi:10.1016\/j.bmcl.2021.128227", "indexval": "1718", "pubchem_id": "157635323", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "3-bromo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide", "smiles": "OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)NC(=O)c1cccc(c1)Br", "inchi": "InChI=1S\/C13H16BrNO6\/c14-7-3-1-2-6(4-7)12(19)15-9-11(18)10(17)8(5-16)21-13(9)20\/h1-4,8-11,13,16-18,20H,5H2,(H,15,19)\/t8-,9-,10+,11-,13-\/m1\/s1", "inchi-key": "RVVGAIYGOTZFAS-BZNQNGANSA-N", "molecularformula": "C13H16BrNO6", "molecularweight": "362.17", "heavyatoms": "21", "aromaticheavyatoms": "6", "stereocentres": "5", "fractioncsp3": "0.46", "rotatablebonds": "4", "h-bondacceptors": "6", "h-bonddonors": "5", "molarrefractivity": "74.79", "tpsa": "119.2", "ilogp": "1.63", "xlogp3": "-0.24", "wlogp": "-1.02", "mlogp": "-0.51", "silicos-it_logp": "-0.46", "consensus_logp": "-0.12", "esol_logs": "-1.88", "esol_solubility_mg": "4.76", "esol_solubility_mol": "0.0131", "esol_class": "Very soluble", "ali_logs": "-1.81", "ali_solubility_mg": "5.66", "ali_solubility_mol": "0.0156", "ali_class": "Very soluble", "silicos-it_logsw": "-1.28", "silicos-it_solubility_mg": "18.9", "silicos-it_solubility_mol": "0.0521", "silicos-it_class": "Soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-8.68", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.82", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "7.658", "SASA": "541.731", "FOSA": "115.61", "FISA": "202.11", "PISA": "146.79", "WPSA": "77.204", "volume": "923.659", "donorHB": "5", "accptHB": "11", "dip_2_V": "0.063492", "ACxDN_5_SA": "0.045404", "glob": "0.846686", "QPpolrz": "27.718", "QPlogPC16": "10.886", "QPlogPoct": "23.465", "QPlogPw": "20.037", "QPlogPo_w": "-0.454", "QPlogS": "-2.451", "CIQPlogS": "-2.694", "QPlogHERG": "-4.713", "QPPCaco": "120.012", "QPlogBB": "-1.549", "QPPMDCK": "132.442", "QPlogKp": "-4.055", "IP_eV": "9.798", "EA_eV": "0.597", "metab": "3", "QPlogKhsa": "-0.895", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "61.503", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "5", "Jm": "0.11289754" }, { "gkdb_id": "GKI3-15", "pdb_name": "GKI3-15", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Ki (inhibitor constant) (\u03bcM) = Inactive (>500)", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2021", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Green, S. B. et al. Synthesis, biochemical, and biological evaluation of C2 linkage derivatives of amino sugars, inhibitors of glucokinase from Trypanosoma cruzi. Bioorganic Med. Chem. Lett. (2021)", "doi": "doi:10.1016\/j.bmcl.2021.128227", "indexval": "1719", "pubchem_id": "155632151", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "4-(chloromethyl)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide", "smiles": "OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)NC(=O)c1ccc(cc1)CCl", "inchi": "InChI=1S\/C14H18ClNO6\/c15-5-7-1-3-8(4-2-7)13(20)16-10-12(19)11(18)9(6-17)22-14(10)21\/h1-4,9-12,14,17-19,21H,5-6H2,(H,16,20)\/t9-,10-,11+,12-,14-\/m1\/s1", "inchi-key": "RDSWJSXGECZDMG-YGEZULPYSA-N", "molecularformula": "C14H18ClNO6", "molecularweight": "331.75", "heavyatoms": "22", "aromaticheavyatoms": "6", "stereocentres": "5", "fractioncsp3": "0.5", "rotatablebonds": "5", "h-bondacceptors": "6", "h-bonddonors": "5", "molarrefractivity": "76.85", "tpsa": "119.2", "ilogp": "1.66", "xlogp3": "0.89", "wlogp": "-1.2", "mlogp": "-0.65", "silicos-it_logp": "-0.12", "consensus_logp": "0.12", "esol_logs": "-2.33", "esol_solubility_mg": "1.55", "esol_solubility_mol": "0.00468", "esol_class": "Soluble", "ali_logs": "-2.98", "ali_solubility_mg": "0.348", "ali_solubility_mol": "0.00105", "ali_class": "Soluble", "silicos-it_logsw": "-1.47", "silicos-it_solubility_mg": "11.2", "silicos-it_solubility_mol": "0.0337", "silicos-it_class": "Soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.69", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "0", "synthetic_accessibility": "3.83", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "9.593", "SASA": "563.599", "FOSA": "168.79", "FISA": "194.42", "PISA": "130.43", "WPSA": "69.945", "volume": "967.836", "donorHB": "5", "accptHB": "11", "dip_2_V": "0.095092", "ACxDN_5_SA": "0.0436423", "glob": "0.839580", "QPpolrz": "29.33", "QPlogPC16": "11.078", "QPlogPoct": "24.348", "QPlogPw": "19.923", "QPlogPo_w": "-0.237", "QPlogS": "-2.658", "CIQPlogS": "-2.201", "QPlogHERG": "-4.75", "QPPCaco": "141.947", "QPlogBB": "-1.526", "QPPMDCK": "144.897", "QPlogKp": "-3.971", "IP_eV": "9.441", "EA_eV": "0.424", "metab": "4", "QPlogKhsa": "-0.843", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "64.075", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "5", "Jm": "0.07797349" }, { "gkdb_id": "GKI3-16", "pdb_name": "GKI3-16", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Ki (inhibitor constant) (\u03bcM) = Inactive (>500)", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2021", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Green, S. B. et al. Synthesis, biochemical, and biological evaluation of C2 linkage derivatives of amino sugars, inhibitors of glucokinase from Trypanosoma cruzi. Bioorganic Med. Chem. Lett. (2021)", "doi": "doi:10.1016\/j.bmcl.2021.128227", "indexval": "1720", "pubchem_id": "155632152", "chembl_id": "", "zinc_id": "ZINC000170563175", "bindingdb id": "", "iupac name": "5-methyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]furan-2-carboxamide", "smiles": "OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)NC(=O)c1ccc(o1)C", "inchi": "InChI=1S\/C12H17NO7\/c1-5-2-3-6(19-5)11(17)13-8-10(16)9(15)7(4-14)20-12(8)18\/h2-3,7-10,12,14-16,18H,4H2,1H3,(H,13,17)\/t7-,8-,9+,10-,12-\/m1\/s1", "inchi-key": "SESASYLTORGSTP-WSOSLHDDSA-N", "molecularformula": "C12H17NO7", "molecularweight": "287.27", "heavyatoms": "20", "aromaticheavyatoms": "5", "stereocentres": "5", "fractioncsp3": "0.58", "rotatablebonds": "4", "h-bondacceptors": "7", "h-bonddonors": "5", "molarrefractivity": "64.32", "tpsa": "132.3", "ilogp": "1.52", "xlogp3": "-1.13", "wlogp": "-1.88", "mlogp": "-2.18", "silicos-it_logp": "-1.24", "consensus_logp": "-0.98", "esol_logs": "-0.83", "esol_solubility_mg": "42.5", "esol_solubility_mol": "0.148", "esol_class": "Very soluble", "ali_logs": "-1.16", "ali_solubility_mg": "19.9", "ali_solubility_mol": "0.0694", "ali_class": "Very soluble", "silicos-it_logsw": "-0.07", "silicos-it_solubility_mg": "242", "silicos-it_solubility_mol": "0.841", "silicos-it_class": "Soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-8.85", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "4.08", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "7.294", "SASA": "519.606", "FOSA": "214.37", "FISA": "209.17", "PISA": "96.063", "WPSA": "0", "volume": "876.961", "donorHB": "5", "accptHB": "11.5", "dip_2_V": "0.060662", "ACxDN_5_SA": "0.049489", "glob": "0.852729", "QPpolrz": "25.365", "QPlogPC16": "9.593", "QPlogPoct": "22.45", "QPlogPw": "20.152", "QPlogPo_w": "-1.223", "QPlogS": "-1.842", "CIQPlogS": "-1.341", "QPlogHERG": "-4.373", "QPPCaco": "102.878", "QPlogBB": "-1.776", "QPPMDCK": "42.344", "QPlogKp": "-4.364", "IP_eV": "9.252", "EA_eV": "0.037", "metab": "5", "QPlogKhsa": "-0.987", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "55.799", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "11", "noncon": "5", "Jm": "0.17888236" }, { "gkdb_id": "GKI3-17", "pdb_name": "GKI3-17", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Ki (inhibitor constant) (\u03bcM) = Inactive (>500)", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2021", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Green, S. B. et al. Synthesis, biochemical, and biological evaluation of C2 linkage derivatives of amino sugars, inhibitors of glucokinase from Trypanosoma cruzi. Bioorganic Med. Chem. Lett. (2021)", "doi": "doi:10.1016\/j.bmcl.2021.128227", "indexval": "1721", "pubchem_id": "155632150", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-1-benzofuran-2-carboxamide", "smiles": "OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)NC(=O)c1cc2c(o1)cccc2", "inchi": "InChI=1S\/C15H17NO7\/c17-6-10-12(18)13(19)11(15(21)23-10)16-14(20)9-5-7-3-1-2-4-8(7)22-9\/h1-5,10-13,15,17-19,21H,6H2,(H,16,20)\/t10-,11-,12+,13-,15-\/m1\/s1", "inchi-key": "ZALGFXBCDJIIBL-ZHZXCYKASA-N", "molecularformula": "C15H17NO7", "molecularweight": "323.3", "heavyatoms": "23", "aromaticheavyatoms": "9", "stereocentres": "5", "fractioncsp3": "0.4", "rotatablebonds": "4", "h-bondacceptors": "7", "h-bonddonors": "5", "molarrefractivity": "76.86", "tpsa": "132.3", "ilogp": "1.08", "xlogp3": "-0.19", "wlogp": "-1.04", "mlogp": "-1.34", "silicos-it_logp": "-0.71", "consensus_logp": "-0.44", "esol_logs": "-1.75", "esol_solubility_mg": "5.75", "esol_solubility_mol": "0.0178", "esol_class": "Very soluble", "ali_logs": "-2.13", "ali_solubility_mg": "2.37", "ali_solubility_mol": "0.00734", "ali_class": "Soluble", "silicos-it_logsw": "-1.35", "silicos-it_solubility_mg": "14.6", "silicos-it_solubility_mol": "0.0451", "silicos-it_class": "Soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-8.41", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "4.17", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "7.986", "SASA": "552.274", "FOSA": "117.79", "FISA": "208.86", "PISA": "225.61", "WPSA": "0", "volume": "950.395", "donorHB": "5", "accptHB": "11.5", "dip_2_V": "0.067101", "ACxDN_5_SA": "0.0465617", "glob": "0.846473", "QPpolrz": "29.541", "QPlogPC16": "11.209", "QPlogPoct": "24.206", "QPlogPw": "21.11", "QPlogPo_w": "-0.72", "QPlogS": "-2.168", "CIQPlogS": "-2.101", "QPlogHERG": "-5.092", "QPPCaco": "103.57", "QPlogBB": "-1.802", "QPPMDCK": "42.651", "QPlogKp": "-3.902", "IP_eV": "9.141", "EA_eV": "0.649", "metab": "4", "QPlogKhsa": "-0.901", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "58.796", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "15", "noncon": "5", "Jm": "0.27509325" }, { "gkdb_id": "GKI3-18", "pdb_name": "GKI3-18", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Ki (inhibitor constant) (\u03bcM) = Inactive (>500)", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2021", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Green, S. B. et al. Synthesis, biochemical, and biological evaluation of C2 linkage derivatives of amino sugars, inhibitors of glucokinase from Trypanosoma cruzi. Bioorganic Med. Chem. Lett. (2021)", "doi": "doi:10.1016\/j.bmcl.2021.128227", "indexval": "1722", "pubchem_id": "155247289", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "N-[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]furan-3-carboxamide", "smiles": "OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)NC(=O)c1ccoc1", "inchi": "InChI=1S\/C11H15NO7\/c13-3-6-8(14)9(15)7(11(17)19-6)12-10(16)5-1-2-18-4-5\/h1-2,4,6-9,11,13-15,17H,3H2,(H,12,16)\/t6-,7-,8+,9-,11-\/m1\/s1", "inchi-key": "KCSKKUKGQIPPAF-ZBGLXGBJSA-N", "molecularformula": "C11H15NO7", "molecularweight": "273.24", "heavyatoms": "19", "aromaticheavyatoms": "5", "stereocentres": "4", "fractioncsp3": "0.55", "rotatablebonds": "4", "h-bondacceptors": "7", "h-bonddonors": "5", "molarrefractivity": "59.36", "tpsa": "132.3", "ilogp": "0.37", "xlogp3": "-1.87", "wlogp": "-2.19", "mlogp": "-2.46", "silicos-it_logp": "-1.73", "consensus_logp": "-1.58", "esol_logs": "-0.29", "esol_solubility_mg": "141", "esol_solubility_mol": "0.517", "esol_class": "Very soluble", "ali_logs": "-0.39", "ali_solubility_mg": "111", "ali_solubility_mol": "0.407", "ali_class": "Very soluble", "silicos-it_logsw": "0.31", "silicos-it_solubility_mg": "555", "silicos-it_solubility_mol": "2.03", "silicos-it_class": "Soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-9.29", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "4.09", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "6.211", "SASA": "467.658", "FOSA": "116.56", "FISA": "205.51", "PISA": "145.57", "WPSA": "0", "volume": "797.7", "donorHB": "5", "accptHB": "11.5", "dip_2_V": "0.048358", "ACxDN_5_SA": "0.0549864", "glob": "0.889467", "QPpolrz": "22.665", "QPlogPC16": "9.334", "QPlogPoct": "21.486", "QPlogPw": "20.339", "QPlogPo_w": "-1.413", "QPlogS": "-1.407", "CIQPlogS": "-1.156", "QPlogHERG": "-4.015", "QPPCaco": "111.423", "QPlogBB": "-1.59", "QPPMDCK": "46.157", "QPlogKp": "-4.122", "IP_eV": "9.645", "EA_eV": "0.066", "metab": "4", "QPlogKhsa": "-0.978", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "55.306", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "11", "noncon": "5", "Jm": "0.80813524" }, { "gkdb_id": "GKI3-2", "pdb_name": "GKI3-2", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Ki (inhibitor constant) (\u03bcM) = 18", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2021", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Green, S. B. et al. Synthesis, biochemical, and biological evaluation of C2 linkage derivatives of amino sugars, inhibitors of glucokinase from Trypanosoma cruzi. Bioorganic Med. Chem. Lett. (2021)", "doi": "doi:10.1016\/j.bmcl.2021.128227", "indexval": "1706", "pubchem_id": "134147054", "chembl_id": "CHEMBL3946763", "zinc_id": "", "bindingdb id": "", "iupac name": "4-bromo-N-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide", "smiles": "OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)c1cccc(c1)Br", "inchi": "InChI=1S\/C13H16BrNO6\/c14-7-3-1-2-6(4-7)12(19)15-9-11(18)10(17)8(5-16)21-13(9)20\/h1-4,8-11,13,16-18,20H,5H2,(H,15,19)\/t8-,9-,10-,11-,13-\/m1\/s1", "inchi-key": "RVVGAIYGOTZFAS-VDWIVTDKSA-N", "molecularformula": "C13H16BrNO6", "molecularweight": "362.17", "heavyatoms": "21", "aromaticheavyatoms": "6", "stereocentres": "5", "fractioncsp3": "0.46", "rotatablebonds": "4", "h-bondacceptors": "6", "h-bonddonors": "5", "molarrefractivity": "74.79", "tpsa": "119.2", "ilogp": "1.02", "xlogp3": "-0.24", "wlogp": "-1.02", "mlogp": "-0.51", "silicos-it_logp": "-0.46", "consensus_logp": "-0.24", "esol_logs": "-1.88", "esol_solubility_mg": "4.76", "esol_solubility_mol": "0.0131", "esol_class": "Very soluble", "ali_logs": "-1.81", "ali_solubility_mg": "5.66", "ali_solubility_mol": "0.0156", "ali_class": "Very soluble", "silicos-it_logsw": "-1.28", "silicos-it_solubility_mg": "18.9", "silicos-it_solubility_mol": "0.0521", "silicos-it_class": "Soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-8.68", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.82", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "6.806", "SASA": "545.651", "FOSA": "112.25", "FISA": "209.22", "PISA": "146.96", "WPSA": "77.204", "volume": "927.488", "donorHB": "5", "accptHB": "11", "dip_2_V": "0.049939", "ACxDN_5_SA": "0.0450778", "glob": "0.842924", "QPpolrz": "27.873", "QPlogPC16": "10.962", "QPlogPoct": "23.358", "QPlogPw": "20.096", "QPlogPo_w": "-0.492", "QPlogS": "-2.493", "CIQPlogS": "-2.694", "QPlogHERG": "-4.775", "QPPCaco": "102.752", "QPlogBB": "-1.632", "QPPMDCK": "111.978", "QPlogKp": "-4.186", "IP_eV": "9.968", "EA_eV": "0.682", "metab": "3", "QPlogKhsa": "-0.898", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "60.07", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "5", "Jm": "0.07595329" }, { "gkdb_id": "GKI3-3", "pdb_name": "GKI3-3", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Ki (inhibitor constant) (\u03bcM) = Inactive (>500)", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2021", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Green, S. B. et al. Synthesis, biochemical, and biological evaluation of C2 linkage derivatives of amino sugars, inhibitors of glucokinase from Trypanosoma cruzi. Bioorganic Med. Chem. Lett. (2021)", "doi": "doi:10.1016\/j.bmcl.2021.128227", "indexval": "1707", "pubchem_id": "155632151", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "4-(chloromethyl)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide", "smiles": "OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)c1ccc(cc1)CCl", "inchi": "InChI=1S\/C14H18ClNO6\/c15-5-7-1-3-8(4-2-7)13(20)16-10-12(19)11(18)9(6-17)22-14(10)21\/h1-4,9-12,14,17-19,21H,5-6H2,(H,16,20)\/t9-,10-,11-,12-,14-\/m1\/s1", "inchi-key": "RDSWJSXGECZDMG-CBLPJQPBSA-N", "molecularformula": "C14H18ClNO6", "molecularweight": "331.75", "heavyatoms": "22", "aromaticheavyatoms": "6", "stereocentres": "5", "fractioncsp3": "0.5", "rotatablebonds": "5", "h-bondacceptors": "6", "h-bonddonors": "5", "molarrefractivity": "76.85", "tpsa": "119.2", "ilogp": "0.97", "xlogp3": "0.89", "wlogp": "-1.2", "mlogp": "-0.65", "silicos-it_logp": "-0.12", "consensus_logp": "-0.02", "esol_logs": "-2.33", "esol_solubility_mg": "1.55", "esol_solubility_mol": "0.00468", "esol_class": "Soluble", "ali_logs": "-2.98", "ali_solubility_mg": "0.348", "ali_solubility_mol": "0.00105", "ali_class": "Soluble", "silicos-it_logsw": "-1.47", "silicos-it_solubility_mg": "11.2", "silicos-it_solubility_mol": "0.0337", "silicos-it_class": "Soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.69", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "0", "synthetic_accessibility": "3.83", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "4.821", "SASA": "570.919", "FOSA": "161.39", "FISA": "209.14", "PISA": "130.43", "WPSA": "69.945", "volume": "976.515", "donorHB": "5", "accptHB": "11", "dip_2_V": "0.023805", "ACxDN_5_SA": "0.0430827", "glob": "0.833763", "QPpolrz": "29.677", "QPlogPC16": "11.251", "QPlogPoct": "23.548", "QPlogPw": "20.041", "QPlogPo_w": "-0.307", "QPlogS": "-2.74", "CIQPlogS": "-2.201", "QPlogHERG": "-4.844", "QPPCaco": "102.943", "QPlogBB": "-1.693", "QPPMDCK": "102.387", "QPlogKp": "-4.242", "IP_eV": "9.55", "EA_eV": "0.472", "metab": "4", "QPlogKhsa": "-0.842", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "61.167", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "5", "Jm": "0.03451355" }, { "gkdb_id": "GKI3-4", "pdb_name": "GKI3-4", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Ki (inhibitor constant) (\u03bcM) = 11", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2021", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Green, S. B. et al. Synthesis, biochemical, and biological evaluation of C2 linkage derivatives of amino sugars, inhibitors of glucokinase from Trypanosoma cruzi. Bioorganic Med. Chem. Lett. (2021)", "doi": "doi:10.1016\/j.bmcl.2021.128227", "indexval": "1708", "pubchem_id": "155632152", "chembl_id": "", "zinc_id": "ZINC000170563175", "bindingdb id": "", "iupac name": "5-methyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]furan-2-carboxamide", "smiles": "OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)c1ccc(o1)C", "inchi": "InChI=1S\/C12H17NO7\/c1-5-2-3-6(19-5)11(17)13-8-10(16)9(15)7(4-14)20-12(8)18\/h2-3,7-10,12,14-16,18H,4H2,1H3,(H,13,17)\/t7-,8-,9-,10-,12-\/m1\/s1", "inchi-key": "SESASYLTORGSTP-SANCVJEGSA-N", "molecularformula": "C12H17NO7", "molecularweight": "287.27", "heavyatoms": "20", "aromaticheavyatoms": "5", "stereocentres": "5", "fractioncsp3": "0.58", "rotatablebonds": "4", "h-bondacceptors": "7", "h-bonddonors": "5", "molarrefractivity": "64.32", "tpsa": "132.3", "ilogp": "0.79", "xlogp3": "-1.13", "wlogp": "-1.88", "mlogp": "-2.18", "silicos-it_logp": "-1.24", "consensus_logp": "-1.13", "esol_logs": "-0.83", "esol_solubility_mg": "42.5", "esol_solubility_mol": "0.148", "esol_class": "Very soluble", "ali_logs": "-1.16", "ali_solubility_mg": "19.9", "ali_solubility_mol": "0.0694", "ali_class": "Very soluble", "silicos-it_logsw": "-0.07", "silicos-it_solubility_mg": "242", "silicos-it_solubility_mol": "0.841", "silicos-it_class": "Soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-8.85", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "4.08", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "7.925", "SASA": "520.043", "FOSA": "217.28", "FISA": "206.70", "PISA": "96.063", "WPSA": "0", "volume": "876.238", "donorHB": "5", "accptHB": "11.5", "dip_2_V": "0.071673", "ACxDN_5_SA": "0.0494474", "glob": "0.851544", "QPpolrz": "25.336", "QPlogPC16": "9.563", "QPlogPoct": "22.575", "QPlogPw": "20.136", "QPlogPo_w": "-1.213", "QPlogS": "-1.846", "CIQPlogS": "-1.341", "QPlogHERG": "-4.392", "QPPCaco": "108.582", "QPlogBB": "-1.759", "QPPMDCK": "44.887", "QPlogKp": "-4.319", "IP_eV": "9.416", "EA_eV": "0.231", "metab": "5", "QPlogKhsa": "-0.991", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "56.28", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "11", "noncon": "5", "Jm": "0.19678393" }, { "gkdb_id": "GKI3-5", "pdb_name": "GKI3-5", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Ki (inhibitor constant) (\u03bcM) = 107\u00b14", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2021", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Green, S. B. et al. Synthesis, biochemical, and biological evaluation of C2 linkage derivatives of amino sugars, inhibitors of glucokinase from Trypanosoma cruzi. Bioorganic Med. Chem. Lett. (2021)", "doi": "doi:10.1016\/j.bmcl.2021.128227", "indexval": "1709", "pubchem_id": "155632150", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-1-benzofuran-2-carboxamide", "smiles": "OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)c1cc2c(o1)cccc2", "inchi": "InChI=1S\/C15H17NO7\/c17-6-10-12(18)13(19)11(15(21)23-10)16-14(20)9-5-7-3-1-2-4-8(7)22-9\/h1-5,10-13,15,17-19,21H,6H2,(H,16,20)\/t10-,11-,12-,13-,15-\/m1\/s1", "inchi-key": "ZALGFXBCDJIIBL-FTQJZPFOSA-N", "molecularformula": "C15H17NO7", "molecularweight": "323.3", "heavyatoms": "23", "aromaticheavyatoms": "9", "stereocentres": "5", "fractioncsp3": "0.4", "rotatablebonds": "4", "h-bondacceptors": "7", "h-bonddonors": "5", "molarrefractivity": "76.86", "tpsa": "132.3", "ilogp": "2.04", "xlogp3": "-0.19", "wlogp": "-1.04", "mlogp": "-1.34", "silicos-it_logp": "-0.71", "consensus_logp": "-0.25", "esol_logs": "-1.75", "esol_solubility_mg": "5.75", "esol_solubility_mol": "0.0178", "esol_class": "Very soluble", "ali_logs": "-2.13", "ali_solubility_mg": "2.37", "ali_solubility_mol": "0.00734", "ali_class": "Soluble", "silicos-it_logsw": "-1.35", "silicos-it_solubility_mg": "14.6", "silicos-it_solubility_mol": "0.0451", "silicos-it_class": "Soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-8.41", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "4.17", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "8.509", "SASA": "552.7", "FOSA": "120.70", "FISA": "206.39", "PISA": "225.60", "WPSA": "0", "volume": "949.698", "donorHB": "5", "accptHB": "11.5", "dip_2_V": "0.076231", "ACxDN_5_SA": "0.0465258", "glob": "0.845407", "QPpolrz": "29.513", "QPlogPC16": "11.181", "QPlogPoct": "24.305", "QPlogPw": "21.094", "QPlogPo_w": "-0.709", "QPlogS": "-2.173", "CIQPlogS": "-2.101", "QPlogHERG": "-5.109", "QPPCaco": "109.312", "QPlogBB": "-1.784", "QPPMDCK": "45.213", "QPlogKp": "-3.857", "IP_eV": "9.276", "EA_eV": "0.806", "metab": "4", "QPlogKhsa": "-0.904", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "59.28", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "15", "noncon": "5", "Jm": "0.30234303" }, { "gkdb_id": "GKI3-6", "pdb_name": "GKI3-6", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Ki (inhibitor constant) (\u03bcM) = 15.2\u00b13.3", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2021", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Green, S. B. et al. Synthesis, biochemical, and biological evaluation of C2 linkage derivatives of amino sugars, inhibitors of glucokinase from Trypanosoma cruzi. Bioorganic Med. Chem. Lett. (2021)", "doi": "doi:10.1016\/j.bmcl.2021.128227", "indexval": "1710", "pubchem_id": "155247289", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "N-[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]furan-3-carboxamide", "smiles": "OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)c1ccoc1", "inchi": "InChI=1S\/C11H15NO7\/c13-3-6-8(14)9(15)7(11(17)19-6)12-10(16)5-1-2-18-4-5\/h1-2,4,6-9,11,13-15,17H,3H2,(H,12,16)\/t6-,7-,8-,9-,11-\/m1\/s1", "inchi-key": "KCSKKUKGQIPPAF-UEWQFTGXSA-N", "molecularformula": "C11H15NO7", "molecularweight": "273.24", "heavyatoms": "19", "aromaticheavyatoms": "5", "stereocentres": "4", "fractioncsp3": "0.55", "rotatablebonds": "4", "h-bondacceptors": "7", "h-bonddonors": "5", "molarrefractivity": "59.36", "tpsa": "132.3", "ilogp": "0.96", "xlogp3": "-1.87", "wlogp": "-2.19", "mlogp": "-2.46", "silicos-it_logp": "-1.73", "consensus_logp": "-1.46", "esol_logs": "-0.29", "esol_solubility_mg": "141", "esol_solubility_mol": "0.517", "esol_class": "Very soluble", "ali_logs": "-0.39", "ali_solubility_mg": "111", "ali_solubility_mol": "0.407", "ali_class": "Very soluble", "silicos-it_logsw": "0.31", "silicos-it_solubility_mg": "555", "silicos-it_solubility_mol": "2.03", "silicos-it_class": "Soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-9.29", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "4.09", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "5.592", "SASA": "471.352", "FOSA": "113.20", "FISA": "212.57", "PISA": "145.57", "WPSA": "0", "volume": "801.346", "donorHB": "5", "accptHB": "11.5", "dip_2_V": "0.039024", "ACxDN_5_SA": "0.0545554", "glob": "0.885183", "QPpolrz": "22.811", "QPlogPC16": "9.392", "QPlogPoct": "21.433", "QPlogPw": "20.396", "QPlogPo_w": "-1.458", "QPlogS": "-1.434", "CIQPlogS": "-1.156", "QPlogHERG": "-4.084", "QPPCaco": "95.51", "QPlogBB": "-1.667", "QPPMDCK": "39.075", "QPlogKp": "-4.252", "IP_eV": "9.737", "EA_eV": "0.158", "metab": "4", "QPlogKhsa": "-0.987", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "53.85", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "11", "noncon": "5", "Jm": "0.56297412" }, { "gkdb_id": "GKI3-7", "pdb_name": "GKI3-7", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Ki (inhibitor constant) (\u03bcM) = Inactive (>500)", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2021", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Green, S. B. et al. Synthesis, biochemical, and biological evaluation of C2 linkage derivatives of amino sugars, inhibitors of glucokinase from Trypanosoma cruzi. Bioorganic Med. Chem. Lett. (2021)", "doi": "doi:10.1016\/j.bmcl.2021.128227", "indexval": "1711", "pubchem_id": "27506903", "chembl_id": "", "zinc_id": "ZINC17046060", "bindingdb id": "", "iupac name": "N-[(2R,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide", "smiles": "OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O)O)NC(=O)c1ccccc1", "inchi": "InChI=1S\/C13H17NO6\/c15-6-8-10(16)11(17)9(13(19)20-8)14-12(18)7-4-2-1-3-5-7\/h1-5,8-11,13,15-17,19H,6H2,(H,14,18)\/t8-,9+,10-,11-,13-\/m1\/s1", "inchi-key": "VSGKVJPCJOJUBP-UYNYGYNWSA-N", "molecularformula": "C13H17NO6", "molecularweight": "283.28", "heavyatoms": "20", "aromaticheavyatoms": "6", "stereocentres": "5", "fractioncsp3": "0.46", "rotatablebonds": "4", "h-bondacceptors": "6", "h-bonddonors": "5", "molarrefractivity": "67.09", "tpsa": "119.2", "ilogp": "1.59", "xlogp3": "0.5", "wlogp": "-1.78", "mlogp": "-1.17", "silicos-it_logp": "-1.15", "consensus_logp": "-0.4", "esol_logs": "-1.87", "esol_solubility_mg": "3.83", "esol_solubility_mol": "0.0135", "esol_class": "Very soluble", "ali_logs": "-2.57", "ali_solubility_mg": "0.755", "ali_solubility_mol": "0.00267", "ali_class": "Soluble", "silicos-it_logsw": "-0.47", "silicos-it_solubility_mg": "94.9", "silicos-it_solubility_mol": "0.335", "silicos-it_class": "Soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.67", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "3.68", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "5.729", "SASA": "505.128", "FOSA": "111.56", "FISA": "207.54", "PISA": "186.01", "WPSA": "0", "volume": "866.415", "donorHB": "5", "accptHB": "11", "dip_2_V": "0.037884", "ACxDN_5_SA": "0.0486941", "glob": "0.870123", "QPpolrz": "25.802", "QPlogPC16": "10.197", "QPlogPoct": "22.208", "QPlogPw": "20.226", "QPlogPo_w": "-0.967", "QPlogS": "-1.75", "CIQPlogS": "-1.483", "QPlogHERG": "-4.521", "QPPCaco": "106.593", "QPlogBB": "-1.686", "QPPMDCK": "43.999", "QPlogKp": "-4.017", "IP_eV": "9.432", "EA_eV": "0.121", "metab": "3", "QPlogKhsa": "-0.918", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "57.573", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "5", "Jm": "0.48454903" }, { "gkdb_id": "GKI3-8", "pdb_name": "GKI3-8", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Ki (inhibitor constant) (\u03bcM) = 320", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2021", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Green, S. B. et al. Synthesis, biochemical, and biological evaluation of C2 linkage derivatives of amino sugars, inhibitors of glucokinase from Trypanosoma cruzi. Bioorganic Med. Chem. Lett. (2021)", "doi": "doi:10.1016\/j.bmcl.2021.128227", "indexval": "1712", "pubchem_id": "157635323", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "3-bromo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide", "smiles": "OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O)O)NC(=O)c1cccc(c1)Br", "inchi": "InChI=1S\/C13H16BrNO6\/c14-7-3-1-2-6(4-7)12(19)15-9-11(18)10(17)8(5-16)21-13(9)20\/h1-4,8-11,13,16-18,20H,5H2,(H,15,19)\/t8-,9+,10-,11-,13-\/m1\/s1", "inchi-key": "RVVGAIYGOTZFAS-UYNYGYNWSA-N", "molecularformula": "C13H16BrNO6", "molecularweight": "362.17", "heavyatoms": "21", "aromaticheavyatoms": "6", "stereocentres": "5", "fractioncsp3": "0.46", "rotatablebonds": "4", "h-bondacceptors": "6", "h-bonddonors": "5", "molarrefractivity": "74.79", "tpsa": "119.2", "ilogp": "0.25", "xlogp3": "-0.24", "wlogp": "-1.02", "mlogp": "-0.51", "silicos-it_logp": "-0.46", "consensus_logp": "-0.4", "esol_logs": "-1.88", "esol_solubility_mg": "4.76", "esol_solubility_mol": "0.0131", "esol_class": "Very soluble", "ali_logs": "-1.81", "ali_solubility_mg": "5.66", "ali_solubility_mol": "0.0156", "ali_class": "Very soluble", "silicos-it_logsw": "-1.28", "silicos-it_solubility_mg": "18.9", "silicos-it_solubility_mol": "0.0521", "silicos-it_class": "Soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-8.68", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.82", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "8.351", "SASA": "533.308", "FOSA": "112.61", "FISA": "205.75", "PISA": "137.73", "WPSA": "77.204", "volume": "922.171", "donorHB": "5", "accptHB": "11", "dip_2_V": "0.075626", "ACxDN_5_SA": "0.0461211", "glob": "0.859135", "QPpolrz": "27.572", "QPlogPC16": "10.884", "QPlogPoct": "23.622", "QPlogPw": "19.98", "QPlogPo_w": "-0.467", "QPlogS": "-2.363", "CIQPlogS": "-2.694", "QPlogHERG": "-4.468", "QPPCaco": "110.85", "QPlogBB": "-1.527", "QPPMDCK": "121.547", "QPlogKp": "-4.154", "IP_eV": "9.497", "EA_eV": "0.37", "metab": "3", "QPlogKhsa": "-0.868", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "60.805", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "5", "Jm": "0.11007139" }, { "gkdb_id": "GKI3-9", "pdb_name": "GKI3-9", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Ki (inhibitor constant) (\u03bcM) = Inactive (>500)", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2021", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "Green, S. B. et al. Synthesis, biochemical, and biological evaluation of C2 linkage derivatives of amino sugars, inhibitors of glucokinase from Trypanosoma cruzi. Bioorganic Med. Chem. Lett. (2021)", "doi": "doi:10.1016\/j.bmcl.2021.128227", "indexval": "1713", "pubchem_id": "155632151", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "4-(chloromethyl)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide", "smiles": "OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O)O)NC(=O)c1ccc(cc1)CCl", "inchi": "InChI=1S\/C14H18ClNO6\/c15-5-7-1-3-8(4-2-7)13(20)16-10-12(19)11(18)9(6-17)22-14(10)21\/h1-4,9-12,14,17-19,21H,5-6H2,(H,16,20)\/t9-,10+,11-,12-,14-\/m1\/s1", "inchi-key": "RDSWJSXGECZDMG-CYRBOEJBSA-N", "molecularformula": "C14H18ClNO6", "molecularweight": "331.75", "heavyatoms": "22", "aromaticheavyatoms": "6", "stereocentres": "5", "fractioncsp3": "0.5", "rotatablebonds": "5", "h-bondacceptors": "6", "h-bonddonors": "5", "molarrefractivity": "76.85", "tpsa": "119.2", "ilogp": "1.43", "xlogp3": "0.89", "wlogp": "-1.2", "mlogp": "-0.65", "silicos-it_logp": "-0.12", "consensus_logp": "0.07", "esol_logs": "-2.33", "esol_solubility_mg": "1.55", "esol_solubility_mol": "0.00468", "esol_class": "Soluble", "ali_logs": "-2.98", "ali_solubility_mg": "0.348", "ali_solubility_mol": "0.00105", "ali_class": "Soluble", "silicos-it_logsw": "-1.47", "silicos-it_solubility_mg": "11.2", "silicos-it_solubility_mol": "0.0337", "silicos-it_class": "Soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.69", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "0", "synthetic_accessibility": "3.83", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "7.781", "SASA": "559.793", "FOSA": "160.64", "FISA": "207.54", "PISA": "121.65", "WPSA": "69.945", "volume": "968.996", "donorHB": "5", "accptHB": "11", "dip_2_V": "0.062484", "ACxDN_5_SA": "0.043939", "glob": "0.845964", "QPpolrz": "29.292", "QPlogPC16": "11.14", "QPlogPoct": "23.96", "QPlogPw": "19.944", "QPlogPo_w": "-0.318", "QPlogS": "-2.615", "CIQPlogS": "-2.201", "QPlogHERG": "-4.605", "QPPCaco": "106.593", "QPlogBB": "-1.62", "QPPMDCK": "106.316", "QPlogKp": "-4.244", "IP_eV": "9.453", "EA_eV": "0.4", "metab": "4", "QPlogKhsa": "-0.827", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "61.378", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "5", "Jm": "0.04588963" }, { "gkdb_id": "GKI-BENZ-GlcN", "pdb_name": "GKI-BENZ-GlcN", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Ki (inhibitor constant) (\u03bcM) = 32\u00b126", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "PDB ID: 5BRD", "publicationyear": "2015", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "D\u2019Antonio, E. L. et al. Structure-based approach to the identification of a novel group of selective glucosamine analogue inhibitors of Trypanosoma cruzi glucokinase. Mol. Biochem. Parasitol. (2015)", "doi": "doi:10.1016\/j.molbiopara.2015.12.004", "indexval": "1676", "pubchem_id": "21677942", "chembl_id": "", "zinc_id": "ZINC38816654", "bindingdb id": "", "iupac name": "N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide", "smiles": "OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)c1ccccc1", "inchi": "InChI=1S\/C13H17NO6\/c15-6-8-10(16)11(17)9(13(19)20-8)14-12(18)7-4-2-1-3-5-7\/h1-5,8-11,13,15-17,19H,6H2,(H,14,18)\/t8-,9-,10-,11-,13-\/m1\/s1", "inchi-key": "VSGKVJPCJOJUBP-VDWIVTDKSA-N", "molecularformula": "C13H17NO6", "molecularweight": "283.28", "heavyatoms": "20", "aromaticheavyatoms": "6", "stereocentres": "5", "fractioncsp3": "0.46", "rotatablebonds": "4", "h-bondacceptors": "6", "h-bonddonors": "5", "molarrefractivity": "67.09", "tpsa": "119.2", "ilogp": "0.08", "xlogp3": "0.5", "wlogp": "-1.78", "mlogp": "-1.17", "silicos-it_logp": "-1.15", "consensus_logp": "-0.7", "esol_logs": "-1.87", "esol_solubility_mg": "3.83", "esol_solubility_mol": "0.0135", "esol_class": "Very soluble", "ali_logs": "-2.57", "ali_solubility_mg": "0.755", "ali_solubility_mol": "0.00267", "ali_class": "Soluble", "silicos-it_logsw": "-0.47", "silicos-it_solubility_mg": "94.9", "silicos-it_solubility_mol": "0.335", "silicos-it_class": "Soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.67", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "3.68", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "3.82", "SASA": "516.254", "FOSA": "112.31", "FISA": "209.14", "PISA": "194.79", "WPSA": "0", "volume": "873.934", "donorHB": "5", "accptHB": "11", "dip_2_V": "0.016700", "ACxDN_5_SA": "0.0476447", "glob": "0.856289", "QPpolrz": "26.186", "QPlogPC16": "10.275", "QPlogPoct": "22.036", "QPlogPw": "20.323", "QPlogPo_w": "-0.966", "QPlogS": "-1.856", "CIQPlogS": "-1.483", "QPlogHERG": "-4.786", "QPPCaco": "102.943", "QPlogBB": "-1.76", "QPPMDCK": "42.372", "QPlogKp": "-4.016", "IP_eV": "9.817", "EA_eV": "0.388", "metab": "3", "QPlogKhsa": "-0.942", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "57.313", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "5", "Jm": "0.38099604" }, { "gkdb_id": "GKI-CBZ-GlcN", "pdb_name": "GKI-CBZ-GlcN", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Ki (inhibitor constant) (\u03bcM) = 0.71\u00b10.05", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "PDB ID: 5BRE, 7SP2", "publicationyear": "2015", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "D\u2019Antonio, E. L. et al. Structure-based approach to the identification of a novel group of selective glucosamine analogue inhibitors of Trypanosoma cruzi glucokinase. Mol. Biochem. Parasitol. (2015)", "doi": "doi:10.1016\/j.molbiopara.2015.12.004", "indexval": "1677", "pubchem_id": "13474484", "chembl_id": "", "zinc_id": "ZINC22053916", "bindingdb id": "", "iupac name": "benzyl N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate", "smiles": "OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)OCc1ccccc1", "inchi": "InChI=1S\/C14H19NO7\/c16-6-9-11(17)12(18)10(13(19)22-9)15-14(20)21-7-8-4-2-1-3-5-8\/h1-5,9-13,16-19H,6-7H2,(H,15,20)\/t9-,10-,11-,12-,13-\/m1\/s1", "inchi-key": "FRTOTMQAWIIMKK-SYLRKERUSA-N", "molecularformula": "C14H19NO7", "molecularweight": "313.3", "heavyatoms": "22", "aromaticheavyatoms": "6", "stereocentres": "5", "fractioncsp3": "0.5", "rotatablebonds": "6", "h-bondacceptors": "7", "h-bonddonors": "5", "molarrefractivity": "73.15", "tpsa": "128.4", "ilogp": "1.57", "xlogp3": "-0.69", "wlogp": "-1.44", "mlogp": "-1.15", "silicos-it_logp": "-1.23", "consensus_logp": "-0.59", "esol_logs": "-1.15", "esol_solubility_mg": "22", "esol_solubility_mol": "0.0702", "esol_class": "Very soluble", "ali_logs": "-1.53", "ali_solubility_mg": "9.18", "ali_solubility_mol": "0.0293", "ali_class": "Very soluble", "silicos-it_logsw": "-0.61", "silicos-it_solubility_mg": "77.4", "silicos-it_solubility_mol": "0.247", "silicos-it_class": "Soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-8.7", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "4.32", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "5.738", "SASA": "589.858", "FOSA": "154.86", "FISA": "231.59", "PISA": "203.40", "WPSA": "0", "volume": "983.628", "donorHB": "5", "accptHB": "11", "dip_2_V": "0.033477", "ACxDN_5_SA": "0.0416994", "glob": "0.810908", "QPpolrz": "30.016", "QPlogPC16": "11.453", "QPlogPoct": "23.57", "QPlogPw": "20.491", "QPlogPo_w": "-0.659", "QPlogS": "-2.493", "CIQPlogS": "-1.916", "QPlogHERG": "-5.562", "QPPCaco": "63.047", "QPlogBB": "-2.267", "QPPMDCK": "24.942", "QPlogKp": "-4.303", "IP_eV": "9.832", "EA_eV": "-0.05", "metab": "4", "QPlogKhsa": "-0.924", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "55.297", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "12", "noncon": "5", "Jm": "0.05005515" }, { "gkdb_id": "GKI-DBT-GlcN", "pdb_name": "GKI-DBT-GlcN", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Ki (inhibitor constant) (\u03bcM) = 4.1\u00b10.3", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "PDB ID: 5BRH", "publicationyear": "2015", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "D\u2019Antonio, E. L. et al. Structure-based approach to the identification of a novel group of selective glucosamine analogue inhibitors of Trypanosoma cruzi glucokinase. Mol. Biochem. Parasitol. (2015)", "doi": "doi:10.1016\/j.molbiopara.2015.12.004", "indexval": "1679", "pubchem_id": "137348290", "chembl_id": "", "zinc_id": "ZINC000263620223", "bindingdb id": "", "iupac name": "(1,1-dioxo-1-benzothiophen-2-yl)methyl N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate", "smiles": "OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)OCC1=Cc2c(S1(=O)=O)cccc2", "inchi": "InChI=1S\/C16H19NO9S\/c18-6-10-13(19)14(20)12(15(21)26-10)17-16(22)25-7-9-5-8-3-1-2-4-11(8)27(9,23)24\/h1-5,10,12-15,18-21H,6-7H2,(H,17,22)\/t10-,12-,13-,14-,15-\/m1\/s1", "inchi-key": "ACIPDYFLRJNHEW-DIAXPKBXSA-N", "molecularformula": "C16H19NO9S", "molecularweight": "401.39", "heavyatoms": "27", "aromaticheavyatoms": "6", "stereocentres": "5", "fractioncsp3": "0.44", "rotatablebonds": "6", "h-bondacceptors": "9", "h-bonddonors": "5", "molarrefractivity": "89.26", "tpsa": "171", "ilogp": "0.08", "xlogp3": "-1.31", "wlogp": "-0.69", "mlogp": "-1.36", "silicos-it_logp": "-1.8", "consensus_logp": "-1.02", "esol_logs": "-1.27", "esol_solubility_mg": "21.5", "esol_solubility_mol": "0.0535", "esol_class": "Very soluble", "ali_logs": "-1.78", "ali_solubility_mg": "6.62", "ali_solubility_mol": "0.0165", "ali_class": "Very soluble", "silicos-it_logsw": "-0.77", "silicos-it_solubility_mg": "67.9", "silicos-it_solubility_mol": "0.169", "silicos-it_class": "Soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-9.68", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "5.08", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "8.341", "SASA": "668.406", "FOSA": "152.52", "FISA": "311.86", "PISA": "203.94", "WPSA": "0.082", "volume": "1142.73", "donorHB": "5", "accptHB": "15", "dip_2_V": "0.060887", "ACxDN_5_SA": "0.0501806", "glob": "0.790839", "QPpolrz": "36.389", "QPlogPC16": "13.616", "QPlogPoct": "28.689", "QPlogPw": "25.169", "QPlogPo_w": "-1.747", "QPlogS": "-2.736", "CIQPlogS": "-2.17", "QPlogHERG": "-5.889", "QPPCaco": "10.927", "QPlogBB": "-3.243", "QPPMDCK": "3.755", "QPlogKp": "-5.781", "IP_eV": "10.00", "EA_eV": "1.456", "metab": "4", "QPlogKhsa": "-1.164", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "35.301", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "15", "noncon": "6", "Jm": "0.00122302" }, { "gkdb_id": "GKI-HPOP-GlcN", "pdb_name": "GKI-HPOP-GLcN", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "Ki (inhibitor constant) (\u03bcM) = 1.3\u00b10.6", "type": "TcGlcK (T.cruzi glucokinase) inhibitor", "clinicalstatus": "NA", "structure_pdb": "PDB ID: 5BRF", "publicationyear": "2015", "companyinstitution": "University of South Carolina Beaufort (USA)", "primaryreference": "D\u2019Antonio, E. L. et al. Structure-based approach to the identification of a novel group of selective glucosamine analogue inhibitors of Trypanosoma cruzi glucokinase. Mol. Biochem. Parasitol. (2015)", "doi": "doi:10.1016\/j.molbiopara.2015.12.004", "indexval": "1678", "pubchem_id": "91801173", "chembl_id": "", "zinc_id": "ZINC000230586546", "bindingdb id": "", "iupac name": "2-Deoxy-2-{[3-(4-Hydroxyphenyl)propanoyl]amino}-Alpha-D-Glucopyranose", "smiles": "OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)CCc1ccc(cc1)O", "inchi": "InChI=1S\/C15H21NO7\/c17-7-10-13(20)14(21)12(15(22)23-10)16-11(19)6-3-8-1-4-9(18)5-2-8\/h1-2,4-5,10,12-15,17-18,20-22H,3,6-7H2,(H,16,19)\/t10-,12-,13-,14-,15-\/m1\/s1", "inchi-key": "WKSQEORRFJBWEH-DIAXPKBXSA-N", "molecularformula": "C15H21NO7", "molecularweight": "327.33", "heavyatoms": "23", "aromaticheavyatoms": "6", "stereocentres": "5", "fractioncsp3": "0.53", "rotatablebonds": "6", "h-bondacceptors": "7", "h-bonddonors": "6", "molarrefractivity": "78.51", "tpsa": "139.4", "ilogp": "0.78", "xlogp3": "-1.06", "wlogp": "-1.76", "mlogp": "-1.44", "silicos-it_logp": "-0.86", "consensus_logp": "-0.87", "esol_logs": "-1", "esol_solubility_mg": "32.8", "esol_solubility_mol": "0.1", "esol_class": "Very soluble", "ali_logs": "-1.38", "ali_solubility_mg": "13.6", "ali_solubility_mol": "0.0417", "ali_class": "Very soluble", "silicos-it_logsw": "-0.69", "silicos-it_solubility_mg": "67", "silicos-it_solubility_mol": "0.205", "silicos-it_class": "Soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-9.05", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "0", "synthetic_accessibility": "3.97", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "1", "rtvFG": "1", "CNS": "-2", "dipole": "5.906", "SASA": "587.116", "FOSA": "177.58", "FISA": "256.61", "PISA": "152.91", "WPSA": "0", "volume": "1009.00", "donorHB": "6", "accptHB": "11.75", "dip_2_V": "0.034568", "ACxDN_5_SA": "0.0490219", "glob": "0.828649", "QPpolrz": "29.266", "QPlogPC16": "11.787", "QPlogPoct": "25.225", "QPlogPw": "24.102", "QPlogPo_w": "-1.692", "QPlogS": "-1.146", "CIQPlogS": "-1.25", "QPlogHERG": "-3.659", "QPPCaco": "22.087", "QPlogBB": "-2.531", "QPPMDCK": "13.82", "QPlogKp": "-4.75", "IP_eV": "9.155", "EA_eV": "-0.24", "metab": "6", "QPlogKhsa": "-1.325", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "28.139", "SAfluorine": "0", "SAamideO": "27.423", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "12", "noncon": "5", "Jm": "0.41604166" }, { "gkdb_id": "GKRP1-1", "pdb_name": "GKRP1-1", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 1.42", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "PDB ID: 4MSU", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Ashton, K. S. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 1. Discovery of a novel tool compound for in vivo proof-of-concept. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016735", "indexval": "1478", "pubchem_id": "56832521", "chembl_id": "CHEMBL3113992", "zinc_id": "ZINC000098208155", "bindingdb id": "BDBM50447286", "iupac name": "1,1,1,3,3,3-hexafluoro-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propan-2-ol", "smiles": "FC(C(C(F)(F)F)(c1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1cccs1)O)(F)F", "inchi": "InChI=1S\/C17H16F6N2O3S2\/c18-16(19,20)15(26,17(21,22)23)12-3-5-13(6-4-12)24-7-9-25(10-8-24)30(27,28)14-2-1-11-29-14\/h1-6,11,26H,7-10H2", "inchi-key": "FTXKDYBMOPKENQ-UHFFFAOYSA-N", "molecularformula": "C17H16F6N2O3S2", "molecularweight": "474.44", "heavyatoms": "30", "aromaticheavyatoms": "11", "stereocentres": "0", "fractioncsp3": "0.41", "rotatablebonds": "6", "h-bondacceptors": "10", "h-bonddonors": "1", "molarrefractivity": "104.39", "tpsa": "97.47", "ilogp": "2.83", "xlogp3": "3.87", "wlogp": "6.3", "mlogp": "2.14", "silicos-it_logp": "3.45", "consensus_logp": "3.72", "esol_logs": "-5.09", "esol_solubility_mg": "0.00381", "esol_solubility_mol": "0.00000804", "esol_class": "Moderately soluble", "ali_logs": "-5.61", "ali_solubility_mg": "0.00115", "ali_solubility_mol": "0.00000243", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.99", "silicos-it_solubility_mg": "0.00489", "silicos-it_solubility_mol": "0.0000103", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.45", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.06", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "5.529", "SASA": "658.995", "FOSA": "124.58", "FISA": "96.812", "PISA": "215.76", "WPSA": "221.84", "volume": "1169.19", "donorHB": "1", "accptHB": "5.5", "dip_2_V": "0.026150", "ACxDN_5_SA": "0.008346", "glob": "0.814469", "QPpolrz": "40.129", "QPlogPC16": "10.63", "QPlogPoct": "18.869", "QPlogPw": "9.509", "QPlogPo_w": "4.744", "QPlogS": "-6.574", "CIQPlogS": "-7.435", "QPlogHERG": "-5.563", "QPPCaco": "1196.26", "QPlogBB": "-0.106", "QPPMDCK": "9856.40", "QPlogKp": "-2.16", "IP_eV": "9.759", "EA_eV": "1.241", "metab": "2", "QPlogKhsa": "0.548", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "180.526", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "4", "Jm": "0.00087636" }, { "gkdb_id": "GKRP1-10", "pdb_name": "GKRP1-10", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.215", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Ashton, K. S. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 1. Discovery of a novel tool compound for in vivo proof-of-concept. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016735", "indexval": "1487", "pubchem_id": "87058744", "chembl_id": "", "zinc_id": "ZINC000103238946", "bindingdb id": "", "iupac name": "2-[[(2R)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]phenol", "smiles": "Oc1ccccc1C[C@@H]1CN(CCN1c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c1cccs1", "inchi": "InChI=1S\/C24H22F6N2O4S2\/c25-23(26,27)22(34,24(28,29)30)17-7-9-18(10-8-17)32-12-11-31(38(35,36)21-6-3-13-37-21)15-19(32)14-16-4-1-2-5-20(16)33\/h1-10,13,19,33-34H,11-12,14-15H2\/t19-\/m1\/s1", "inchi-key": "MNJILEVDEUZNTI-LJQANCHMSA-N", "molecularformula": "C24H22F6N2O4S2", "molecularweight": "580.56", "heavyatoms": "38", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.33", "rotatablebonds": "8", "h-bondacceptors": "11", "h-bonddonors": "2", "molarrefractivity": "135.71", "tpsa": "117.7", "ilogp": "3.16", "xlogp3": "5.54", "wlogp": "7.62", "mlogp": "2.85", "silicos-it_logp": "4.51", "consensus_logp": "4.73", "esol_logs": "-6.73", "esol_solubility_mg": "0.000107", "esol_solubility_mol": "0.000000185", "esol_class": "Poorly soluble", "ali_logs": "-7.77", "ali_solubility_mg": "0.00000982", "ali_solubility_mol": "1.69E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.98", "silicos-it_solubility_mg": "0.0000612", "silicos-it_solubility_mol": "0.000000105", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.91", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "2", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.04", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "6.778", "SASA": "730.583", "FOSA": "94.612", "FISA": "119.11", "PISA": "316.79", "WPSA": "200.05", "volume": "1399.32", "donorHB": "2", "accptHB": "6.25", "dip_2_V": "0.032827", "ACxDN_5_SA": "0.0120983", "glob": "0.828146", "QPpolrz": "48.378", "QPlogPC16": "13.674", "QPlogPoct": "23.914", "QPlogPw": "12.054", "QPlogPo_w": "5.627", "QPlogS": "-6.928", "CIQPlogS": "-9.584", "QPlogHERG": "-5.824", "QPPCaco": "735.089", "QPlogBB": "-0.525", "QPPMDCK": "4423.88", "QPlogKp": "-1.927", "IP_eV": "9.183", "EA_eV": "1.196", "metab": "4", "QPlogKhsa": "0.866", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "85.279", "SAfluorine": "179.905", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "4", "Jm": "0.00081144" }, { "gkdb_id": "GKRP1-11", "pdb_name": "GKRP1-11", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 1.93", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Ashton, K. S. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 1. Discovery of a novel tool compound for in vivo proof-of-concept. J. Med. Chem. 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(USA)", "primaryreference": "Ashton, K. S. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 1. Discovery of a novel tool compound for in vivo proof-of-concept. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016735", "indexval": "1489", "pubchem_id": "87058762", "chembl_id": "", "zinc_id": "ZINC000112955577", "bindingdb id": "", "iupac name": "4-[[(2R)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]phenol", "smiles": "Oc1ccc(cc1)C[C@@H]1CN(CCN1c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c1cccs1", "inchi": "InChI=1S\/C24H22F6N2O4S2\/c25-23(26,27)22(34,24(28,29)30)17-5-7-18(8-6-17)32-12-11-31(38(35,36)21-2-1-13-37-21)15-19(32)14-16-3-9-20(33)10-4-16\/h1-10,13,19,33-34H,11-12,14-15H2\/t19-\/m1\/s1", "inchi-key": "SBSZTSRQMMKWHY-LJQANCHMSA-N", "molecularformula": "C24H22F6N2O4S2", "molecularweight": "580.56", "heavyatoms": "38", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.33", "rotatablebonds": "8", "h-bondacceptors": "11", "h-bonddonors": "2", "molarrefractivity": "135.71", "tpsa": "117.7", "ilogp": "3.16", "xlogp3": "5.54", "wlogp": "7.62", "mlogp": "2.85", "silicos-it_logp": "4.51", "consensus_logp": "4.73", "esol_logs": "-6.73", "esol_solubility_mg": "0.000107", "esol_solubility_mol": "0.000000185", "esol_class": "Poorly soluble", "ali_logs": "-7.77", "ali_solubility_mg": "0.00000982", "ali_solubility_mol": "1.69E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.98", "silicos-it_solubility_mg": "0.0000612", "silicos-it_solubility_mol": "0.000000105", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.91", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "2", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.01", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "4.612", "SASA": "743.285", "FOSA": "97.329", "FISA": "158.55", "PISA": "291.27", "WPSA": "196.13", "volume": "1412.84", "donorHB": "2", "accptHB": "6.25", "dip_2_V": "0.015055", "ACxDN_5_SA": "0.0118916", "glob": "0.819229", "QPpolrz": "48.675", "QPlogPC16": "14.242", "QPlogPoct": "23.875", "QPlogPw": "12.178", "QPlogPo_w": "5.388", "QPlogS": "-7.131", "CIQPlogS": "-9.584", "QPlogHERG": "-5.846", "QPPCaco": "310.712", "QPlogBB": "-0.952", "QPPMDCK": "1659.79", "QPlogKp": "-2.743", "IP_eV": "9.238", "EA_eV": "1.28", "metab": "4", "QPlogKhsa": "0.897", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "77.188", "SAfluorine": "153.774", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "4", "Jm": "7.7556E-05" }, { "gkdb_id": "GKRP1-13", "pdb_name": "GKRP1-13", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 1.23", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Ashton, K. S. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 1. Discovery of a novel tool compound for in vivo proof-of-concept. J. Med. Chem. 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(USA)", "primaryreference": "Ashton, K. S. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 1. Discovery of a novel tool compound for in vivo proof-of-concept. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016735", "indexval": "1491", "pubchem_id": "86670317", "chembl_id": "", "zinc_id": "ZINC000103238887", "bindingdb id": "", "iupac name": "1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[(3-methylphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol", "smiles": "Cc1cccc(c1)C[C@@H]1CN(CCN1c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c1cccs1", "inchi": "InChI=1S\/C25H24F6N2O3S2\/c1-17-4-2-5-18(14-17)15-21-16-32(38(35,36)22-6-3-13-37-22)11-12-33(21)20-9-7-19(8-10-20)23(34,24(26,27)28)25(29,30)31\/h2-10,13-14,21,34H,11-12,15-16H2,1H3\/t21-\/m1\/s1", "inchi-key": "UCYRDIDDQQLXJK-OAQYLSRUSA-N", "molecularformula": "C25H24F6N2O3S2", "molecularweight": "578.59", "heavyatoms": "38", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.36", "rotatablebonds": "8", "h-bondacceptors": "10", "h-bonddonors": "1", "molarrefractivity": "138.65", "tpsa": "97.47", "ilogp": "3.81", "xlogp3": "6.26", "wlogp": "8.22", "mlogp": "3.59", "silicos-it_logp": "5.51", "consensus_logp": "5.48", "esol_logs": "-7.17", "esol_solubility_mg": "0.0000387", "esol_solubility_mol": "0.000000067", "esol_class": "Poorly soluble", "ali_logs": "-8.09", "ali_solubility_mg": "0.00000466", "ali_solubility_mol": "8.05E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.94", "silicos-it_solubility_mg": "0.00000663", "silicos-it_solubility_mol": "1.15E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.38", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.1", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "5.988", "SASA": "752.42", "FOSA": "143.23", "FISA": "108.66", "PISA": "303.89", "WPSA": "196.62", "volume": "1437.66", "donorHB": "1", "accptHB": "5.5", "dip_2_V": "0.024937", "ACxDN_5_SA": "0.0073097", "glob": "0.818735", "QPpolrz": "50.431", "QPlogPC16": "13.855", "QPlogPoct": "22.584", "QPlogPw": "9.964", "QPlogPo_w": "6.374", "QPlogS": "-7.805", "CIQPlogS": "-9.956", "QPlogHERG": "-5.914", "QPPCaco": "923.595", "QPlogBB": "-0.396", "QPPMDCK": "5422.00", "QPlogKp": "-1.875", "IP_eV": "9.46", "EA_eV": "1.33", "metab": "4", "QPlogKhsa": "1.198", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "91.428", "SAfluorine": "162.842", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "4", "Jm": "0.00012070" }, { "gkdb_id": "GKRP1-15", "pdb_name": "GKRP1-15", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 4.31", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Ashton, K. S. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 1. Discovery of a novel tool compound for in vivo proof-of-concept. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016735", "indexval": "1492", "pubchem_id": "86670323", "chembl_id": "", "zinc_id": "ZINC000103238893", "bindingdb id": "", "iupac name": "1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[(4-methylphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol", "smiles": "Cc1ccc(cc1)C[C@@H]1CN(CCN1c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c1cccs1", "inchi": "InChI=1S\/C25H24F6N2O3S2\/c1-17-4-6-18(7-5-17)15-21-16-32(38(35,36)22-3-2-14-37-22)12-13-33(21)20-10-8-19(9-11-20)23(34,24(26,27)28)25(29,30)31\/h2-11,14,21,34H,12-13,15-16H2,1H3\/t21-\/m1\/s1", "inchi-key": "LSLMNJRTAAXMPC-OAQYLSRUSA-N", "molecularformula": "C25H24F6N2O3S2", "molecularweight": "578.59", "heavyatoms": "38", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.36", "rotatablebonds": "8", "h-bondacceptors": "10", "h-bonddonors": "1", "molarrefractivity": "138.65", "tpsa": "97.47", "ilogp": "3.77", "xlogp3": "6.26", "wlogp": "8.22", "mlogp": "3.59", "silicos-it_logp": "5.51", "consensus_logp": "5.47", "esol_logs": "-7.17", "esol_solubility_mg": "0.0000387", "esol_solubility_mol": "0.000000067", "esol_class": "Poorly soluble", "ali_logs": "-8.09", "ali_solubility_mg": "0.00000466", "ali_solubility_mol": "8.05E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.94", "silicos-it_solubility_mg": "0.00000663", "silicos-it_solubility_mol": "1.15E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.38", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.11", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "5.395", "SASA": "763.506", "FOSA": "185.11", "FISA": "103.67", "PISA": "278.57", "WPSA": "196.13", "volume": "1449.08", "donorHB": "1", "accptHB": "5.5", "dip_2_V": "0.020082", "ACxDN_5_SA": "0.0072036", "glob": "0.811113", "QPpolrz": "50.646", "QPlogPC16": "13.889", "QPlogPoct": "22.494", "QPlogPw": "9.784", "QPlogPo_w": "6.447", "QPlogS": "-8.002", "CIQPlogS": "-9.956", "QPlogHERG": "-5.917", "QPPCaco": "1029.72", "QPlogBB": "-0.367", "QPPMDCK": "6060.48", "QPlogKp": "-1.873", "IP_eV": "9.474", "EA_eV": "1.25", "metab": "4", "QPlogKhsa": "1.226", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "92.699", "SAfluorine": "153.774", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "4", "Jm": "7.70991E-0" }, { "gkdb_id": "GKRP1-16", "pdb_name": "GKRP1-16", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 1.56", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Ashton, K. S. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 1. Discovery of a novel tool compound for in vivo proof-of-concept. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016735", "indexval": "1493", "pubchem_id": "76318259", "chembl_id": "CHEMBL3127345", "zinc_id": "ZINC000169309974", "bindingdb id": "BDBM50448565", "iupac name": "1,1,1,3,3,3-Hexafluoro-2-[4-[2-(pyridin-4-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol", "smiles": "FC(C(C(F)(F)F)(c1ccc(cc1)N1CCN(C[C@H]1Cc1ccncc1)S(=O)(=O)c1cccs1)O)(F)F", "inchi": "InChI=1S\/C23H21F6N3O3S2\/c24-22(25,26)21(33,23(27,28)29)17-3-5-18(6-4-17)32-12-11-31(37(34,35)20-2-1-13-36-20)15-19(32)14-16-7-9-30-10-8-16\/h1-10,13,19,33H,11-12,14-15H2\/t19-\/m1\/s1", "inchi-key": "PRXHZZRWPPUJSP-LJQANCHMSA-N", "molecularformula": "C23H21F6N3O3S2", "molecularweight": "565.55", "heavyatoms": "37", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.35", "rotatablebonds": "8", "h-bondacceptors": "11", "h-bonddonors": "1", "molarrefractivity": "131.48", "tpsa": "110.3", "ilogp": "3.01", "xlogp3": "4.83", "wlogp": "7.31", "mlogp": "2.38", "silicos-it_logp": "4.41", "consensus_logp": "4.39", "esol_logs": "-6.2", "esol_solubility_mg": "0.000356", "esol_solubility_mol": "0.000000629", "esol_class": "Poorly soluble", "ali_logs": "-6.88", "ali_solubility_mg": "0.0000744", "ali_solubility_mol": "0.000000132", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.2", "silicos-it_solubility_mg": "0.0000358", "silicos-it_solubility_mol": "6.34E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.32", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "3.95", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "7.057", "SASA": "727.049", "FOSA": "76.868", "FISA": "136.99", "PISA": "314.81", "WPSA": "198.37", "volume": "1390.41", "donorHB": "1", "accptHB": "7", "dip_2_V": "0.035814", "ACxDN_5_SA": "0.009628", "glob": "0.828637", "QPpolrz": "48.644", "QPlogPC16": "13.675", "QPlogPoct": "23.108", "QPlogPw": "11.648", "QPlogPo_w": "5.262", "QPlogS": "-6.778", "CIQPlogS": "-9.054", "QPlogHERG": "-5.806", "QPPCaco": "497.535", "QPlogBB": "-0.641", "QPPMDCK": "2840.22", "QPlogKp": "-2.359", "IP_eV": "9.967", "EA_eV": "1.405", "metab": "5", "QPlogKhsa": "0.76", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "80.105", "SAfluorine": "164.591", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "4", "Jm": "0.00041209" }, { "gkdb_id": "GKRP1-17", "pdb_name": "GKRP1-17", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 1.5", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Ashton, K. S. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 1. Discovery of a novel tool compound for in vivo proof-of-concept. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016735", "indexval": "1494", "pubchem_id": "76336428", "chembl_id": "CHEMBL3127346", "zinc_id": "ZINC000103238899", "bindingdb id": "BDBM50448564", "iupac name": "2-[4-[(2S)-2-(cyclohexylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "FC(C(C(F)(F)F)(c1ccc(cc1)N1CCN(C[C@H]1CC1CCCCC1)S(=O)(=O)c1cccs1)O)(F)F", "inchi": "InChI=1S\/C24H28F6N2O3S2\/c25-23(26,27)22(33,24(28,29)30)18-8-10-19(11-9-18)32-13-12-31(37(34,35)21-7-4-14-36-21)16-20(32)15-17-5-2-1-3-6-17\/h4,7-11,14,17,20,33H,1-3,5-6,12-13,15-16H2\/t20-\/m1\/s1", "inchi-key": "AUHIOBLFXMCJPQ-HXUWFJFHSA-N", "molecularformula": "C24H28F6N2O3S2", "molecularweight": "570.61", "heavyatoms": "37", "aromaticheavyatoms": "11", "stereocentres": "1", "fractioncsp3": "0.58", "rotatablebonds": "8", "h-bondacceptors": "10", "h-bonddonors": "1", "molarrefractivity": "135.93", "tpsa": "97.47", "ilogp": "4.14", "xlogp3": "7.04", "wlogp": "8.64", "mlogp": "3.62", "silicos-it_logp": "5.07", "consensus_logp": "5.7", "esol_logs": "-7.5", "esol_solubility_mg": "0.0000178", "esol_solubility_mol": "3.13E-08", "esol_class": "Poorly soluble", "ali_logs": "-8.9", "ali_solubility_mg": "0.000000713", "ali_solubility_mol": "1.25E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.48", "silicos-it_solubility_mg": "0.000187", "silicos-it_solubility_mol": "0.000000328", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-4.78", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.23", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "6.078", "SASA": "749.68", "FOSA": "273.40", "FISA": "99.746", "PISA": "169.60", "WPSA": "206.92", "volume": "1437.74", "donorHB": "1", "accptHB": "5.5", "dip_2_V": "0.025698", "ACxDN_5_SA": "0.0073365", "glob": "0.821756", "QPpolrz": "49.152", "QPlogPC16": "12.695", "QPlogPoct": "21.949", "QPlogPw": "8.986", "QPlogPo_w": "6.32", "QPlogS": "-7.801", "CIQPlogS": "-9.401", "QPlogHERG": "-5.225", "QPPCaco": "1122.04", "QPlogBB": "-0.275", "QPPMDCK": "7619.61", "QPlogKp": "-2.184", "IP_eV": "9.508", "EA_eV": "1.275", "metab": "2", "QPlogKhsa": "1.199", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "92.621", "SAfluorine": "178.698", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "10", "Jm": "5.90598E-0" }, { "gkdb_id": "GKRP1-18", "pdb_name": "GKRP1-18", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.058", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Ashton, K. S. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 1. Discovery of a novel tool compound for in vivo proof-of-concept. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016735", "indexval": "1495", "pubchem_id": "86670315", "chembl_id": "", "zinc_id": "ZINC000103238902", "bindingdb id": "", "iupac name": "1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-(oxan-4-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol", "smiles": "FC(C(C(F)(F)F)(c1ccc(cc1)N1CCN(C[C@H]1CC1CCOCC1)S(=O)(=O)c1cccs1)O)(F)F", "inchi": "InChI=1S\/C23H26F6N2O4S2\/c24-22(25,26)21(32,23(27,28)29)17-3-5-18(6-4-17)31-10-9-30(37(33,34)20-2-1-13-36-20)15-19(31)14-16-7-11-35-12-8-16\/h1-6,13,16,19,32H,7-12,14-15H2\/t19-\/m1\/s1", "inchi-key": "ZIIICKIMOSZOAK-LJQANCHMSA-N", "molecularformula": "C23H26F6N2O4S2", "molecularweight": "572.58", "heavyatoms": "37", "aromaticheavyatoms": "11", "stereocentres": "1", "fractioncsp3": "0.57", "rotatablebonds": "8", "h-bondacceptors": "11", "h-bonddonors": "1", "molarrefractivity": "132.21", "tpsa": "106.7", "ilogp": "3.4", "xlogp3": "4.89", "wlogp": "7.49", "mlogp": "2.6", "silicos-it_logp": "4.44", "consensus_logp": "4.56", "esol_logs": "-6.16", "esol_solubility_mg": "0.000394", "esol_solubility_mol": "0.000000688", "esol_class": "Poorly soluble", "ali_logs": "-6.87", "ali_solubility_mg": "0.0000779", "ali_solubility_mol": "0.000000136", "ali_class": "Poorly soluble", "silicos-it_logsw": "-5.94", "silicos-it_solubility_mg": "0.000653", "silicos-it_solubility_mol": "0.00000114", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.32", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.19", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "4.537", "SASA": "729.078", "FOSA": "244.71", "FISA": "99.387", "PISA": "178.66", "WPSA": "206.31", "volume": "1408.12", "donorHB": "1", "accptHB": "7.2", "dip_2_V": "0.014615", "ACxDN_5_SA": "0.0098755", "glob": "0.833333", "QPpolrz": "48.053", "QPlogPC16": "12.473", "QPlogPoct": "22.379", "QPlogPw": "10.67", "QPlogPo_w": "5.422", "QPlogS": "-6.771", "CIQPlogS": "-8.791", "QPlogHERG": "-5.081", "QPPCaco": "1130.86", "QPlogBB": "-0.246", "QPPMDCK": "7625.57", "QPlogKp": "-2.146", "IP_eV": "9.757", "EA_eV": "1.327", "metab": "3", "QPlogKhsa": "0.769", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "87.426", "SAfluorine": "177.806", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "9", "Jm": "0.00069291" }, { "gkdb_id": "GKRP1-19", "pdb_name": "GKRP1-19", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.036", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Ashton, K. S. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 1. Discovery of a novel tool compound for in vivo proof-of-concept. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016735", "indexval": "1496", "pubchem_id": "56932571", "chembl_id": "CHEMBL3127349", "zinc_id": "ZINC000103238904", "bindingdb id": "BDBM50448558", "iupac name": "1,1,1,3,3,3-hexafluoro-2-(4-((2S)-2-(((3S)-3-methyl-4-morpholinyl)methyl)-4-(2-thiophenylsulfonyl)-1-piperazinyl)phenyl)-2-propanol", "smiles": "FC(C(C(F)(F)F)(c1ccc(cc1)N1CCN(C[C@H]1CN1CCOCC1)S(=O)(=O)c1cccs1)O)(F)F", "inchi": "InChI=1S\/C22H25F6N3O4S2\/c23-21(24,25)20(32,22(26,27)28)16-3-5-17(6-4-16)31-8-7-30(37(33,34)19-2-1-13-36-19)15-18(31)14-29-9-11-35-12-10-29\/h1-6,13,18,32H,7-12,14-15H2\/t18-\/m1\/s1", "inchi-key": "QAIPKSPQMAFRIQ-GOSISDBHSA-N", "molecularformula": "C22H25F6N3O4S2", "molecularweight": "573.57", "heavyatoms": "37", "aromaticheavyatoms": "11", "stereocentres": "2", "fractioncsp3": "0.55", "rotatablebonds": "8", "h-bondacceptors": "12", "h-bonddonors": "1", "molarrefractivity": "134.21", "tpsa": "109.9", "ilogp": "3.63", "xlogp3": "3.6", "wlogp": "5.62", "mlogp": "1.6", "silicos-it_logp": "3.33", "consensus_logp": "3.56", "esol_logs": "-5.36", "esol_solubility_mg": "0.00253", "esol_solubility_mol": "0.0000044", "esol_class": "Moderately soluble", "ali_logs": "-5.6", "ali_solubility_mg": "0.00146", "ali_solubility_mol": "0.00000254", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.23", "silicos-it_solubility_mg": "0.00338", "silicos-it_solubility_mol": "0.00000589", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.24", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.23", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "1", "dipole": "4.946", "SASA": "736.119", "FOSA": "239.04", "FISA": "97.273", "PISA": "177.38", "WPSA": "222.42", "volume": "1407.76", "donorHB": "1", "accptHB": "9.2", "dip_2_V": "0.017378", "ACxDN_5_SA": "0.012498", "glob": "0.825222", "QPpolrz": "48.026", "QPlogPC16": "12.565", "QPlogPoct": "23.518", "QPlogPw": "12.64", "QPlogPo_w": "4.11", "QPlogS": "-4.97", "CIQPlogS": "-6.986", "QPlogHERG": "-5.932", "QPPCaco": "295.367", "QPlogBB": "0.194", "QPPMDCK": "2422.02", "QPlogKp": "-4.174", "IP_eV": "9.628", "EA_eV": "1.19", "metab": "4", "QPlogKhsa": "0.346", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "82.264", "SAfluorine": "178.805", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "23", "noncon": "8", "Jm": "0.00041134" }, { "gkdb_id": "GKRP1-2", "pdb_name": "GKRP1-2", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 9.15", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Ashton, K. S. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 1. Discovery of a novel tool compound for in vivo proof-of-concept. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016735", "indexval": "1479", "pubchem_id": "76332807", "chembl_id": "CHEMBL3127353", "zinc_id": "ZINC000103238919", "bindingdb id": "BDBM50448579", "iupac name": "1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-methyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol", "smiles": "C[C@@H]1CN(CCN1c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c1cccs1", "inchi": "InChI=1S\/C18H18F6N2O3S2\/c1-12-11-25(31(28,29)15-3-2-10-30-15)8-9-26(12)14-6-4-13(5-7-14)16(27,17(19,20)21)18(22,23)24\/h2-7,10,12,27H,8-9,11H2,1H3\/t12-\/m1\/s1", "inchi-key": "YDLPLFFRQFVSRQ-GFCCVEGCSA-N", "molecularformula": "C18H18F6N2O3S2", "molecularweight": "488.47", "heavyatoms": "31", "aromaticheavyatoms": "11", "stereocentres": "1", "fractioncsp3": "0.44", "rotatablebonds": "6", "h-bondacceptors": "10", "h-bonddonors": "1", "molarrefractivity": "109.2", "tpsa": "97.47", "ilogp": "3.01", "xlogp3": "4.31", "wlogp": "6.69", "mlogp": "2.36", "silicos-it_logp": "3.55", "consensus_logp": "3.98", "esol_logs": "-5.45", "esol_solubility_mg": "0.00173", "esol_solubility_mol": "0.00000355", "esol_class": "Moderately soluble", "ali_logs": "-6.07", "ali_solubility_mg": "0.000415", "ali_solubility_mol": "0.00000085", "ali_class": "Poorly soluble", "silicos-it_logsw": "-5.13", "silicos-it_solubility_mg": "0.00364", "silicos-it_solubility_mol": "0.00000745", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.22", "lipinski_violations": "0", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.62", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "5.464", "SASA": "667.808", "FOSA": "145.98", "FISA": "98.607", "PISA": "199.99", "WPSA": "223.21", "volume": "1204.96", "donorHB": "1", "accptHB": "5.5", "dip_2_V": "0.024780", "ACxDN_5_SA": "0.0082359", "glob": "0.820029", "QPpolrz": "41.41", "QPlogPC16": "10.902", "QPlogPoct": "19.322", "QPlogPw": "9.435", "QPlogPo_w": "4.947", "QPlogS": "-6.736", "CIQPlogS": "-7.725", "QPlogHERG": "-5.398", "QPPCaco": "1150.30", "QPlogBB": "-0.107", "QPPMDCK": "9613.00", "QPlogKp": "-2.248", "IP_eV": "9.766", "EA_eV": "1.241", "metab": "2", "QPlogKhsa": "0.647", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "178.663", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "4", "Jm": "0.00050670" }, { "gkdb_id": "GKRP1-20", "pdb_name": "GKRP1-20", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.0097", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Ashton, K. S. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 1. Discovery of a novel tool compound for in vivo proof-of-concept. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016735", "indexval": "1497", "pubchem_id": "56932571", "chembl_id": "CHEMBL3127349", "zinc_id": "ZINC000103238907", "bindingdb id": "BDBM50448558", "iupac name": "1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol", "smiles": "C[C@H]1COCCN1C[C@H]1CN(CCN1c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c1cccs1", "inchi": "InChI=1S\/C23H27F6N3O4S2\/c1-16-15-36-11-10-30(16)13-19-14-31(38(34,35)20-3-2-12-37-20)8-9-32(19)18-6-4-17(5-7-18)21(33,22(24,25)26)23(27,28)29\/h2-7,12,16,19,33H,8-11,13-15H2,1H3\/t16-,19-\/m0\/s1", "inchi-key": "LJKUKPPCBQEXTR-LPHOPBHVSA-N", "molecularformula": "C23H27F6N3O4S2", "molecularweight": "587.6", "heavyatoms": "38", "aromaticheavyatoms": "11", "stereocentres": "2", "fractioncsp3": "0.57", "rotatablebonds": "8", "h-bondacceptors": "12", "h-bonddonors": "1", "molarrefractivity": "139.02", "tpsa": "109.9", "ilogp": "3.92", "xlogp3": "4.04", "wlogp": "6.01", "mlogp": "1.8", "silicos-it_logp": "3.44", "consensus_logp": "3.84", "esol_logs": "-5.71", "esol_solubility_mg": "0.00113", "esol_solubility_mol": "0.00000193", "esol_class": "Moderately soluble", "ali_logs": "-6.05", "ali_solubility_mg": "0.000521", "ali_solubility_mol": "0.000000887", "ali_class": "Poorly soluble", "silicos-it_logsw": "-5.37", "silicos-it_solubility_mg": "0.00252", "silicos-it_solubility_mol": "0.00000429", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.02", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.62", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "1", "dipole": "4.321", "SASA": "736.082", "FOSA": "248.90", "FISA": "96.283", "PISA": "187.73", "WPSA": "203.16", "volume": "1443.80", "donorHB": "1", "accptHB": "9.2", "dip_2_V": "0.012929", "ACxDN_5_SA": "0.0124986", "glob": "0.839288", "QPpolrz": "49.567", "QPlogPC16": "12.951", "QPlogPoct": "23.991", "QPlogPw": "12.697", "QPlogPo_w": "4.29", "QPlogS": "-4.886", "CIQPlogS": "-7.275", "QPlogHERG": "-5.754", "QPPCaco": "301.817", "QPlogBB": "0.188", "QPPMDCK": "1944.51", "QPlogKp": "-4.119", "IP_eV": "9.504", "EA_eV": "1.298", "metab": "4", "QPlogKhsa": "0.451", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "83.49", "SAfluorine": "165.893", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "23", "noncon": "8", "Jm": "0.00058072" }, { "gkdb_id": "GKRP1-23", "pdb_name": "GKRP1-23", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.095", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Ashton, K. S. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 1. Discovery of a novel tool compound for in vivo proof-of-concept. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016735", "indexval": "1498", "pubchem_id": "70655359", "chembl_id": "CHEMBL3127350", "zinc_id": "ZINC000112950236", "bindingdb id": "BDBM50448561", "iupac name": "(2R)-1,1,1-trifluoro-2-[4-[(2S)-2-(oxan-4-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol", "smiles": "FC([C@@](c1ccc(cc1)N1CCN(C[C@@H]1CC1CCOCC1)S(=O)(=O)c1cccs1)(O)C)(F)F", "inchi": "InChI=1S\/C23H29F3N2O4S2\/c1-22(29,23(24,25)26)18-4-6-19(7-5-18)28-11-10-27(34(30,31)21-3-2-14-33-21)16-20(28)15-17-8-12-32-13-9-17\/h2-7,14,17,20,29H,8-13,15-16H2,1H3\/t20-,22+\/m0\/s1", "inchi-key": "XYVKOMVNXJFBFF-RBBKRZOGSA-N", "molecularformula": "C23H29F3N2O4S2", "molecularweight": "518.61", "heavyatoms": "34", "aromaticheavyatoms": "11", "stereocentres": "2", "fractioncsp3": "0.57", "rotatablebonds": "7", "h-bondacceptors": "8", "h-bonddonors": "1", "molarrefractivity": "132.02", "tpsa": "106.7", "ilogp": "3.83", "xlogp3": "4.15", "wlogp": "5.69", "mlogp": "2.29", "silicos-it_logp": "3.86", "consensus_logp": "3.97", "esol_logs": "-5.45", "esol_solubility_mg": "0.00185", "esol_solubility_mol": "0.00000357", "esol_class": "Moderately soluble", "ali_logs": "-6.1", "ali_solubility_mg": "0.000414", "ali_solubility_mol": "0.000000797", "ali_class": "Poorly soluble", "silicos-it_logsw": "-5.51", "silicos-it_solubility_mg": "0.0016", "silicos-it_solubility_mol": "0.00000309", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.52", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.43", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "6.425", "SASA": "727.476", "FOSA": "309.73", "FISA": "99.559", "PISA": "181.51", "WPSA": "136.66", "volume": "1391.79", "donorHB": "1", "accptHB": "7.2", "dip_2_V": "0.029656", "ACxDN_5_SA": "0.0098972", "glob": "0.828700", "QPpolrz": "47.427", "QPlogPC16": "12.99", "QPlogPoct": "21.998", "QPlogPw": "10.663", "QPlogPo_w": "5.053", "QPlogS": "-6.44", "CIQPlogS": "-7.677", "QPlogHERG": "-5.169", "QPPCaco": "1126.62", "QPlogBB": "-0.429", "QPPMDCK": "3154.72", "QPlogKp": "-2.139", "IP_eV": "9.659", "EA_eV": "1.268", "metab": "3", "QPlogKhsa": "0.722", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "85.235", "SAfluorine": "95.008", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "9", "Jm": "0.00136883" }, { "gkdb_id": "GKRP1-24", "pdb_name": "GKRP1-24", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.1", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Ashton, K. S. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 1. Discovery of a novel tool compound for in vivo proof-of-concept. J. Med. Chem. 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(USA)", "primaryreference": "Ashton, K. S. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 1. Discovery of a novel tool compound for in vivo proof-of-concept. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016735", "indexval": "1500", "pubchem_id": "66582747", "chembl_id": "CHEMBL3113979", "zinc_id": "ZINC000112973015", "bindingdb id": "BDBM50447292", "iupac name": "(2R)-1,1,1-trifluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol", "smiles": "C[C@H]1COCCN1C[C@H]1CN(CCN1c1ccc(cc1)[C@](C(F)(F)F)(O)C)S(=O)(=O)c1cccs1", "inchi": "InChI=1S\/C23H30F3N3O4S2\/c1-17-16-33-12-11-27(17)14-20-15-28(35(31,32)21-4-3-13-34-21)9-10-29(20)19-7-5-18(6-8-19)22(2,30)23(24,25)26\/h3-8,13,17,20,30H,9-12,14-16H2,1-2H3\/t17-,20-,22+\/m0\/s1", "inchi-key": "OJTJLEFGCNYTBQ-RBDMOPTHSA-N", "molecularformula": "C23H30F3N3O4S2", "molecularweight": "533.63", "heavyatoms": "35", "aromaticheavyatoms": "11", "stereocentres": "3", "fractioncsp3": "0.57", "rotatablebonds": "7", "h-bondacceptors": "9", "h-bonddonors": "1", "molarrefractivity": "138.83", "tpsa": "109.9", "ilogp": "3.78", "xlogp3": "3.29", "wlogp": "4.21", "mlogp": "1.5", "silicos-it_logp": "2.86", "consensus_logp": "3.13", "esol_logs": "-4.99", "esol_solubility_mg": "0.00544", "esol_solubility_mol": "0.0000102", "esol_class": "Moderately soluble", "ali_logs": "-5.27", "ali_solubility_mg": "0.00284", "ali_solubility_mol": "0.00000532", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.94", "silicos-it_solubility_mg": "0.00617", "silicos-it_solubility_mol": "0.0000116", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.22", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "4.79", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "1", "dipole": "6.089", "SASA": "731.375", "FOSA": "316.20", "FISA": "101.23", "PISA": "181.90", "WPSA": "132.03", "volume": "1422.63", "donorHB": "1", "accptHB": "9.2", "dip_2_V": "0.026059", "ACxDN_5_SA": "0.012579", "glob": "0.836413", "QPpolrz": "48.665", "QPlogPC16": "13.214", "QPlogPoct": "23.495", "QPlogPw": "12.654", "QPlogPo_w": "3.843", "QPlogS": "-4.495", "CIQPlogS": "-6.167", "QPlogHERG": "-5.773", "QPPCaco": "270.896", "QPlogBB": "-0.04", "QPPMDCK": "705.379", "QPlogKp": "-4.231", "IP_eV": "9.504", "EA_eV": "1.139", "metab": "4", "QPlogKhsa": "0.393", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "80.032", "SAfluorine": "95.871", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "23", "noncon": "8", "Jm": "0.00100369" }, { "gkdb_id": "GKRP1-3", "pdb_name": "GKRP1-3", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.3", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. 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(USA)", "primaryreference": "Ashton, K. S. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 1. Discovery of a novel tool compound for in vivo proof-of-concept. J. Med. Chem. 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(USA)", "primaryreference": "Ashton, K. S. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 1. Discovery of a novel tool compound for in vivo proof-of-concept. J. Med. Chem. 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(USA)", "primaryreference": "Ashton, K. S. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 1. Discovery of a novel tool compound for in vivo proof-of-concept. J. Med. Chem. 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(USA)", "primaryreference": "Ashton, K. S. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 1. Discovery of a novel tool compound for in vivo proof-of-concept. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016735", "indexval": "1484", "pubchem_id": "76311065", "chembl_id": "CHEMBL3127358", "zinc_id": "ZINC000103238935", "bindingdb id": "BDBM50448574", "iupac name": "1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-propan-2-yl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol", "smiles": "CC([C@H]1CN(CCN1c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c1cccs1)C", "inchi": "InChI=1S\/C20H22F6N2O3S2\/c1-13(2)16-12-27(33(30,31)17-4-3-11-32-17)9-10-28(16)15-7-5-14(6-8-15)18(29,19(21,22)23)20(24,25)26\/h3-8,11,13,16,29H,9-10,12H2,1-2H3\/t16-\/m1\/s1", "inchi-key": "SLCPQYPWOFFJNG-MRXNPFEDSA-N", "molecularformula": "C20H22F6N2O3S2", "molecularweight": "516.52", "heavyatoms": "33", "aromaticheavyatoms": "11", "stereocentres": "1", "fractioncsp3": "0.5", "rotatablebonds": "7", "h-bondacceptors": "10", "h-bonddonors": "1", "molarrefractivity": "118.81", "tpsa": "97.47", "ilogp": "3.41", "xlogp3": "5.27", "wlogp": "7.33", "mlogp": "2.79", "silicos-it_logp": "4.17", "consensus_logp": "4.6", "esol_logs": "-6.15", "esol_solubility_mg": "0.000368", "esol_solubility_mol": "0.000000713", "esol_class": "Poorly soluble", "ali_logs": "-7.07", "ali_solubility_mg": "0.0000443", "ali_solubility_mol": "8.58E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-5.53", "silicos-it_solubility_mg": "0.00152", "silicos-it_solubility_mol": "0.00000294", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.71", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.84", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "5.307", "SASA": "685.99", "FOSA": "179.94", "FISA": "103.45", "PISA": "201.15", "WPSA": "201.43", "volume": "1275.02", "donorHB": "1", "accptHB": "5.5", "dip_2_V": "0.022091", "ACxDN_5_SA": "0.0080176", "glob": "0.828946", "QPpolrz": "43.583", "QPlogPC16": "11.559", "QPlogPoct": "19.991", "QPlogPw": "9.292", "QPlogPo_w": "5.279", "QPlogS": "-6.801", "CIQPlogS": "-8.306", "QPlogHERG": "-5.259", "QPPCaco": "1034.84", "QPlogBB": "-0.247", "QPPMDCK": "6514.86", "QPlogKp": "-2.237", "IP_eV": "9.734", "EA_eV": "1.246", "metab": "2", "QPlogKhsa": "0.799", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "85.897", "SAfluorine": "169.23", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "4", "Jm": "0.00047296" }, { "gkdb_id": "GKRP1-8", "pdb_name": "GKRP1-8", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 2.06", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Ashton, K. S. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 1. Discovery of a novel tool compound for in vivo proof-of-concept. J. Med. Chem. 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(USA)", "primaryreference": "Ashton, K. S. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 1. Discovery of a novel tool compound for in vivo proof-of-concept. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016735", "indexval": "1486", "pubchem_id": "56932319", "chembl_id": "CHEMBL3127360", "zinc_id": "ZINC000103238941", "bindingdb id": "BDBM50448572", "iupac name": "2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "FC(C(C(F)(F)F)(c1ccc(cc1)N1CCN(C[C@@H]1Cc1ccccc1)S(=O)(=O)c1cccs1)O)(F)F", "inchi": "InChI=1S\/C24H22F6N2O3S2\/c25-23(26,27)22(33,24(28,29)30)18-8-10-19(11-9-18)32-13-12-31(37(34,35)21-7-4-14-36-21)16-20(32)15-17-5-2-1-3-6-17\/h1-11,14,20,33H,12-13,15-16H2\/t20-\/m0\/s1", "inchi-key": "AWNCHMGZVLPMGJ-FQEVSTJZSA-N", "molecularformula": "C24H22F6N2O3S2", "molecularweight": "564.56", "heavyatoms": "37", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.33", "rotatablebonds": "8", "h-bondacceptors": "10", "h-bonddonors": "1", "molarrefractivity": "133.69", "tpsa": "97.47", "ilogp": "3.38", "xlogp3": "5.9", "wlogp": "7.91", "mlogp": "3.39", "silicos-it_logp": "4.97", "consensus_logp": "5.11", "esol_logs": "-6.87", "esol_solubility_mg": "0.0000763", "esol_solubility_mol": "0.000000135", "esol_class": "Poorly soluble", "ali_logs": "-7.72", "ali_solubility_mg": "0.0000107", "ali_solubility_mol": "0.000000019", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.57", "silicos-it_solubility_mg": "0.0000151", "silicos-it_solubility_mol": "2.68E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.55", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "5", "SASA": "704.128", "FOSA": "77.541", "FISA": "111.37", "PISA": "306.13", "WPSA": "209.08", "volume": "1352.94", "donorHB": "1", "accptHB": "5.5", "dip_2_V": "0.018480", "ACxDN_5_SA": "0.0078111", "glob": "0.840167", "QPpolrz": "47.062", "QPlogPC16": "13.04", "QPlogPoct": "21.452", "QPlogPw": "9.885", "QPlogPo_w": "5.875", "QPlogS": "-6.994", "CIQPlogS": "-9.664", "QPlogHERG": "-5.578", "QPPCaco": "870.477", "QPlogBB": "-0.337", "QPPMDCK": "5951.04", "QPlogKp": "-1.918", "IP_eV": "9.839", "EA_eV": "1.327", "metab": "3", "QPlogKhsa": "0.974", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "88.045", "SAfluorine": "173.249", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "4", "Jm": "0.00069130" }, { "gkdb_id": "GKRP2-10", "pdb_name": "GKRP2-10", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.026", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "St. Jean, D. J. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles. J. Med. Chem. 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(USA)", "primaryreference": "St. Jean, D. J. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles. J. Med. Chem. 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(USA)", "primaryreference": "St. Jean, D. J. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016747", "indexval": "1515", "pubchem_id": "76325010", "chembl_id": "CHEMBL3113996", "zinc_id": "ZINC000103261650", "bindingdb id": "BDBM50447281", "iupac name": "2-[4-[4-(2-aminophenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccccc1S(=O)(=O)N1CCN(CC1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C19H19F6N3O3S\/c20-18(21,22)17(29,19(23,24)25)13-5-7-14(8-6-13)27-9-11-28(12-10-27)32(30,31)16-4-2-1-3-15(16)26\/h1-8,29H,9-12,26H2", "inchi-key": "VEHSZTVWBQTWGH-UHFFFAOYSA-N", "molecularformula": "C19H19F6N3O3S", "molecularweight": "483.43", "heavyatoms": "32", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.37", "rotatablebonds": "6", "h-bondacceptors": "10", "h-bonddonors": "2", "molarrefractivity": "110.92", "tpsa": "95.25", "ilogp": "2.49", "xlogp3": "3.73", "wlogp": "5.83", "mlogp": "1.99", "silicos-it_logp": "2.1", "consensus_logp": "3.23", "esol_logs": "-5.07", "esol_solubility_mg": "0.00413", "esol_solubility_mol": "0.00000854", "esol_class": "Moderately soluble", "ali_logs": "-5.42", "ali_solubility_mg": "0.00183", "ali_solubility_mol": "0.00000378", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.35", "silicos-it_solubility_mg": "0.00216", "silicos-it_solubility_mol": "0.00000448", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.6", "lipinski_violations": "0", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "3.02", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "5.647", "SASA": "669.809", "FOSA": "113.45", "FISA": "133.41", "PISA": "242.38", "WPSA": "180.55", "volume": "1204.73", "donorHB": "2", "accptHB": "5.5", "dip_2_V": "0.026465", "ACxDN_5_SA": "0.0116125", "glob": "0.817474", "QPpolrz": "41.164", "QPlogPC16": "11.347", "QPlogPoct": "20.698", "QPlogPw": "11.194", "QPlogPo_w": "4.441", "QPlogS": "-6.361", "CIQPlogS": "-7.591", "QPlogHERG": "-5.641", "QPPCaco": "537.894", "QPlogBB": "-0.626", "QPPMDCK": "2467.96", "QPlogKp": "-2.644", "IP_eV": "8.742", "EA_eV": "0.494", "metab": "3", "QPlogKhsa": "0.566", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "100", "SAfluorine": "180.526", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "0.00047745" }, { "gkdb_id": "GKRP2-20", "pdb_name": "GKRP2-20", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.645", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. 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(USA)", "primaryreference": "St. Jean, D. J. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016747", "indexval": "1519", "pubchem_id": "73659150", "chembl_id": "CHEMBL3114000", "zinc_id": "ZINC000098209174", "bindingdb id": "BDBM50447263", "iupac name": "2-[4-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C18H18F6N4O3S\/c19-17(20,21)16(29,18(22,23)24)12-1-3-13(4-2-12)27-7-9-28(10-8-27)32(30,31)14-5-6-15(25)26-11-14\/h1-6,11,29H,7-10H2,(H2,25,26)", "inchi-key": "KSFOBWMWXKUTRU-UHFFFAOYSA-N", "molecularformula": "C18H18F6N4O3S", "molecularweight": "484.42", "heavyatoms": "32", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.39", "rotatablebonds": "6", "h-bondacceptors": "11", "h-bonddonors": "2", "molarrefractivity": "108.72", "tpsa": "108.1", "ilogp": "2.44", "xlogp3": "2.44", "wlogp": "5.23", "mlogp": "1.38", "silicos-it_logp": "1.55", "consensus_logp": "2.61", "esol_logs": "-4.26", "esol_solubility_mg": "0.0265", "esol_solubility_mol": "0.0000547", "esol_class": "Moderately soluble", "ali_logs": "-4.35", "ali_solubility_mg": "0.0214", "ali_solubility_mol": "0.0000442", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.98", "silicos-it_solubility_mg": "0.00512", "silicos-it_solubility_mol": "0.0000106", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.52", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.07", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.103", "SASA": "670.603", "FOSA": "109.16", "FISA": "195.74", "PISA": "183.52", "WPSA": "182.16", "volume": "1195.63", "donorHB": "3", "accptHB": "7", "dip_2_V": "0.042201", "ACxDN_5_SA": "0.0180798", "glob": "0.812392", "QPpolrz": "40.238", "QPlogPC16": "11.528", "QPlogPoct": "23.052", "QPlogPw": "14.162", "QPlogPo_w": "3.144", "QPlogS": "-5.842", "CIQPlogS": "-6.929", "QPlogHERG": "-5.443", "QPPCaco": "137.929", "QPlogBB": "-1.268", "QPPMDCK": "578.507", "QPlogKp": "-4.001", "IP_eV": "9.225", "EA_eV": "0.714", "metab": "2", "QPlogKhsa": "0.234", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "83.649", "SAfluorine": "180.526", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "6.95471E-0" }, { "gkdb_id": "GKRP2-24", "pdb_name": "GKRP2-24", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.316", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "St. Jean, D. J. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016747", "indexval": "1520", "pubchem_id": "76328584", "chembl_id": "CHEMBL3114001", "zinc_id": "ZINC000103261660", "bindingdb id": "BDBM50447291", "iupac name": "2-[4-[4-(2-aminopyrimidin-5-yl)sulfonylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "OC(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1cnc(nc1)N", "inchi": "InChI=1S\/C17H17F6N5O3S\/c18-16(19,20)15(29,17(21,22)23)11-1-3-12(4-2-11)27-5-7-28(8-6-27)32(30,31)13-9-25-14(24)26-10-13\/h1-4,9-10,29H,5-8H2,(H2,24,25,26)", "inchi-key": "MCPRVPLMGZYXJU-UHFFFAOYSA-N", "molecularformula": "C17H17F6N5O3S", "molecularweight": "485.4", "heavyatoms": "32", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.41", "rotatablebonds": "6", "h-bondacceptors": "12", "h-bonddonors": "2", "molarrefractivity": "106.51", "tpsa": "121.0", "ilogp": "2.11", "xlogp3": "1.79", "wlogp": "4.62", "mlogp": "0.78", "silicos-it_logp": "1", "consensus_logp": "2.06", "esol_logs": "-3.86", "esol_solubility_mg": "0.0672", "esol_solubility_mol": "0.000138", "esol_class": "Soluble", "ali_logs": "-3.95", "ali_solubility_mg": "0.0544", "ali_solubility_mol": "0.000112", "ali_class": "Soluble", "silicos-it_logsw": "-4.6", "silicos-it_solubility_mg": "0.0121", "silicos-it_solubility_mol": "0.000025", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.99", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "2.97", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "Yes", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.178", "SASA": "666.893", "FOSA": "116.77", "FISA": "214.24", "PISA": "154.88", "WPSA": "180.98", "volume": "1192.79", "donorHB": "3", "accptHB": "8", "dip_2_V": "0.022480", "ACxDN_5_SA": "0.0207775", "glob": "0.815618", "QPpolrz": "39.85", "QPlogPC16": "11.419", "QPlogPoct": "23.238", "QPlogPw": "15.069", "QPlogPo_w": "2.592", "QPlogS": "-5.513", "CIQPlogS": "-6.573", "QPlogHERG": "-5.254", "QPPCaco": "92.086", "QPlogBB": "-1.441", "QPPMDCK": "368.311", "QPlogKp": "-4.442", "IP_eV": "9.414", "EA_eV": "0.939", "metab": "3", "QPlogKhsa": "0.075", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "77.277", "SAfluorine": "180.526", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "4", "Jm": "5.37779E-0" }, { "gkdb_id": "GKRP2-25", "pdb_name": "GKRP2-25", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.006", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "St. Jean, D. J. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles. J. Med. Chem. 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(USA)", "primaryreference": "St. Jean, D. J. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016747", "indexval": "1522", "pubchem_id": "76321432", "chembl_id": "CHEMBL3114184", "zinc_id": "ZINC103263605", "bindingdb id": "BDBM50447279", "iupac name": "2-[4-[(2R)-4-(6-aminopyridin-3-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "CC#C[C@@H]1CN(CCN1c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C21H20F6N4O3S\/c1-2-3-16-13-30(35(33,34)17-8-9-18(28)29-12-17)10-11-31(16)15-6-4-14(5-7-15)19(32,20(22,23)24)21(25,26)27\/h4-9,12,16,32H,10-11,13H2,1H3,(H2,28,29)\/t16-\/m1\/s1", "inchi-key": "SIFKNECWLVONIH-MRXNPFEDSA-N", "molecularformula": "C21H20F6N4O3S", "molecularweight": "522.46", "heavyatoms": "35", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.38", "rotatablebonds": "6", "h-bondacceptors": "11", "h-bonddonors": "2", "molarrefractivity": "121.3", "tpsa": "108.1", "ilogp": "3.05", "xlogp3": "3.1", "wlogp": "5.7", "mlogp": "1.95", "silicos-it_logp": "2.12", "consensus_logp": "3.18", "esol_logs": "-4.89", "esol_solubility_mg": "0.00673", "esol_solubility_mol": "0.0000129", "esol_class": "Moderately soluble", "ali_logs": "-5.04", "ali_solubility_mg": "0.00478", "ali_solubility_mol": "0.00000914", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.17", "silicos-it_solubility_mg": "0.00352", "silicos-it_solubility_mol": "0.00000673", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.29", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.08", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.194", "SASA": "733.401", "FOSA": "188.34", "FISA": "183.68", "PISA": "183.34", "WPSA": "178.02", "volume": "1336.93", "donorHB": "3", "accptHB": "7", "dip_2_V": "0.038710", "ACxDN_5_SA": "0.0165317", "glob": "0.800257", "QPpolrz": "45.248", "QPlogPC16": "12.804", "QPlogPoct": "24.638", "QPlogPw": "14.008", "QPlogPo_w": "4.064", "QPlogS": "-6.697", "CIQPlogS": "-7.692", "QPlogHERG": "-5.638", "QPPCaco": "179.495", "QPlogBB": "-1.273", "QPPMDCK": "729.95", "QPlogKp": "-3.683", "IP_eV": "9.163", "EA_eV": "0.649", "metab": "4", "QPlogKhsa": "0.534", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "78.129", "SAfluorine": "177.577", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "2.17957E-0" }, { "gkdb_id": "GKRP2-28", "pdb_name": "GKRP2-28", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.006", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "St. Jean, D. J. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016747", "indexval": "1523", "pubchem_id": "66582550", "chembl_id": "CHEMBL3114186", "zinc_id": "ZINC000003831006", "bindingdb id": "BDBM50447273", "iupac name": "(2S)-2-[4-[(2S)-4-(6-aminopyridin-3-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol", "smiles": "CC#C[C@H]1CN(CCN1c1ccc(cc1)[C@@](C(F)(F)F)(O)C)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C21H23F3N4O3S\/c1-3-4-17-14-27(32(30,31)18-9-10-19(25)26-13-18)11-12-28(17)16-7-5-15(6-8-16)20(2,29)21(22,23)24\/h5-10,13,17,29H,11-12,14H2,1-2H3,(H2,25,26)\/t17-,20-\/m0\/s1", "inchi-key": "FOKWKBQHMYNDFN-PXNSSMCTSA-N", "molecularformula": "C21H23F3N4O3S", "molecularweight": "468.49", "heavyatoms": "32", "aromaticheavyatoms": "12", "stereocentres": "2", "fractioncsp3": "0.38", "rotatablebonds": "5", "h-bondacceptors": "8", "h-bonddonors": "2", "molarrefractivity": "121.11", "tpsa": "108.1", "ilogp": "2.9", "xlogp3": "2.36", "wlogp": "3.9", "mlogp": "1.63", "silicos-it_logp": "1.53", "consensus_logp": "2.46", "esol_logs": "-4.18", "esol_solubility_mg": "0.031", "esol_solubility_mol": "0.0000662", "esol_class": "Moderately soluble", "ali_logs": "-4.27", "ali_solubility_mg": "0.0251", "ali_solubility_mol": "0.0000536", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.73", "silicos-it_solubility_mg": "0.00866", "silicos-it_solubility_mol": "0.0000185", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.48", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.32", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.057", "SASA": "735.938", "FOSA": "255.94", "FISA": "193.04", "PISA": "194.6", "WPSA": "92.348", "volume": "1313.83", "donorHB": "3", "accptHB": "7", "dip_2_V": "0.037910", "ACxDN_5_SA": "0.0164747", "glob": "0.788286", "QPpolrz": "44.431", "QPlogPC16": "13.329", "QPlogPoct": "23.917", "QPlogPw": "14.125", "QPlogPo_w": "3.533", "QPlogS": "-6.366", "CIQPlogS": "-6.612", "QPlogHERG": "-5.886", "QPPCaco": "146.312", "QPlogBB": "-1.643", "QPPMDCK": "198.608", "QPlogKp": "-3.816", "IP_eV": "9.138", "EA_eV": "0.639", "metab": "4", "QPlogKhsa": "0.465", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "86.385", "SAfluorine": "91.908", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "3.08489E-0" }, { "gkdb_id": "GKRP2-29", "pdb_name": "GKRP2-29", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.009", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "St. Jean, D. J. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016747", "indexval": "1524", "pubchem_id": "66582448", "chembl_id": "CHEMBL3114187", "zinc_id": "ZINC000003831006", "bindingdb id": "BDBM50447271", "iupac name": "(2R)-2-[4-[(2S)-4-(6-aminopyridin-3-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol", "smiles": "CC#C[C@H]1CN(CCN1c1ccc(cc1)[C@](C(F)(F)F)(O)C)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C21H23F3N4O3S\/c1-3-4-17-14-27(32(30,31)18-9-10-19(25)26-13-18)11-12-28(17)16-7-5-15(6-8-16)20(2,29)21(22,23)24\/h5-10,13,17,29H,11-12,14H2,1-2H3,(H2,25,26)\/t17-,20+\/m0\/s1", "inchi-key": "FOKWKBQHMYNDFN-FXAWDEMLSA-N", "molecularformula": "C21H23F3N4O3S", "molecularweight": "468.49", "heavyatoms": "32", "aromaticheavyatoms": "12", "stereocentres": "2", "fractioncsp3": "0.38", "rotatablebonds": "5", "h-bondacceptors": "8", "h-bonddonors": "2", "molarrefractivity": "121.11", "tpsa": "108.1", "ilogp": "2.95", "xlogp3": "2.36", "wlogp": "3.9", "mlogp": "1.63", "silicos-it_logp": "1.53", "consensus_logp": "2.47", "esol_logs": "-4.18", "esol_solubility_mg": "0.031", "esol_solubility_mol": "0.0000662", "esol_class": "Moderately soluble", "ali_logs": "-4.27", "ali_solubility_mg": "0.0251", "ali_solubility_mol": "0.0000536", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.73", "silicos-it_solubility_mg": "0.00866", "silicos-it_solubility_mol": "0.0000185", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.48", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.32", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.215", "SASA": "739.815", "FOSA": "258.21", "FISA": "187.42", "PISA": "198.70", "WPSA": "95.473", "volume": "1317.87", "donorHB": "3", "accptHB": "7", "dip_2_V": "0.029313", "ACxDN_5_SA": "0.0163884", "glob": "0.785763", "QPpolrz": "44.632", "QPlogPC16": "13.346", "QPlogPoct": "23.854", "QPlogPw": "14.125", "QPlogPo_w": "3.611", "QPlogS": "-6.444", "CIQPlogS": "-6.612", "QPlogHERG": "-5.946", "QPPCaco": "165.422", "QPlogBB": "-1.588", "QPPMDCK": "235.908", "QPlogKp": "-3.698", "IP_eV": "9.133", "EA_eV": "0.634", "metab": "4", "QPlogKhsa": "0.473", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "87.797", "SAfluorine": "95.034", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "3.37945E-0" }, { "gkdb_id": "GKRP2-30", "pdb_name": "GKRP2-30", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.056", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "St. Jean, D. J. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016747", "indexval": "1525", "pubchem_id": "89761117", "chembl_id": "", "zinc_id": "ZINC000071769112", "bindingdb id": "", "iupac name": "2-[4-[(2R)-4-(6-aminopyridin-3-yl)sulfonyl-2-but-1-ynylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "CCC#C[C@@H]1CN(CCN1c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C22H22F6N4O3S\/c1-2-3-4-17-14-31(36(34,35)18-9-10-19(29)30-13-18)11-12-32(17)16-7-5-15(6-8-16)20(33,21(23,24)25)22(26,27)28\/h5-10,13,17,33H,2,11-12,14H2,1H3,(H2,29,30)\/t17-\/m1\/s1", "inchi-key": "TYNUBFMBHRHVLS-QGZVFWFLSA-N", "molecularformula": "C22H22F6N4O3S", "molecularweight": "536.49", "heavyatoms": "36", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.41", "rotatablebonds": "6", "h-bondacceptors": "11", "h-bonddonors": "2", "molarrefractivity": "126.11", "tpsa": "108.1", "ilogp": "3.01", "xlogp3": "3.54", "wlogp": "6.09", "mlogp": "2.16", "silicos-it_logp": "2.52", "consensus_logp": "3.46", "esol_logs": "-5.25", "esol_solubility_mg": "0.00304", "esol_solubility_mol": "0.00000566", "esol_class": "Moderately soluble", "ali_logs": "-5.5", "ali_solubility_mg": "0.00171", "ali_solubility_mol": "0.00000319", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.56", "silicos-it_solubility_mg": "0.00148", "silicos-it_solubility_mol": "0.00000275", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.06", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "4.27", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.438", "SASA": "771.296", "FOSA": "222.78", "FISA": "195.35", "PISA": "177.31", "WPSA": "175.83", "volume": "1401.18", "donorHB": "3", "accptHB": "7", "dip_2_V": "0.039483", "ACxDN_5_SA": "0.0157195", "glob": "0.78513", "QPpolrz": "47.12", "QPlogPC16": "13.533", "QPlogPoct": "25.258", "QPlogPw": "13.917", "QPlogPo_w": "4.351", "QPlogS": "-7.161", "CIQPlogS": "-7.975", "QPlogHERG": "-5.854", "QPPCaco": "139.11", "QPlogBB": "-1.54", "QPPMDCK": "539.075", "QPlogKp": "-3.823", "IP_eV": "9.215", "EA_eV": "0.71", "metab": "4", "QPlogKhsa": "0.643", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "77.828", "SAfluorine": "174.199", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "5.5585E-06" }, { "gkdb_id": "GKRP2-31", "pdb_name": "GKRP2-31", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.779", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "St. Jean, D. J. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016747", "indexval": "1526", "pubchem_id": "76328603", "chembl_id": "CHEMBL3114189", "zinc_id": "", "bindingdb id": "BDBM50447278", "iupac name": "2-[4-[4-(6-Aminopyridin-3-yl)sulfonyl-2-(2-cyclopropylethynyl)piperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN([C@@H](C1)C#CC1CC1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C23H22F6N4O3S\/c24-22(25,26)21(34,23(27,28)29)16-4-7-17(8-5-16)33-12-11-32(14-18(33)6-3-15-1-2-15)37(35,36)19-9-10-20(30)31-13-19\/h4-5,7-10,13,15,18,34H,1-2,11-12,14H2,(H2,30,31)\/t18-\/m1\/s1", "inchi-key": "HXRSDQKXOIZPAT-GOSISDBHSA-N", "molecularformula": "C23H22F6N4O3S", "molecularweight": "548.5", "heavyatoms": "37", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.43", "rotatablebonds": "6", "h-bondacceptors": "11", "h-bonddonors": "2", "molarrefractivity": "128.8", "tpsa": "108.1", "ilogp": "2.98", "xlogp3": "3.65", "wlogp": "6.03", "mlogp": "2.36", "silicos-it_logp": "2.55", "consensus_logp": "3.51", "esol_logs": "-5.38", "esol_solubility_mg": "0.00226", "esol_solubility_mol": "0.00000413", "esol_class": "Moderately soluble", "ali_logs": "-5.61", "ali_solubility_mg": "0.00135", "ali_solubility_mol": "0.00000246", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.35", "silicos-it_solubility_mg": "0.00244", "silicos-it_solubility_mol": "0.00000445", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.05", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "4.35", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.552", "SASA": "766.275", "FOSA": "227.18", "FISA": "195.35", "PISA": "171.15", "WPSA": "172.57", "volume": "1423.51", "donorHB": "3", "accptHB": "7", "dip_2_V": "0.040065", "ACxDN_5_SA": "0.0158225", "glob": "0.798646", "QPpolrz": "47.955", "QPlogPC16": "13.654", "QPlogPoct": "25.605", "QPlogPw": "13.861", "QPlogPo_w": "4.482", "QPlogS": "-7.062", "CIQPlogS": "-8.024", "QPlogHERG": "-5.606", "QPPCaco": "139.11", "QPlogBB": "-1.477", "QPPMDCK": "517.363", "QPlogKp": "-3.845", "IP_eV": "9.222", "EA_eV": "0.718", "metab": "4", "QPlogKhsa": "0.713", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "78.592", "SAfluorine": "170.939", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "3", "in56": "18", "noncon": "7", "Jm": "6.79107E-0" }, { "gkdb_id": "GKRP2-32", "pdb_name": "GKRP2-32", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 1.43", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "St. Jean, D. J. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016747", "indexval": "1527", "pubchem_id": "89762043", "chembl_id": "", "zinc_id": "", "bindingdb id": "", "iupac name": "2-[4-[(2R)-4-(6-aminopyridin-3-yl)sulfonyl-2-(3,3-dimethylbut-1-ynyl)piperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN([C@@H](C1)C#CC(C)(C)C)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C24H26F6N4O3S\/c1-21(2,3)11-10-18-15-33(38(36,37)19-8-9-20(31)32-14-19)12-13-34(18)17-6-4-16(5-7-17)22(35,23(25,26)27)24(28,29)30\/h4-9,14,18,35H,12-13,15H2,1-3H3,(H2,31,32)\/t18-\/m1\/s1", "inchi-key": "CMHCVXHGXOKFNA-GOSISDBHSA-N", "molecularformula": "C24H26F6N4O3S", "molecularweight": "564.54", "heavyatoms": "38", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.46", "rotatablebonds": "6", "h-bondacceptors": "11", "h-bonddonors": "2", "molarrefractivity": "135.46", "tpsa": "108.1", "ilogp": "3.32", "xlogp3": "4.41", "wlogp": "6.72", "mlogp": "2.56", "silicos-it_logp": "3.01", "consensus_logp": "4.01", "esol_logs": "-5.96", "esol_solubility_mg": "0.000625", "esol_solubility_mol": "0.00000111", "esol_class": "Moderately soluble", "ali_logs": "-6.4", "ali_solubility_mg": "0.000226", "ali_solubility_mol": "0.0000004", "ali_class": "Poorly soluble", "silicos-it_logsw": "-5.94", "silicos-it_solubility_mg": "0.000644", "silicos-it_solubility_mol": "0.00000114", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.61", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "4.5", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.525", "SASA": "827.656", "FOSA": "286.60", "FISA": "181.55", "PISA": "176.16", "WPSA": "183.33", "volume": "1514.46", "donorHB": "3", "accptHB": "7", "dip_2_V": "0.028110", "ACxDN_5_SA": "0.014649", "glob": "0.770587", "QPpolrz": "51.643", "QPlogPC16": "14.503", "QPlogPoct": "26.617", "QPlogPw": "13.953", "QPlogPo_w": "5.166", "QPlogS": "-8.155", "CIQPlogS": "-8.544", "QPlogHERG": "-6.084", "QPPCaco": "188.039", "QPlogBB": "-1.447", "QPPMDCK": "820.753", "QPlogKp": "-3.573", "IP_eV": "9.156", "EA_eV": "0.647", "metab": "3", "QPlogKhsa": "0.926", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "71.98", "SAfluorine": "182.888", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "1.05603E-0" }, { "gkdb_id": "GKRP2-4", "pdb_name": "GKRP2-4", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.439", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "St. Jean, D. J. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016747", "indexval": "1501", "pubchem_id": "66582461", "chembl_id": "", "zinc_id": "ZINC000112954100", "bindingdb id": "", "iupac name": "(2R)-2-[4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol", "smiles": "FC1(F)CCN(CC1)C[C@H]1CN(CCN1c1ccc(cc1)[C@](C(F)(F)F)(O)C)S(=O)(=O)c1cccs1", "inchi": "InChI=1S\/C23H28F5N3O3S2\/c1-21(32,23(26,27)28)17-4-6-18(7-5-17)31-13-12-30(36(33,34)20-3-2-14-35-20)16-19(31)15-29-10-8-22(24,25)9-11-29\/h2-7,14,19,32H,8-13,15-16H2,1H3\/t19-,21+\/m0\/s1", "inchi-key": "DHWILEOQAVRHSB-PZJWPPBQSA-N", "molecularformula": "C23H28F5N3O3S2", "molecularweight": "553.61", "heavyatoms": "36", "aromaticheavyatoms": "11", "stereocentres": "2", "fractioncsp3": "0.57", "rotatablebonds": "7", "h-bondacceptors": "10", "h-bonddonors": "1", "molarrefractivity": "137.88", "tpsa": "100.7", "ilogp": "3.79", "xlogp3": "4.39", "wlogp": "6.06", "mlogp": "2.5", "silicos-it_logp": "3.81", "consensus_logp": "4.11", "esol_logs": "-5.8", "esol_solubility_mg": "0.000873", "esol_solubility_mol": "0.00000158", "esol_class": "Moderately soluble", "ali_logs": "-6.22", "ali_solubility_mg": "0.000332", "ali_solubility_mol": "0.0000006", "ali_class": "Poorly soluble", "silicos-it_logsw": "-5.84", "silicos-it_solubility_mg": "0.000798", "silicos-it_solubility_mol": "0.00000144", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.56", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.53", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "1", "dipole": "3.412", "SASA": "739.586", "FOSA": "258.55", "FISA": "103.58", "PISA": "192.28", "WPSA": "185.15", "volume": "1440.77", "donorHB": "1", "accptHB": "7.5", "dip_2_V": "0.008080", "ACxDN_5_SA": "0.0101408", "glob": "0.834142", "QPpolrz": "49.489", "QPlogPC16": "13.169", "QPlogPoct": "22.91", "QPlogPw": "11.105", "QPlogPo_w": "4.88", "QPlogS": "-5.528", "CIQPlogS": "-7.225", "QPlogHERG": "-5.859", "QPPCaco": "257.334", "QPlogBB": "0.062", "QPPMDCK": "1304.14", "QPlogKp": "-4.238", "IP_eV": "9.75", "EA_eV": "1.297", "metab": "3", "QPlogKhsa": "0.795", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "85.702", "SAfluorine": "145.533", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "23", "noncon": "9", "Jm": "9.4893E-05" }, { "gkdb_id": "GKRP2-5", "pdb_name": "GKRP2-5", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.343", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "St. Jean, D. J. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016747", "indexval": "1502", "pubchem_id": "56932374", "chembl_id": "", "zinc_id": "ZINC000103261599", "bindingdb id": "", "iupac name": "(2R)-2-[4-[(2S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol", "smiles": "O=S1(=O)CCN(CC1)C[C@H]1CN(CCN1c1ccc(cc1)[C@](C(F)(F)F)(O)C)S(=O)(=O)c1cccs1", "inchi": "InChI=1S\/C22H28F3N3O5S3\/c1-21(29,22(23,24)25)17-4-6-18(7-5-17)28-9-8-27(36(32,33)20-3-2-12-34-20)16-19(28)15-26-10-13-35(30,31)14-11-26\/h2-7,12,19,29H,8-11,13-16H2,1H3\/t19-,21+\/m0\/s1", "inchi-key": "IAEOBDLQHSKOCI-PZJWPPBQSA-N", "molecularformula": "C22H28F3N3O5S3", "molecularweight": "567.67", "heavyatoms": "36", "aromaticheavyatoms": "11", "stereocentres": "2", "fractioncsp3": "0.55", "rotatablebonds": "7", "h-bondacceptors": "10", "h-bonddonors": "1", "molarrefractivity": "141.9", "tpsa": "143.2", "ilogp": "2.73", "xlogp3": "2.38", "wlogp": "4.3", "mlogp": "1.16", "silicos-it_logp": "2.06", "consensus_logp": "2.53", "esol_logs": "-4.62", "esol_solubility_mg": "0.0135", "esol_solubility_mol": "0.0000238", "esol_class": "Moderately soluble", "ali_logs": "-5.03", "ali_solubility_mg": "0.00531", "ali_solubility_mol": "0.00000936", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.92", "silicos-it_solubility_mg": "0.00678", "silicos-it_solubility_mol": "0.0000119", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.07", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "4.62", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "7.991", "SASA": "758.324", "FOSA": "265.83", "FISA": "179.84", "PISA": "172.20", "WPSA": "140.44", "volume": "1447.47", "donorHB": "1", "accptHB": "11.5", "dip_2_V": "0.044117", "ACxDN_5_SA": "0.015165", "glob": "0.816052", "QPpolrz": "49.566", "QPlogPC16": "14.047", "QPlogPoct": "25.636", "QPlogPw": "15.456", "QPlogPo_w": "2.476", "QPlogS": "-4.096", "CIQPlogS": "-5.833", "QPlogHERG": "-6.056", "QPPCaco": "48.676", "QPlogBB": "-0.855", "QPPMDCK": "122.66", "QPlogKp": "-5.714", "IP_eV": "9.852", "EA_eV": "1.285", "metab": "3", "QPlogKhsa": "-0.038", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "58.687", "SAfluorine": "95.008", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "23", "noncon": "9", "Jm": "8.78793E-0" }, { "gkdb_id": "GKRP2-6", "pdb_name": "GKRP2-6", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.09", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "St. Jean, D. J. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016747", "indexval": "1503", "pubchem_id": "66586173", "chembl_id": "", "zinc_id": "ZINC000103261602", "bindingdb id": "", "iupac name": "(2R)-1,1,1-trifluoro-2-[4-[(2S)-2-[[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol", "smiles": "C[C@@H]1CS(=O)(=O)CCN1C[C@H]1CN(CCN1c1ccc(cc1)[C@](C(F)(F)F)(O)C)S(=O)(=O)c1cccs1", "inchi": "InChI=1S\/C23H30F3N3O5S3\/c1-17-16-36(31,32)13-11-27(17)14-20-15-28(37(33,34)21-4-3-12-35-21)9-10-29(20)19-7-5-18(6-8-19)22(2,30)23(24,25)26\/h3-8,12,17,20,30H,9-11,13-16H2,1-2H3\/t17-,20+,22-\/m1\/s1", "inchi-key": "KBCPDVCXFUERND-PIPMEXSNSA-N", "molecularformula": "C23H30F3N3O5S3", "molecularweight": "581.69", "heavyatoms": "37", "aromaticheavyatoms": "11", "stereocentres": "3", "fractioncsp3": "0.57", "rotatablebonds": "7", "h-bondacceptors": "10", "h-bonddonors": "1", "molarrefractivity": "146.71", "tpsa": "143.2", "ilogp": "2.95", "xlogp3": "2.81", "wlogp": "4.69", "mlogp": "1.37", "silicos-it_logp": "2.18", "consensus_logp": "2.8", "esol_logs": "-4.97", "esol_solubility_mg": "0.00616", "esol_solubility_mol": "0.0000106", "esol_class": "Moderately soluble", "ali_logs": "-5.47", "ali_solubility_mg": "0.00195", "ali_solubility_mol": "0.00000335", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.06", "silicos-it_solubility_mg": "0.00505", "silicos-it_solubility_mol": "0.00000869", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.85", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "4.96", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "3.625", "SASA": "751.815", "FOSA": "265.96", "FISA": "174.45", "PISA": "193.26", "WPSA": "118.13", "volume": "1488.33", "donorHB": "1", "accptHB": "11.5", "dip_2_V": "0.008829", "ACxDN_5_SA": "0.0152963", "glob": "0.838534", "QPpolrz": "51.402", "QPlogPC16": "14.298", "QPlogPoct": "25.812", "QPlogPw": "15.539", "QPlogPo_w": "2.726", "QPlogS": "-3.889", "CIQPlogS": "-6.118", "QPlogHERG": "-5.793", "QPPCaco": "54.76", "QPlogBB": "-0.764", "QPPMDCK": "105.146", "QPlogKp": "-5.54", "IP_eV": "9.974", "EA_eV": "1.454", "metab": "3", "QPlogKhsa": "0.086", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "61.062", "SAfluorine": "94.132", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "23", "noncon": "9", "Jm": "0.00021654" }, { "gkdb_id": "GKRP2-7", "pdb_name": "GKRP2-7", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.524", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "St. Jean, D. J. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016747", "indexval": "1504", "pubchem_id": "66582839", "chembl_id": "", "zinc_id": "ZINC000103261608", "bindingdb id": "", "iupac name": "(2R)-1,1,1-trifluoro-2-[4-[(2S)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol", "smiles": "FC([C@@](c1ccc(cc1)N1CCN(C[C@@H]1CN1CC2(C1)COC2)S(=O)(=O)c1cccs1)(O)C)(F)F", "inchi": "InChI=1S\/C23H28F3N3O4S2\/c1-21(30,23(24,25)26)17-4-6-18(7-5-17)29-9-8-28(35(31,32)20-3-2-10-34-20)12-19(29)11-27-13-22(14-27)15-33-16-22\/h2-7,10,19,30H,8-9,11-16H2,1H3\/t19-,21+\/m0\/s1", "inchi-key": "HLKDUJBSZHOVJV-PZJWPPBQSA-N", "molecularformula": "C23H28F3N3O4S2", "molecularweight": "531.61", "heavyatoms": "35", "aromaticheavyatoms": "11", "stereocentres": "2", "fractioncsp3": "0.57", "rotatablebonds": "7", "h-bondacceptors": "9", "h-bonddonors": "1", "molarrefractivity": "136.45", "tpsa": "109.9", "ilogp": "3.51", "xlogp3": "2.75", "wlogp": "3.82", "mlogp": "1.5", "silicos-it_logp": "2.97", "consensus_logp": "2.91", "esol_logs": "-4.64", "esol_solubility_mg": "0.0122", "esol_solubility_mol": "0.000023", "esol_class": "Moderately soluble", "ali_logs": "-4.71", "ali_solubility_mg": "0.0103", "ali_solubility_mol": "0.0000193", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.04", "silicos-it_solubility_mg": "0.00481", "silicos-it_solubility_mol": "0.00000906", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.59", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "4.94", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "8.485", "SASA": "758.018", "FOSA": "313.23", "FISA": "111.79", "PISA": "202.15", "WPSA": "130.84", "volume": "1421.41", "donorHB": "1", "accptHB": "7.5", "dip_2_V": "0.050648", "ACxDN_5_SA": "0.0098942", "glob": "0.806552", "QPpolrz": "48.809", "QPlogPC16": "13.512", "QPlogPoct": "22.909", "QPlogPw": "11.253", "QPlogPo_w": "5.017", "QPlogS": "-6.836", "CIQPlogS": "-7.46", "QPlogHERG": "-5.626", "QPPCaco": "862.464", "QPlogBB": "-0.623", "QPPMDCK": "2196.06", "QPlogKp": "-2.292", "IP_eV": "9.586", "EA_eV": "1.262", "metab": "2", "QPlogKhsa": "0.728", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "82.949", "SAfluorine": "95.008", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "7", "in56": "17", "noncon": "9", "Jm": "0.00039651" }, { "gkdb_id": "GKRP2-8", "pdb_name": "GKRP2-8", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.002", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "St. Jean, D. J. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm4016747", "indexval": "1505", "pubchem_id": "76317706", "chembl_id": "CHEMBL3113985", "zinc_id": "ZINC000103261612", "bindingdb id": "BDBM50447276", "iupac name": "1,1,1-trifluoro-2-[4-[(2S)-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol", "smiles": "FC([C@@](c1ccc(cc1)N1CCN(C[C@@H]1CN1[C@@H]2COC[C@H]1CC2)S(=O)(=O)c1cccs1)(O)C)(F)F", "inchi": "InChI=1S\/C24H30F3N3O4S2\/c1-23(31,24(25,26)27)17-4-6-18(7-5-17)29-11-10-28(36(32,33)22-3-2-12-35-22)13-21(29)14-30-19-8-9-20(30)16-34-15-19\/h2-7,12,19-21,31H,8-11,13-16H2,1H3\/t19-,20+,21-,23-\/m1\/s1", "inchi-key": "ZZNLIFRVTDBYJU-ADYITMSISA-N", "molecularformula": "C24H30F3N3O4S2", "molecularweight": "545.64", "heavyatoms": "36", "aromaticheavyatoms": "11", "stereocentres": "4", "fractioncsp3": "0.58", "rotatablebonds": "7", "h-bondacceptors": "9", "h-bonddonors": "1", "molarrefractivity": "141.52", "tpsa": "109.9", "ilogp": "4.02", "xlogp3": "3.48", "wlogp": "4.35", "mlogp": "1.7", "silicos-it_logp": "2.8", "consensus_logp": "3.27", "esol_logs": "-5.18", "esol_solubility_mg": "0.00361", "esol_solubility_mol": "0.00000662", "esol_class": "Moderately soluble", "ali_logs": "-5.47", "ali_solubility_mg": "0.00184", "ali_solubility_mol": "0.00000338", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.86", "silicos-it_solubility_mg": "0.00762", "silicos-it_solubility_mol": "0.000014", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.16", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "5.7", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "1", "dipole": "4.769", "SASA": "730.861", "FOSA": "317.68", "FISA": "101.02", "PISA": "188.46", "WPSA": "123.69", "volume": "1435.04", "donorHB": "1", "accptHB": "9.2", "dip_2_V": "0.015849", "ACxDN_5_SA": "0.0125879", "glob": "0.841861", "QPpolrz": "49.224", "QPlogPC16": "13.426", "QPlogPoct": "23.548", "QPlogPw": "12.693", "QPlogPo_w": "3.902", "QPlogS": "-4.449", "CIQPlogS": "-6.403", "QPlogHERG": "-5.716", "QPPCaco": "272.142", "QPlogBB": "-0.046", "QPPMDCK": "638.115", "QPlogKp": "-4.204", "IP_eV": "9.654", "EA_eV": "1.127", "metab": "4", "QPlogKhsa": "0.429", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "80.411", "SAfluorine": "86.295", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "25", "noncon": "10", "Jm": "0.00121182" }, { "gkdb_id": "GKRP2-9", "pdb_name": "GKRP2-9", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.044", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "St. Jean, D. J. et al. Small molecule disruptors of the Glucokinase-Glucokinase regulatory protein interaction: 2. Leveraging structure-based drug design to identify analogues with improved pharmacokinetic profiles. J. Med. Chem. 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(2014)", "doi": "doi:10.1021\/jm5000497", "indexval": "1536", "pubchem_id": "90655468", "chembl_id": "CHEMBL3238298", "zinc_id": "ZINC000003831006", "bindingdb id": "BDBM50009097", "iupac name": "4-[(2S)-4-(6-aminopyridin-3-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]-N-phenylbenzenesulfonamide", "smiles": "CC#C[C@H]1CN(CCN1c1ccc(cc1)S(=O)(=O)Nc1ccccc1)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C24H25N5O4S2\/c1-2-6-21-18-28(35(32,33)23-13-14-24(25)26-17-23)15-16-29(21)20-9-11-22(12-10-20)34(30,31)27-19-7-4-3-5-8-19\/h3-5,7-14,17,21,27H,15-16,18H2,1H3,(H2,25,26)\/t21-\/m0\/s1", "inchi-key": "YVEKHWIBGXZBGG-NRFANRHFSA-N", "molecularformula": "C24H25N5O4S2", "molecularweight": "511.62", "heavyatoms": "35", "aromaticheavyatoms": "18", "stereocentres": "1", "fractioncsp3": "0.21", "rotatablebonds": "6", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "142.41", "tpsa": "142.4", "ilogp": "2.79", "xlogp3": "2.43", "wlogp": "3.66", "mlogp": "1.38", "silicos-it_logp": "0.21", "consensus_logp": "2.09", "esol_logs": "-4.53", "esol_solubility_mg": "0.0152", "esol_solubility_mol": "0.0000297", "esol_class": "Moderately soluble", "ali_logs": "-5.06", "ali_solubility_mg": "0.00441", "ali_solubility_mol": "0.00000862", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.43", "silicos-it_solubility_mg": "0.000189", "silicos-it_solubility_mol": "0.00000037", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.7", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.45", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "3.772", "SASA": "836.348", "FOSA": "190.18", "FISA": "230.48", "PISA": "414.26", "WPSA": "1.413", "volume": "1497.32", "donorHB": "3", "accptHB": "11.5", "dip_2_V": "0.009504", "ACxDN_5_SA": "0.0238161", "glob": "0.756813", "QPpolrz": "53.231", "QPlogPC16": "17.663", "QPlogPoct": "28.992", "QPlogPw": "20.295", "QPlogPo_w": "2.515", "QPlogS": "-6.087", "CIQPlogS": "-6.12", "QPlogHERG": "-7.443", "QPPCaco": "64.595", "QPlogBB": "-2.538", "QPPMDCK": "26.065", "QPlogKp": "-3.636", "IP_eV": "8.994", "EA_eV": "0.922", "metab": "4", "QPlogKhsa": "0.07", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "61.113", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "24", "noncon": "4", "Jm": "9.68163E-0" }, { "gkdb_id": "GKRP3-19", "pdb_name": "GKRP3-19", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.266", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Nishimura, N. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N\u2032-arylpiperazine series. J. Med. Chem. 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(2014)", "doi": "doi:10.1021\/jm5000497", "indexval": "1539", "pubchem_id": "90043783", "chembl_id": "CHEMBL3238296", "zinc_id": "ZINC000003831006", "bindingdb id": "BDBM50009100", "iupac name": "4-[(2S)-4-(6-aminopyridin-3-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]-N-propan-2-ylbenzenesulfonamide", "smiles": "CC#C[C@H]1CN(CCN1c1ccc(cc1)S(=O)(=O)NC(C)C)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C21H27N5O4S2\/c1-4-5-18-15-25(32(29,30)20-10-11-21(22)23-14-20)12-13-26(18)17-6-8-19(9-7-17)31(27,28)24-16(2)3\/h6-11,14,16,18,24H,12-13,15H2,1-3H3,(H2,22,23)\/t18-\/m0\/s1", "inchi-key": "ZCVWOQXWVVWZCA-SFHVURJKSA-N", "molecularformula": "C21H27N5O4S2", "molecularweight": "477.6", "heavyatoms": "32", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.38", "rotatablebonds": "6", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "130.8", "tpsa": "142.4", "ilogp": "2.41", "xlogp3": "1.67", "wlogp": "2.74", "mlogp": "0.67", "silicos-it_logp": "-0.2", "consensus_logp": "1.46", "esol_logs": "-3.73", "esol_solubility_mg": "0.088", "esol_solubility_mol": "0.000184", "esol_class": "Soluble", "ali_logs": "-4.28", "ali_solubility_mg": "0.0253", "ali_solubility_mol": "0.000053", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.78", "silicos-it_solubility_mg": "0.008", "silicos-it_solubility_mol": "0.0000167", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.03", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.36", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.691", "SASA": "731.868", "FOSA": "277.46", "FISA": "257.29", "PISA": "194.29", "WPSA": "2.811", "volume": "1370.34", "donorHB": "3", "accptHB": "11.5", "dip_2_V": "0.055126", "ACxDN_5_SA": "0.0272161", "glob": "0.815238", "QPpolrz": "46.048", "QPlogPC16": "14.83", "QPlogPoct": "27.131", "QPlogPw": "18.73", "QPlogPo_w": "1.4", "QPlogS": "-4.453", "CIQPlogS": "-5.106", "QPlogHERG": "-5.448", "QPPCaco": "35.971", "QPlogBB": "-2.432", "QPPMDCK": "14.09", "QPlogKp": "-4.905", "IP_eV": "9.305", "EA_eV": "0.885", "metab": "3", "QPlogKhsa": "-0.151", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "62.99", "SAfluorine": "0", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "4", "Jm": "0.00020942" }, { "gkdb_id": "GKRP3-22", "pdb_name": "GKRP3-22", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.045", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Nishimura, N. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N\u2032-arylpiperazine series. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5000497", "indexval": "1540", "pubchem_id": "90065460", "chembl_id": "CHEMBL3238302", "zinc_id": "ZINC000003831006", "bindingdb id": "BDBM50009103", "iupac name": "5-[(3S)-3-prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazin-1-yl]sulfonylpyridin-2-amine", "smiles": "CC#C[C@H]1CN(CCN1c1ccc(cc1)[S@](=O)(=N)C(F)(F)F)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C19H20F3N5O3S2\/c1-2-3-15-13-26(32(29,30)17-8-9-18(23)25-12-17)10-11-27(15)14-4-6-16(7-5-14)31(24,28)19(20,21)22\/h4-9,12,15,24H,10-11,13H2,1H3,(H2,23,25)\/t15-,31+\/m0\/s1", "inchi-key": "ULWPZVFGWXVNBJ-PBNKOMEISA-N", "molecularformula": "C19H20F3N5O3S2", "molecularweight": "487.52", "heavyatoms": "32", "aromaticheavyatoms": "12", "stereocentres": "2", "fractioncsp3": "0.32", "rotatablebonds": "5", "h-bondacceptors": "9", "h-bonddonors": "2", "molarrefractivity": "121.28", "tpsa": "137.2", "ilogp": "2.62", "xlogp3": "3.64", "wlogp": "5.03", "mlogp": "1.34", "silicos-it_logp": "0.95", "consensus_logp": "2.71", "esol_logs": "-5.1", "esol_solubility_mg": "0.00384", "esol_solubility_mol": "0.00000788", "esol_class": "Moderately soluble", "ali_logs": "-6.21", "ali_solubility_mg": "0.000301", "ali_solubility_mol": "0.000000617", "ali_class": "Poorly soluble", "silicos-it_logsw": "-4.92", "silicos-it_solubility_mg": "0.00585", "silicos-it_solubility_mol": "0.000012", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.69", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "4.54", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.435", "SASA": "744.857", "FOSA": "191.05", "FISA": "240.77", "PISA": "208.65", "WPSA": "104.37", "volume": "1321.34", "donorHB": "3", "accptHB": "12.5", "dip_2_V": "0.067377", "ACxDN_5_SA": "0.0290668", "glob": "0.781812", "QPpolrz": "44.866", "QPlogPC16": "13.788", "QPlogPoct": "27.734", "QPlogPw": "22.488", "QPlogPo_w": "1.194", "QPlogS": "-3.666", "CIQPlogS": "-4.92", "QPlogHERG": "-6.058", "QPPCaco": "2.054", "QPlogBB": "-2.168", "QPPMDCK": "74.916", "QPlogKp": "-4.646", "IP_eV": "9.275", "EA_eV": "1.577", "metab": "4", "QPlogKhsa": "-0.438", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "39.53", "SAfluorine": "103.583", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "0.00237614" }, { "gkdb_id": "GKRP3-23", "pdb_name": "GKRP3-23", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.182", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Nishimura, N. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N\u2032-arylpiperazine series. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5000497", "indexval": "1541", "pubchem_id": "90065461", "chembl_id": "CHEMBL3238303", "zinc_id": "ZINC000003831006", "bindingdb id": "BDBM50009104", "iupac name": "5-[(3S)-3-prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazin-1-yl]sulfonylpyridin-2-amine", "smiles": "CC#C[C@H]1CN(CCN1c1ccc(cc1)[S@@](=O)(=N)C(F)(F)F)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C19H20F3N5O3S2\/c1-2-3-15-13-26(32(29,30)17-8-9-18(23)25-12-17)10-11-27(15)14-4-6-16(7-5-14)31(24,28)19(20,21)22\/h4-9,12,15,24H,10-11,13H2,1H3,(H2,23,25)\/t15-,31-\/m0\/s1", "inchi-key": "ULWPZVFGWXVNBJ-IWAYBZMOSA-N", "molecularformula": "C19H20F3N5O3S2", "molecularweight": "487.52", "heavyatoms": "32", "aromaticheavyatoms": "12", "stereocentres": "2", "fractioncsp3": "0.32", "rotatablebonds": "5", "h-bondacceptors": "9", "h-bonddonors": "2", "molarrefractivity": "121.28", "tpsa": "137.2", "ilogp": "2.25", "xlogp3": "3.64", "wlogp": "5.03", "mlogp": "1.34", "silicos-it_logp": "0.95", "consensus_logp": "2.64", "esol_logs": "-5.1", "esol_solubility_mg": "0.00384", "esol_solubility_mol": "0.00000788", "esol_class": "Moderately soluble", "ali_logs": "-6.21", "ali_solubility_mg": "0.000301", "ali_solubility_mol": "0.000000617", "ali_class": "Poorly soluble", "silicos-it_logsw": "-4.92", "silicos-it_solubility_mg": "0.00585", "silicos-it_solubility_mol": "0.000012", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.69", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "4.54", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.013", "SASA": "744.229", "FOSA": "193.74", "FISA": "233.96", "PISA": "212.88", "WPSA": "103.63", "volume": "1329.9", "donorHB": "3", "accptHB": "12.5", "dip_2_V": "0.048278", "ACxDN_5_SA": "0.0290913", "glob": "0.785846", "QPpolrz": "45.249", "QPlogPC16": "13.838", "QPlogPoct": "27.597", "QPlogPw": "22.469", "QPlogPo_w": "1.3", "QPlogS": "-3.653", "CIQPlogS": "-4.92", "QPlogHERG": "-6.012", "QPPCaco": "2.383", "QPlogBB": "-2.07", "QPPMDCK": "87.163", "QPlogKp": "-4.506", "IP_eV": "9.243", "EA_eV": "1.696", "metab": "4", "QPlogKhsa": "-0.412", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "41.308", "SAfluorine": "102.919", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "0.00338070" }, { "gkdb_id": "GKRP3-24", "pdb_name": "GKRP3-24", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.017", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "PDB ID: 4OHO", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Nishimura, N. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N\u2032-arylpiperazine series. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5000497", "indexval": "1542", "pubchem_id": "90065460", "chembl_id": "CHEMBL3238302", "zinc_id": "ZINC000003831006", "bindingdb id": "BDBM50009103", "iupac name": "5-[(3S)-3-prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazin-1-yl]sulfonylpyridin-2-amine", "smiles": "CC#C[C@H]1CN(CCN1c1ccc(cc1)[S@](=O)(=N)C(F)(F)F)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C19H20F3N5O3S2\/c1-2-3-15-13-26(32(29,30)17-8-9-18(23)25-12-17)10-11-27(15)14-4-6-16(7-5-14)31(24,28)19(20,21)22\/h4-9,12,15,24H,10-11,13H2,1H3,(H2,23,25)\/t15-,31+\/m0\/s1", "inchi-key": "ULWPZVFGWXVNBJ-PBNKOMEISA-N", "molecularformula": "C19H20F3N5O3S2", "molecularweight": "487.52", "heavyatoms": "32", "aromaticheavyatoms": "12", "stereocentres": "2", "fractioncsp3": "0.32", "rotatablebonds": "5", "h-bondacceptors": "9", "h-bonddonors": "2", "molarrefractivity": "121.28", "tpsa": "137.2", "ilogp": "2.62", "xlogp3": "3.64", "wlogp": "5.03", "mlogp": "1.34", "silicos-it_logp": "0.95", "consensus_logp": "2.71", "esol_logs": "-5.1", "esol_solubility_mg": "0.00384", "esol_solubility_mol": "0.00000788", "esol_class": "Moderately soluble", "ali_logs": "-6.21", "ali_solubility_mg": "0.000301", "ali_solubility_mol": "0.000000617", "ali_class": "Poorly soluble", "silicos-it_logsw": "-4.92", "silicos-it_solubility_mg": "0.00585", "silicos-it_solubility_mol": "0.000012", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.69", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "4.54", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.435", "SASA": "744.857", "FOSA": "191.05", "FISA": "240.77", "PISA": "208.65", "WPSA": "104.37", "volume": "1321.34", "donorHB": "3", "accptHB": "12.5", "dip_2_V": "0.067377", "ACxDN_5_SA": "0.0290668", "glob": "0.781812", "QPpolrz": "44.866", "QPlogPC16": "13.788", "QPlogPoct": "27.734", "QPlogPw": "22.488", "QPlogPo_w": "1.194", "QPlogS": "-3.666", "CIQPlogS": "-4.92", "QPlogHERG": "-6.058", "QPPCaco": "2.054", "QPlogBB": "-2.168", "QPPMDCK": "74.916", "QPlogKp": "-4.646", "IP_eV": "9.275", "EA_eV": "1.577", "metab": "4", "QPlogKhsa": "-0.438", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "39.53", "SAfluorine": "103.583", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "0.00237614" }, { "gkdb_id": "GKRP3-25", "pdb_name": "GKRP3-25", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.069", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Nishimura, N. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N\u2032-arylpiperazine series. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5000497", "indexval": "1543", "pubchem_id": "90655470", "chembl_id": "CHEMBL3238305", "zinc_id": "ZINC000003831006", "bindingdb id": "BDBM50009105", "iupac name": "2-[5-[(2S)-4-(6-aminopyridin-3-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]pyridin-2-yl]-1,1,1-trifluoropropan-2-ol", "smiles": "CC#C[C@H]1CN(CCN1c1ccc(nc1)[C@](C(F)(F)F)(O)C)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C20H22F3N5O3S\/c1-3-4-15-13-27(32(30,31)16-6-8-18(24)26-12-16)9-10-28(15)14-5-7-17(25-11-14)19(2,29)20(21,22)23\/h5-8,11-12,15,29H,9-10,13H2,1-2H3,(H2,24,26)\/t15-,19+\/m0\/s1", "inchi-key": "RXLXBIHPMQBGOC-HNAYVOBHSA-N", "molecularformula": "C20H22F3N5O3S", "molecularweight": "469.48", "heavyatoms": "32", "aromaticheavyatoms": "12", "stereocentres": "2", "fractioncsp3": "0.4", "rotatablebonds": "5", "h-bondacceptors": "9", "h-bonddonors": "2", "molarrefractivity": "118.9", "tpsa": "121.0", "ilogp": "2.85", "xlogp3": "1.32", "wlogp": "3.29", "mlogp": "0.63", "silicos-it_logp": "0.97", "consensus_logp": "1.81", "esol_logs": "-3.53", "esol_solubility_mg": "0.139", "esol_solubility_mol": "0.000295", "esol_class": "Soluble", "ali_logs": "-3.46", "ali_solubility_mg": "0.162", "ali_solubility_mol": "0.000345", "ali_class": "Soluble", "silicos-it_logsw": "-4.36", "silicos-it_solubility_mg": "0.0205", "silicos-it_solubility_mol": "0.0000437", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "No", "log _kp": "-8.23", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.45", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.444", "SASA": "745.546", "FOSA": "263.74", "FISA": "191.74", "PISA": "192.53", "WPSA": "97.52", "volume": "1321.04", "donorHB": "3", "accptHB": "8", "dip_2_V": "0.053974", "ACxDN_5_SA": "0.0185856", "glob": "0.780974", "QPpolrz": "44.7", "QPlogPC16": "13.369", "QPlogPoct": "24.755", "QPlogPw": "15.112", "QPlogPo_w": "3.213", "QPlogS": "-6.258", "CIQPlogS": "-6.258", "QPlogHERG": "-5.994", "QPPCaco": "150.506", "QPlogBB": "-1.655", "QPPMDCK": "218.573", "QPlogKp": "-3.799", "IP_eV": "9.182", "EA_eV": "0.676", "metab": "5", "QPlogKhsa": "0.31", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "84.731", "SAfluorine": "97.072", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "4.1181E-05" }, { "gkdb_id": "GKRP3-26", "pdb_name": "GKRP3-26", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.01", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Nishimura, N. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N\u2032-arylpiperazine series. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5000497", "indexval": "1544", "pubchem_id": "71715584", "chembl_id": "CHEMBL3238309", "zinc_id": "ZINC000003831006", "bindingdb id": "BDBM50009107", "iupac name": "2-[6-[(2S)-4-(6-aminopyridin-3-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "CC#C[C@H]1CN(CCN1c1ccc(cn1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C20H19F6N5O3S\/c1-2-3-14-12-30(35(33,34)15-5-6-16(27)28-11-15)8-9-31(14)17-7-4-13(10-29-17)18(32,19(21,22)23)20(24,25)26\/h4-7,10-11,14,32H,8-9,12H2,1H3,(H2,27,28)\/t14-\/m0\/s1", "inchi-key": "KAPNISKEKWJROJ-AWEZNQCLSA-N", "molecularformula": "C20H19F6N5O3S", "molecularweight": "523.45", "heavyatoms": "35", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.4", "rotatablebonds": "6", "h-bondacceptors": "12", "h-bonddonors": "2", "molarrefractivity": "119.09", "tpsa": "121.0", "ilogp": "2.57", "xlogp3": "2.37", "wlogp": "5.09", "mlogp": "1.36", "silicos-it_logp": "1.57", "consensus_logp": "2.59", "esol_logs": "-4.44", "esol_solubility_mg": "0.0192", "esol_solubility_mol": "0.0000366", "esol_class": "Moderately soluble", "ali_logs": "-4.55", "ali_solubility_mg": "0.0147", "ali_solubility_mol": "0.000028", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.8", "silicos-it_solubility_mg": "0.00833", "silicos-it_solubility_mol": "0.0000159", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.81", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.22", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.005", "SASA": "742.646", "FOSA": "193.38", "FISA": "199.88", "PISA": "176.41", "WPSA": "172.96", "volume": "1339.37", "donorHB": "3", "accptHB": "7.5", "dip_2_V": "0.060543", "ACxDN_5_SA": "0.017492", "glob": "0.791255", "QPpolrz": "45.28", "QPlogPC16": "12.956", "QPlogPoct": "25.221", "QPlogPw": "14.584", "QPlogPo_w": "3.74", "QPlogS": "-6.684", "CIQPlogS": "-7.521", "QPlogHERG": "-5.751", "QPPCaco": "126.02", "QPlogBB": "-1.502", "QPPMDCK": "467.235", "QPlogKp": "-4.006", "IP_eV": "9.162", "EA_eV": "0.824", "metab": "5", "QPlogKhsa": "0.449", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "73.479", "SAfluorine": "172.517", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "1.06882E-0" }, { "gkdb_id": "GKRP3-27", "pdb_name": "GKRP3-27", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.068", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Nishimura, N. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N\u2032-arylpiperazine series. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5000497", "indexval": "1545", "pubchem_id": "73332275", "chembl_id": "CHEMBL3238311", "zinc_id": "ZINC000003831006", "bindingdb id": "BDBM50009108", "iupac name": "6-[(2S)-4-(6-aminopyridin-3-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]-N-methylpyridine-3-sulfonamide", "smiles": "CC#C[C@H]1CN(CCN1c1ccc(cn1)S(=O)(=O)NC)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C18H22N6O4S2\/c1-3-4-14-13-23(30(27,28)16-5-7-17(19)21-12-16)9-10-24(14)18-8-6-15(11-22-18)29(25,26)20-2\/h5-8,11-12,14,20H,9-10,13H2,1-2H3,(H2,19,21)\/t14-\/m0\/s1", "inchi-key": "ZWKCFTBKSMKIRV-AWEZNQCLSA-N", "molecularformula": "C18H22N6O4S2", "molecularweight": "450.54", "heavyatoms": "30", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.33", "rotatablebonds": "5", "h-bondacceptors": "8", "h-bonddonors": "2", "molarrefractivity": "118.98", "tpsa": "155.3", "ilogp": "1.63", "xlogp3": "0.14", "wlogp": "1.36", "mlogp": "-0.37", "silicos-it_logp": "-1.37", "consensus_logp": "0.28", "esol_logs": "-2.69", "esol_solubility_mg": "0.925", "esol_solubility_mol": "0.00205", "esol_class": "Soluble", "ali_logs": "-2.96", "ali_solubility_mg": "0.495", "ali_solubility_mol": "0.0011", "ali_class": "Soluble", "silicos-it_logsw": "-4", "silicos-it_solubility_mg": "0.0455", "silicos-it_solubility_mol": "0.000101", "silicos-it_class": "Soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-8.95", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.28", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "11.033", "SASA": "718.636", "FOSA": "250.29", "FISA": "265.38", "PISA": "200.17", "WPSA": "2.78", "volume": "1294.80", "donorHB": "3", "accptHB": "12", "dip_2_V": "0.094011", "ACxDN_5_SA": "0.0289223", "glob": "0.799451", "QPpolrz": "43.723", "QPlogPC16": "14.275", "QPlogPoct": "27.106", "QPlogPw": "19.507", "QPlogPo_w": "0.69", "QPlogS": "-4.274", "CIQPlogS": "-4.408", "QPlogHERG": "-5.732", "QPPCaco": "30.148", "QPlogBB": "-2.56", "QPPMDCK": "11.637", "QPlogKp": "-5.129", "IP_eV": "9.175", "EA_eV": "1.097", "metab": "4", "QPlogKhsa": "-0.388", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "57.461", "SAfluorine": "0", "SAamideO": "0", "NandO": "10", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "4", "Jm": "0.00017809" }, { "gkdb_id": "GKRP3-28", "pdb_name": "GKRP3-28", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.018", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. 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(USA)", "primaryreference": "Nishimura, N. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N\u2032-arylpiperazine series. J. Med. Chem. 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(2014)", "doi": "doi:10.1021\/jm5000497", "indexval": "1553", "pubchem_id": "89761004", "chembl_id": "CHEMBL3237981", "zinc_id": "ZINC000003831006", "bindingdb id": "BDBM50009116", "iupac name": "(2R)-2-[4-[(2S)-4-(6-aminopyridin-3-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-3,3,3-trifluoropropane-1,2-diol", "smiles": "CC#C[C@H]1CN(CCN1c1ccc(cc1)[C@](C(F)(F)F)(CO)O)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C21H23F3N4O4S\/c1-2-3-17-13-27(33(31,32)18-8-9-19(25)26-12-18)10-11-28(17)16-6-4-15(5-7-16)20(30,14-29)21(22,23)24\/h4-9,12,17,29-30H,10-11,13-14H2,1H3,(H2,25,26)\/t17-,20-\/m0\/s1", "inchi-key": "HZYIALCWDCIMRP-PXNSSMCTSA-N", "molecularformula": "C21H23F3N4O4S", "molecularweight": "484.49", "heavyatoms": "33", "aromaticheavyatoms": "12", "stereocentres": "2", "fractioncsp3": "0.38", "rotatablebonds": "6", "h-bondacceptors": "9", "h-bonddonors": "3", "molarrefractivity": "122.27", "tpsa": "128.3", "ilogp": "2.63", "xlogp3": "1.31", "wlogp": "2.87", "mlogp": "0.84", "silicos-it_logp": "0.93", "consensus_logp": "1.72", "esol_logs": "-3.54", "esol_solubility_mg": "0.139", "esol_solubility_mol": "0.000287", "esol_class": "Soluble", "ali_logs": "-3.61", "ali_solubility_mg": "0.12", "ali_solubility_mol": "0.000248", "ali_class": "Soluble", "silicos-it_logsw": "-4.16", "silicos-it_solubility_mg": "0.0336", "silicos-it_solubility_mol": "0.0000693", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-8.33", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.37", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.159", "SASA": "713.216", "FOSA": "208.49", "FISA": "230.7", "PISA": "187.02", "WPSA": "86.996", "volume": "1311.80", "donorHB": "4", "accptHB": "8.7", "dip_2_V": "0.039068", "ACxDN_5_SA": "0.0243965", "glob": "0.812563", "QPpolrz": "42.994", "QPlogPC16": "13.718", "QPlogPoct": "25.991", "QPlogPw": "16.971", "QPlogPo_w": "2.453", "QPlogS": "-5.086", "CIQPlogS": "-6.203", "QPlogHERG": "-5.457", "QPPCaco": "64.294", "QPlogBB": "-2.035", "QPPMDCK": "76.329", "QPlogKp": "-4.344", "IP_eV": "9.162", "EA_eV": "0.658", "metab": "5", "QPlogKhsa": "0.078", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "73.673", "SAfluorine": "86.204", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "4", "Jm": "0.00017967" }, { "gkdb_id": "GKRP3-53", "pdb_name": "GKRP3-53", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.024", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Nishimura, N. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N\u2032-arylpiperazine series. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5000497", "indexval": "1554", "pubchem_id": "89762388", "chembl_id": "CHEMBL3238314", "zinc_id": "ZINC000003831006", "bindingdb id": "BDBM50009119", "iupac name": "(2R)-2-[6-[(2S)-4-(6-aminopyridin-3-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]pyridin-3-yl]-3,3,3-trifluoropropane-1,2-diol", "smiles": "CC#C[C@H]1CN(CCN1c1ccc(cn1)[C@](C(F)(F)F)(CO)O)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C20H22F3N5O4S\/c1-2-3-15-12-27(33(31,32)16-5-6-17(24)25-11-16)8-9-28(15)18-7-4-14(10-26-18)19(30,13-29)20(21,22)23\/h4-7,10-11,15,29-30H,8-9,12-13H2,1H3,(H2,24,25)\/t15-,19-\/m0\/s1", "inchi-key": "XZAJRLOTZNWGPU-KXBFYZLASA-N", "molecularformula": "C20H22F3N5O4S", "molecularweight": "485.48", "heavyatoms": "33", "aromaticheavyatoms": "12", "stereocentres": "2", "fractioncsp3": "0.4", "rotatablebonds": "6", "h-bondacceptors": "10", "h-bonddonors": "3", "molarrefractivity": "120.06", "tpsa": "141.2", "ilogp": "1.94", "xlogp3": "0.57", "wlogp": "2.26", "mlogp": "0.26", "silicos-it_logp": "0.38", "consensus_logp": "1.08", "esol_logs": "-3.08", "esol_solubility_mg": "0.402", "esol_solubility_mol": "0.000828", "esol_class": "Soluble", "ali_logs": "-3.11", "ali_solubility_mg": "0.378", "ali_solubility_mol": "0.000778", "ali_class": "Soluble", "silicos-it_logsw": "-3.79", "silicos-it_solubility_mg": "0.0796", "silicos-it_solubility_mol": "0.000164", "silicos-it_class": "Soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-8.86", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.51", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.967", "SASA": "741.784", "FOSA": "230.70", "FISA": "233.75", "PISA": "187.12", "WPSA": "90.198", "volume": "1335.59", "donorHB": "4", "accptHB": "9.2", "dip_2_V": "0.047525", "ACxDN_5_SA": "0.0248051", "glob": "0.790686", "QPpolrz": "43.947", "QPlogPC16": "14.004", "QPlogPoct": "26.651", "QPlogPw": "17.554", "QPlogPo_w": "2.374", "QPlogS": "-5.421", "CIQPlogS": "-6.041", "QPlogHERG": "-5.811", "QPPCaco": "60.152", "QPlogBB": "-2.19", "QPPMDCK": "73.955", "QPlogKp": "-4.4", "IP_eV": "9.051", "EA_eV": "0.507", "metab": "6", "QPlogKhsa": "0.031", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "72.693", "SAfluorine": "89.571", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "4", "Jm": "7.33077E-0" }, { "gkdb_id": "GKRP3-54", "pdb_name": "GKRP3-54", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.013", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Nishimura, N. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N\u2032-arylpiperazine series. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5000497", "indexval": "1555", "pubchem_id": "89761475", "chembl_id": "CHEMBL3238313", "zinc_id": "ZINC000003831006", "bindingdb id": "BDBM50009118", "iupac name": "(2S)-2-[6-[(2S)-4-(6-aminopyridin-3-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]pyridin-3-yl]-3,3,3-trifluoropropane-1,2-diol", "smiles": "CC#C[C@H]1CN(CCN1c1ccc(cn1)[C@@](C(F)(F)F)(CO)O)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C20H22F3N5O4S\/c1-2-3-15-12-27(33(31,32)16-5-6-17(24)25-11-16)8-9-28(15)18-7-4-14(10-26-18)19(30,13-29)20(21,22)23\/h4-7,10-11,15,29-30H,8-9,12-13H2,1H3,(H2,24,25)\/t15-,19+\/m0\/s1", "inchi-key": "XZAJRLOTZNWGPU-HNAYVOBHSA-N", "molecularformula": "C20H22F3N5O4S", "molecularweight": "485.48", "heavyatoms": "33", "aromaticheavyatoms": "12", "stereocentres": "2", "fractioncsp3": "0.4", "rotatablebonds": "6", "h-bondacceptors": "10", "h-bonddonors": "3", "molarrefractivity": "120.06", "tpsa": "141.2", "ilogp": "1.97", "xlogp3": "0.57", "wlogp": "2.26", "mlogp": "0.26", "silicos-it_logp": "0.38", "consensus_logp": "1.09", "esol_logs": "-3.08", "esol_solubility_mg": "0.402", "esol_solubility_mol": "0.000828", "esol_class": "Soluble", "ali_logs": "-3.11", "ali_solubility_mg": "0.378", "ali_solubility_mol": "0.000778", "ali_class": "Soluble", "silicos-it_logsw": "-3.79", "silicos-it_solubility_mg": "0.0796", "silicos-it_solubility_mol": "0.000164", "silicos-it_class": "Soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-8.86", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.51", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.661", "SASA": "747.27", "FOSA": "231.89", "FISA": "234.46", "PISA": "186.99", "WPSA": "93.913", "volume": "1333.26", "donorHB": "4", "accptHB": "9.2", "dip_2_V": "0.044022", "ACxDN_5_SA": "0.024623", "glob": "0.783969", "QPpolrz": "43.852", "QPlogPC16": "13.99", "QPlogPoct": "26.56", "QPlogPw": "17.573", "QPlogPo_w": "2.36", "QPlogS": "-5.523", "CIQPlogS": "-6.041", "QPlogHERG": "-5.919", "QPPCaco": "59.215", "QPlogBB": "-2.232", "QPPMDCK": "76.199", "QPlogKp": "-4.414", "IP_eV": "9.105", "EA_eV": "0.691", "metab": "6", "QPlogKhsa": "0.017", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "72.487", "SAfluorine": "93.122", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "4", "Jm": "5.61659E-0" }, { "gkdb_id": "GKRP3-55", "pdb_name": "GKRP3-55", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.07", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Nishimura, N. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N\u2032-arylpiperazine series. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5000497", "indexval": "1556", "pubchem_id": "89762388", "chembl_id": "CHEMBL3238314", "zinc_id": "ZINC000003831006", "bindingdb id": "BDBM50009119", "iupac name": "(2R)-2-[6-[(2S)-4-(6-aminopyridin-3-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]pyridin-3-yl]-3,3,3-trifluoropropane-1,2-diol", "smiles": "CC#C[C@H]1CN(CCN1c1ccc(cn1)[C@](C(F)(F)F)(CO)O)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C20H22F3N5O4S\/c1-2-3-15-12-27(33(31,32)16-5-6-17(24)25-11-16)8-9-28(15)18-7-4-14(10-26-18)19(30,13-29)20(21,22)23\/h4-7,10-11,15,29-30H,8-9,12-13H2,1H3,(H2,24,25)\/t15-,19-\/m0\/s1", "inchi-key": "XZAJRLOTZNWGPU-KXBFYZLASA-N", "molecularformula": "C20H22F3N5O4S", "molecularweight": "485.48", "heavyatoms": "33", "aromaticheavyatoms": "12", "stereocentres": "2", "fractioncsp3": "0.4", "rotatablebonds": "6", "h-bondacceptors": "10", "h-bonddonors": "3", "molarrefractivity": "120.06", "tpsa": "141.2", "ilogp": "1.94", "xlogp3": "0.57", "wlogp": "2.26", "mlogp": "0.26", "silicos-it_logp": "0.38", "consensus_logp": "1.08", "esol_logs": "-3.08", "esol_solubility_mg": "0.402", "esol_solubility_mol": "0.000828", "esol_class": "Soluble", "ali_logs": "-3.11", "ali_solubility_mg": "0.378", "ali_solubility_mol": "0.000778", "ali_class": "Soluble", "silicos-it_logsw": "-3.79", "silicos-it_solubility_mg": "0.0796", "silicos-it_solubility_mol": "0.000164", "silicos-it_class": "Soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-8.86", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.51", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.967", "SASA": "741.784", "FOSA": "230.70", "FISA": "233.75", "PISA": "187.12", "WPSA": "90.198", "volume": "1335.59", "donorHB": "4", "accptHB": "9.2", "dip_2_V": "0.047525", "ACxDN_5_SA": "0.0248051", "glob": "0.790686", "QPpolrz": "43.947", "QPlogPC16": "14.004", "QPlogPoct": "26.651", "QPlogPw": "17.554", "QPlogPo_w": "2.374", "QPlogS": "-5.421", "CIQPlogS": "-6.041", "QPlogHERG": "-5.811", "QPPCaco": "60.152", "QPlogBB": "-2.19", "QPPMDCK": "73.955", "QPlogKp": "-4.4", "IP_eV": "9.051", "EA_eV": "0.507", "metab": "6", "QPlogKhsa": "0.031", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "72.693", "SAfluorine": "89.571", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "4", "Jm": "7.33077E-0" }, { "gkdb_id": "GKRP3-62", "pdb_name": "GKRP3-62", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.028", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Nishimura, N. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N\u2032-arylpiperazine series. J. Med. Chem. 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(USA)", "primaryreference": "Nishimura, N. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N\u2032-arylpiperazine series. J. Med. Chem. 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(USA)", "primaryreference": "Nishimura, N. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N\u2032-arylpiperazine series. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5000497", "indexval": "1560", "pubchem_id": "78350451", "chembl_id": "", "zinc_id": "ZINC000003831006", "bindingdb id": "", "iupac name": "(2R)-2-[4-[(2S)-4-(6-aminopyridin-3-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluorohex-4-yn-2-ol", "smiles": "CC#C[C@H]1CN(CCN1c1ccc(cc1)[C@@](C(F)(F)F)(CC#CC)O)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C24H25F3N4O3S\/c1-3-5-13-23(32,24(25,26)27)18-7-9-19(10-8-18)31-15-14-30(17-20(31)6-4-2)35(33,34)21-11-12-22(28)29-16-21\/h7-12,16,20,32H,13-15,17H2,1-2H3,(H2,28,29)\/t20-,23+\/m0\/s1", "inchi-key": "DWZSLEBNXFXVGP-NZQKXSOJSA-N", "molecularformula": "C24H25F3N4O3S", "molecularweight": "506.54", "heavyatoms": "35", "aromaticheavyatoms": "12", "stereocentres": "2", "fractioncsp3": "0.38", "rotatablebonds": "6", "h-bondacceptors": "8", "h-bonddonors": "2", "molarrefractivity": "133.69", "tpsa": "108.1", "ilogp": "3.35", "xlogp3": "3.08", "wlogp": "4.37", "mlogp": "2.19", "silicos-it_logp": "2.41", "consensus_logp": "3.08", "esol_logs": "-4.78", "esol_solubility_mg": "0.00843", "esol_solubility_mol": "0.0000166", "esol_class": "Moderately soluble", "ali_logs": "-5.02", "ali_solubility_mg": "0.00486", "ali_solubility_mol": "0.00000959", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.18", "silicos-it_solubility_mg": "0.00335", "silicos-it_solubility_mol": "0.00000662", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.2", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.61", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.566", "SASA": "818.779", "FOSA": "331.55", "FISA": "182.51", "PISA": "222.90", "WPSA": "81.803", "volume": "1464.95", "donorHB": "3", "accptHB": "7", "dip_2_V": "0.062466", "ACxDN_5_SA": "0.0148079", "glob": "0.761872", "QPpolrz": "49.466", "QPlogPC16": "15.102", "QPlogPoct": "25.806", "QPlogPw": "14", "QPlogPo_w": "4.511", "QPlogS": "-7.397", "CIQPlogS": "-7.372", "QPlogHERG": "-6.448", "QPPCaco": "184.123", "QPlogBB": "-1.814", "QPPMDCK": "222.914", "QPlogKp": "-3.33", "IP_eV": "9.141", "EA_eV": "0.636", "metab": "6", "QPlogKhsa": "0.746", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "80.939", "SAfluorine": "81.012", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "9.489E-06" }, { "gkdb_id": "GKRP3-67", "pdb_name": "GKRP3-67", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.374", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Nishimura, N. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N\u2032-arylpiperazine series. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5000497", "indexval": "1561", "pubchem_id": "90045230", "chembl_id": "CHEMBL3237982", "zinc_id": "ZINC000003831006", "bindingdb id": "BDBM50009125", "iupac name": "(2S)-3-amino-2-[4-[(2S)-4-(6-aminopyridin-3-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol", "smiles": "CC#C[C@H]1CN(CCN1c1ccc(cc1)[C@@](C(F)(F)F)(CN)O)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C21H24F3N5O3S\/c1-2-3-17-13-28(33(31,32)18-8-9-19(26)27-12-18)10-11-29(17)16-6-4-15(5-7-16)20(30,14-25)21(22,23)24\/h4-9,12,17,30H,10-11,13-14,25H2,1H3,(H2,26,27)\/t17-,20+\/m0\/s1", "inchi-key": "RYBULNCBQJIBFU-FXAWDEMLSA-N", "molecularformula": "C21H24F3N5O3S", "molecularweight": "483.51", "heavyatoms": "33", "aromaticheavyatoms": "12", "stereocentres": "2", "fractioncsp3": "0.38", "rotatablebonds": "6", "h-bondacceptors": "9", "h-bonddonors": "3", "molarrefractivity": "123.82", "tpsa": "134.1", "ilogp": "2.45", "xlogp3": "1.05", "wlogp": "2.83", "mlogp": "0.84", "silicos-it_logp": "0.69", "consensus_logp": "1.57", "esol_logs": "-3.37", "esol_solubility_mg": "0.205", "esol_solubility_mol": "0.000424", "esol_class": "Soluble", "ali_logs": "-3.46", "ali_solubility_mg": "0.168", "ali_solubility_mol": "0.000348", "ali_class": "Soluble", "silicos-it_logsw": "-4.38", "silicos-it_solubility_mg": "0.0203", "silicos-it_solubility_mol": "0.0000421", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "No", "log _kp": "-8.5", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.39", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.7", "SASA": "747.391", "FOSA": "224.20", "FISA": "232.15", "PISA": "201.42", "WPSA": "89.607", "volume": "1347.00", "donorHB": "5", "accptHB": "8", "dip_2_V": "0.084994", "ACxDN_5_SA": "0.0239347", "glob": "0.789216", "QPpolrz": "44.54", "QPlogPC16": "14.439", "QPlogPoct": "28.188", "QPlogPw": "17.937", "QPlogPo_w": "2.193", "QPlogS": "-4.445", "CIQPlogS": "-5.279", "QPlogHERG": "-6.629", "QPPCaco": "15.533", "QPlogBB": "-1.785", "QPPMDCK": "18.796", "QPlogKp": "-6.383", "IP_eV": "9.153", "EA_eV": "0.647", "metab": "6", "QPlogKhsa": "0.163", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "61.108", "SAfluorine": "88.816", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "7.18806E-0" }, { "gkdb_id": "GKRP3-68", "pdb_name": "GKRP3-68", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.047", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Nishimura, N. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N\u2032-arylpiperazine series. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5000497", "indexval": "1562", "pubchem_id": "90044906", "chembl_id": "CHEMBL3237983", "zinc_id": "ZINC000003831006", "bindingdb id": "BDBM50009128", "iupac name": "(2R)-3-amino-2-[4-[(2S)-4-(6-aminopyridin-3-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol", "smiles": "CC#C[C@H]1CN(CCN1c1ccc(cc1)[C@](C(F)(F)F)(CN)O)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C21H24F3N5O3S\/c1-2-3-17-13-28(33(31,32)18-8-9-19(26)27-12-18)10-11-29(17)16-6-4-15(5-7-16)20(30,14-25)21(22,23)24\/h4-9,12,17,30H,10-11,13-14,25H2,1H3,(H2,26,27)\/t17-,20-\/m0\/s1", "inchi-key": "RYBULNCBQJIBFU-PXNSSMCTSA-N", "molecularformula": "C21H24F3N5O3S", "molecularweight": "483.51", "heavyatoms": "33", "aromaticheavyatoms": "12", "stereocentres": "2", "fractioncsp3": "0.38", "rotatablebonds": "6", "h-bondacceptors": "9", "h-bonddonors": "3", "molarrefractivity": "123.82", "tpsa": "134.1", "ilogp": "2.43", "xlogp3": "1.05", "wlogp": "2.83", "mlogp": "0.84", "silicos-it_logp": "0.69", "consensus_logp": "1.57", "esol_logs": "-3.37", "esol_solubility_mg": "0.205", "esol_solubility_mol": "0.000424", "esol_class": "Soluble", "ali_logs": "-3.46", "ali_solubility_mg": "0.168", "ali_solubility_mol": "0.000348", "ali_class": "Soluble", "silicos-it_logsw": "-4.38", "silicos-it_solubility_mg": "0.0203", "silicos-it_solubility_mol": "0.0000421", "silicos-it_class": "Moderately soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "No", "log _kp": "-8.5", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "1", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.39", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "1", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.358", "SASA": "750.536", "FOSA": "228.28", "FISA": "232.15", "PISA": "202.46", "WPSA": "87.627", "volume": "1347.19", "donorHB": "5", "accptHB": "8", "dip_2_V": "0.02131", "ACxDN_5_SA": "0.0238343", "glob": "0.785984", "QPpolrz": "44.558", "QPlogPC16": "14.474", "QPlogPoct": "27.298", "QPlogPw": "17.951", "QPlogPo_w": "2.184", "QPlogS": "-4.486", "CIQPlogS": "-5.279", "QPlogHERG": "-6.687", "QPPCaco": "15.533", "QPlogBB": "-1.811", "QPPMDCK": "18.332", "QPlogKp": "-6.379", "IP_eV": "9.132", "EA_eV": "0.63", "metab": "6", "QPlogKhsa": "0.159", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "61.052", "SAfluorine": "86.836", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "6.59682E-0" }, { "gkdb_id": "GKRP3-74", "pdb_name": "GKRP3-74", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.081", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Nishimura, N. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N\u2032-arylpiperazine series. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5000497", "indexval": "1563", "pubchem_id": "90655471", "chembl_id": "CHEMBL3238315", "zinc_id": "ZINC000003831006", "bindingdb id": "BDBM50009143", "iupac name": "2-[2-[(2S)-4-(6-aminopyridin-3-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]-1,3-thiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "CC#C[C@H]1CN(CCN1c1ncc(s1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C18H17F6N5O3S2\/c1-2-3-11-10-28(34(31,32)12-4-5-14(25)26-8-12)6-7-29(11)15-27-9-13(33-15)16(30,17(19,20)21)18(22,23)24\/h4-5,8-9,11,30H,6-7,10H2,1H3,(H2,25,26)\/t11-\/m0\/s1", "inchi-key": "YSNKPEVAHGAXPK-NSHDSACASA-N", "molecularformula": "C18H17F6N5O3S2", "molecularweight": "529.48", "heavyatoms": "34", "aromaticheavyatoms": "11", "stereocentres": "1", "fractioncsp3": "0.44", "rotatablebonds": "6", "h-bondacceptors": "12", "h-bonddonors": "2", "molarrefractivity": "116.97", "tpsa": "149.2", "ilogp": "2.24", "xlogp3": "2.5", "wlogp": "5.15", "mlogp": "0.96", "silicos-it_logp": "2.22", "consensus_logp": "2.62", "esol_logs": "-4.54", "esol_solubility_mg": "0.0152", "esol_solubility_mol": "0.0000288", "esol_class": "Moderately soluble", "ali_logs": "-5.28", "ali_solubility_mg": "0.00278", "ali_solubility_mol": "0.00000525", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.06", "silicos-it_solubility_mg": "0.046", "silicos-it_solubility_mol": "0.0000869", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.75", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.38", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.826", "SASA": "714.628", "FOSA": "190.68", "FISA": "205.77", "PISA": "139.50", "WPSA": "178.66", "volume": "1309.40", "donorHB": "3", "accptHB": "8", "dip_2_V": "0.046780", "ACxDN_5_SA": "0.0193897", "glob": "0.809966", "QPpolrz": "43.728", "QPlogPC16": "12.584", "QPlogPoct": "24.831", "QPlogPw": "14.8", "QPlogPo_w": "3.323", "QPlogS": "-6.106", "CIQPlogS": "-7.39", "QPlogHERG": "-5.272", "QPPCaco": "110.812", "QPlogBB": "-1.451", "QPPMDCK": "436.922", "QPlogKp": "-4.244", "IP_eV": "9.196", "EA_eV": "1.429", "metab": "5", "QPlogKhsa": "0.311", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "70.038", "SAfluorine": "162.032", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "4", "Jm": "2.36327E-0" }, { "gkdb_id": "GKRP3-80", "pdb_name": "GKRP3-80", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.049", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Nishimura, N. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N\u2032-arylpiperazine series. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5000497", "indexval": "1564", "pubchem_id": "90655472", "chembl_id": "CHEMBL3238316", "zinc_id": "ZINC000003831006", "bindingdb id": "BDBM50009147", "iupac name": "2-[2-[(2S)-4-(6-aminopyridin-3-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]-1,3-thiazol-5-yl]-1,1,1-trifluoropropan-2-ol", "smiles": "CC#C[C@@H]1CN(CCN1c1ncc(s1)[C@@](C(F)(F)F)(O)C)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C18H20F3N5O3S2\/c1-3-4-12-11-25(31(28,29)13-5-6-15(22)23-9-13)7-8-26(12)16-24-10-14(30-16)17(2,27)18(19,20)21\/h5-6,9-10,12,27H,7-8,11H2,1-2H3,(H2,22,23)\/t12-,17+\/m1\/s1", "inchi-key": "SEUGHLRWPCHHBJ-PXAZEXFGSA-N", "molecularformula": "C18H20F3N5O3S2", "molecularweight": "475.51", "heavyatoms": "31", "aromaticheavyatoms": "11", "stereocentres": "2", "fractioncsp3": "0.44", "rotatablebonds": "5", "h-bondacceptors": "9", "h-bonddonors": "2", "molarrefractivity": "116.78", "tpsa": "149.2", "ilogp": "2.68", "xlogp3": "1.76", "wlogp": "3.35", "mlogp": "0.63", "silicos-it_logp": "1.61", "consensus_logp": "2.01", "esol_logs": "-3.83", "esol_solubility_mg": "0.0704", "esol_solubility_mol": "0.000148", "esol_class": "Soluble", "ali_logs": "-4.51", "ali_solubility_mg": "0.0146", "ali_solubility_mol": "0.0000307", "ali_class": "Moderately soluble", "silicos-it_logsw": "-3.62", "silicos-it_solubility_mg": "0.113", "silicos-it_solubility_mol": "0.000238", "silicos-it_class": "Soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "No", "log _kp": "-7.95", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.62", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.761", "SASA": "710.294", "FOSA": "251.40", "FISA": "210.26", "PISA": "150.30", "WPSA": "98.33", "volume": "1283.79", "donorHB": "3", "accptHB": "8", "dip_2_V": "0.046912", "ACxDN_5_SA": "0.019508", "glob": "0.804249", "QPpolrz": "42.806", "QPlogPC16": "12.907", "QPlogPoct": "24.118", "QPlogPw": "14.866", "QPlogPo_w": "2.836", "QPlogS": "-5.322", "CIQPlogS": "-6.317", "QPlogHERG": "-5.416", "QPPCaco": "100.463", "QPlogBB": "-1.724", "QPPMDCK": "142.654", "QPlogKp": "-4.289", "IP_eV": "9.174", "EA_eV": "1.141", "metab": "5", "QPlogKhsa": "0.242", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "79.384", "SAfluorine": "87.6", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "4", "Jm": "5.04172E-0" }, { "gkdb_id": "GKRP3-88", "pdb_name": "GKRP3-88", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.01", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Nishimura, N. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 3. Structure-activity relationships within the aryl carbinol region of the N-arylsulfonamido-N\u2032-arylpiperazine series. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5000497", "indexval": "1565", "pubchem_id": "87058555", "chembl_id": "CHEMBL3238310", "zinc_id": "ZINC000003831006", "bindingdb id": "BDBM50009155", "iupac name": "2-[2-[(2S)-4-(6-aminopyridin-3-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "CC#C[C@H]1CN(CCN1c1ncc(cn1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C19H18F6N6O3S\/c1-2-3-13-11-30(35(33,34)14-4-5-15(26)27-10-14)6-7-31(13)16-28-8-12(9-29-16)17(32,18(20,21)22)19(23,24)25\/h4-5,8-10,13,32H,6-7,11H2,1H3,(H2,26,27)\/t13-\/m0\/s1", "inchi-key": "CWDXIMHMPWZRFK-ZDUSSCGKSA-N", "molecularformula": "C19H18F6N6O3S", "molecularweight": "524.44", "heavyatoms": "35", "aromaticheavyatoms": "12", "stereocentres": "1", "fractioncsp3": "0.42", "rotatablebonds": "6", "h-bondacceptors": "13", "h-bonddonors": "2", "molarrefractivity": "116.89", "tpsa": "133.9", "ilogp": "2.39", "xlogp3": "1.72", "wlogp": "4.49", "mlogp": "0.77", "silicos-it_logp": "1.02", "consensus_logp": "2.08", "esol_logs": "-4.03", "esol_solubility_mg": "0.0486", "esol_solubility_mol": "0.0000927", "esol_class": "Moderately soluble", "ali_logs": "-4.15", "ali_solubility_mg": "0.0373", "ali_solubility_mol": "0.0000711", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.42", "silicos-it_solubility_mg": "0.0197", "silicos-it_solubility_mol": "0.0000376", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.28", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.21", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "Yes", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.937", "SASA": "741.634", "FOSA": "198.83", "FISA": "199.10", "PISA": "162.59", "WPSA": "181.10", "volume": "1323.88", "donorHB": "3", "accptHB": "8.5", "dip_2_V": "0.047582", "ACxDN_5_SA": "0.0198514", "glob": "0.786217", "QPpolrz": "44.528", "QPlogPC16": "12.674", "QPlogPoct": "25.306", "QPlogPw": "15.47", "QPlogPo_w": "3.277", "QPlogS": "-6.413", "CIQPlogS": "-7.158", "QPlogHERG": "-5.767", "QPPCaco": "128.166", "QPlogBB": "-1.501", "QPPMDCK": "527.296", "QPlogKp": "-4.04", "IP_eV": "9.14", "EA_eV": "1.031", "metab": "6", "QPlogKhsa": "0.239", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "70.899", "SAfluorine": "180.657", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "1.84817E-0" }, { "gkdb_id": "GKRP4-23", "pdb_name": "GKRP4-23", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.201", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1567", "pubchem_id": "118709613", "chembl_id": "CHEMBL3319523", "zinc_id": "ZINC000299830573", "bindingdb id": "BDBM50053960", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-chloropyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1Cl)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C17H16ClF6N5O3S\/c18-12-7-10(15(30,16(19,20)21)17(22,23)24)8-27-14(12)28-3-5-29(6-4-28)33(31,32)11-1-2-13(25)26-9-11\/h1-2,7-9,30H,3-6H2,(H2,25,26)", "inchi-key": "XBUBRXIUOXRHDZ-UHFFFAOYSA-N", "molecularformula": "C17H16ClF6N5O3S", "molecularweight": "519.85", "heavyatoms": "33", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.41", "rotatablebonds": "6", "h-bondacceptors": "12", "h-bonddonors": "2", "molarrefractivity": "111.52", "tpsa": "121.0", "ilogp": "2.1", "xlogp3": "2.33", "wlogp": "5.28", "mlogp": "1.27", "silicos-it_logp": "1.67", "consensus_logp": "2.53", "esol_logs": "-4.4", "esol_solubility_mg": "0.0205", "esol_solubility_mol": "0.0000394", "esol_class": "Moderately soluble", "ali_logs": "-4.51", "ali_solubility_mg": "0.016", "ali_solubility_mol": "0.0000309", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.18", "silicos-it_solubility_mg": "0.00344", "silicos-it_solubility_mol": "0.00000662", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.82", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.33", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.487", "SASA": "689.572", "FOSA": "117.16", "FISA": "195.94", "PISA": "140.75", "WPSA": "235.70", "volume": "1233.09", "donorHB": "3", "accptHB": "7.5", "dip_2_V": "0.045453", "ACxDN_5_SA": "0.0188383", "glob": "0.806462", "QPpolrz": "41.328", "QPlogPC16": "12.05", "QPlogPoct": "23.933", "QPlogPw": "14.43", "QPlogPo_w": "3.331", "QPlogS": "-6.249", "CIQPlogS": "-7.449", "QPlogHERG": "-5.335", "QPPCaco": "137.314", "QPlogBB": "-1.168", "QPPMDCK": "1131.08", "QPlogKp": "-4.155", "IP_eV": "9.129", "EA_eV": "1.038", "metab": "3", "QPlogKhsa": "0.242", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "71.753", "SAfluorine": "174.454", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "2.04946E-0" }, { "gkdb_id": "GKRP4-24", "pdb_name": "GKRP4-24", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.112", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1568", "pubchem_id": "118709614", "chembl_id": "CHEMBL3319524", "zinc_id": "ZINC000299827598", "bindingdb id": "BDBM50053903", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-bromopyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1Br)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C17H16BrF6N5O3S\/c18-12-7-10(15(30,16(19,20)21)17(22,23)24)8-27-14(12)28-3-5-29(6-4-28)33(31,32)11-1-2-13(25)26-9-11\/h1-2,7-9,30H,3-6H2,(H2,25,26)", "inchi-key": "LIQUTPXNQZLJQR-UHFFFAOYSA-N", "molecularformula": "C17H16BrF6N5O3S", "molecularweight": "564.3", "heavyatoms": "33", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.41", "rotatablebonds": "6", "h-bondacceptors": "12", "h-bonddonors": "2", "molarrefractivity": "114.21", "tpsa": "121.0", "ilogp": "2.44", "xlogp3": "2.4", "wlogp": "5.38", "mlogp": "1.38", "silicos-it_logp": "1.7", "consensus_logp": "2.66", "esol_logs": "-4.72", "esol_solubility_mg": "0.0107", "esol_solubility_mol": "0.0000189", "esol_class": "Moderately soluble", "ali_logs": "-4.58", "ali_solubility_mg": "0.0147", "ali_solubility_mol": "0.0000261", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.36", "silicos-it_solubility_mg": "0.00246", "silicos-it_solubility_mol": "0.00000436", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.04", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.33", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.002", "SASA": "693.114", "FOSA": "116.22", "FISA": "195.76", "PISA": "140.23", "WPSA": "240.89", "volume": "1241.18", "donorHB": "3", "accptHB": "7.5", "dip_2_V": "0.039498", "ACxDN_5_SA": "0.0187421", "glob": "0.805846", "QPpolrz": "41.647", "QPlogPC16": "12.16", "QPlogPoct": "23.986", "QPlogPw": "14.435", "QPlogPo_w": "3.4", "QPlogS": "-6.329", "CIQPlogS": "-8.344", "QPlogHERG": "-5.342", "QPPCaco": "137.869", "QPlogBB": "-1.157", "QPPMDCK": "1212.85", "QPlogKp": "-4.153", "IP_eV": "9.125", "EA_eV": "1.053", "metab": "3", "QPlogKhsa": "0.261", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "72.188", "SAfluorine": "174.382", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "1.85665E-0" }, { "gkdb_id": "GKRP4-25", "pdb_name": "GKRP4-25", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 1.11", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1569", "pubchem_id": "118709615", "chembl_id": "CHEMBL3319525", "zinc_id": "ZINC000299826746", "bindingdb id": "BDBM50053965", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-methoxypyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "COc1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(nc1)N)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C18H19F6N5O4S\/c1-33-13-8-11(16(30,17(19,20)21)18(22,23)24)9-27-15(13)28-4-6-29(7-5-28)34(31,32)12-2-3-14(25)26-10-12\/h2-3,8-10,30H,4-7H2,1H3,(H2,25,26)", "inchi-key": "HXCTZGRWJSQPPB-UHFFFAOYSA-N", "molecularformula": "C18H19F6N5O4S", "molecularweight": "515.43", "heavyatoms": "34", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.44", "rotatablebonds": "7", "h-bondacceptors": "13", "h-bonddonors": "2", "molarrefractivity": "113", "tpsa": "130.2", "ilogp": "2.22", "xlogp3": "1.68", "wlogp": "4.63", "mlogp": "0.49", "silicos-it_logp": "1.08", "consensus_logp": "2.02", "esol_logs": "-3.89", "esol_solubility_mg": "0.0659", "esol_solubility_mol": "0.000128", "esol_class": "Soluble", "ali_logs": "-4.03", "ali_solubility_mg": "0.0481", "ali_solubility_mol": "0.0000933", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.7", "silicos-it_solubility_mg": "0.0104", "silicos-it_solubility_mol": "0.0000201", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.25", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.47", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.765", "SASA": "699.079", "FOSA": "202.43", "FISA": "195.83", "PISA": "134.47", "WPSA": "166.33", "volume": "1259.99", "donorHB": "3", "accptHB": "8.25", "dip_2_V": "0.036318", "ACxDN_5_SA": "0.0204403", "glob": "0.807021", "QPpolrz": "41.703", "QPlogPC16": "11.885", "QPlogPoct": "23.966", "QPlogPw": "14.903", "QPlogPo_w": "2.941", "QPlogS": "-5.732", "CIQPlogS": "-7.074", "QPlogHERG": "-5.296", "QPPCaco": "137.651", "QPlogBB": "-1.395", "QPPMDCK": "472.77", "QPlogKp": "-4.079", "IP_eV": "9.089", "EA_eV": "0.927", "metab": "4", "QPlogKhsa": "0.146", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "69.489", "SAfluorine": "165.902", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "7.97006E-0" }, { "gkdb_id": "GKRP4-26", "pdb_name": "GKRP4-26", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.176", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1570", "pubchem_id": "118709612", "chembl_id": "CHEMBL3319522", "zinc_id": "ZINC000299824582", "bindingdb id": "BDBM50053959", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ccc(cn1)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C17H17F6N5O3S\/c18-16(19,20)15(29,17(21,22)23)11-1-4-14(26-9-11)27-5-7-28(8-6-27)32(30,31)12-2-3-13(24)25-10-12\/h1-4,9-10,29H,5-8H2,(H2,24,25)", "inchi-key": "CKLVLBHPCGYRLW-UHFFFAOYSA-N", "molecularformula": "C17H17F6N5O3S", "molecularweight": "485.4", "heavyatoms": "32", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.41", "rotatablebonds": "6", "h-bondacceptors": "12", "h-bonddonors": "2", "molarrefractivity": "106.51", "tpsa": "121.0", "ilogp": "2.86", "xlogp3": "1.71", "wlogp": "4.62", "mlogp": "0.78", "silicos-it_logp": "1", "consensus_logp": "2.2", "esol_logs": "-3.81", "esol_solubility_mg": "0.0755", "esol_solubility_mol": "0.000155", "esol_class": "Soluble", "ali_logs": "-3.87", "ali_solubility_mg": "0.0659", "ali_solubility_mol": "0.000136", "ali_class": "Soluble", "silicos-it_logsw": "-4.6", "silicos-it_solubility_mg": "0.0121", "silicos-it_solubility_mol": "0.000025", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.05", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.25", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.096", "SASA": "667.205", "FOSA": "118.93", "FISA": "197.04", "PISA": "170.24", "WPSA": "180.97", "volume": "1194.77", "donorHB": "3", "accptHB": "7.5", "dip_2_V": "0.069242", "ACxDN_5_SA": "0.0194699", "glob": "0.816138", "QPpolrz": "40.076", "QPlogPC16": "11.424", "QPlogPoct": "23.63", "QPlogPw": "14.565", "QPlogPo_w": "2.927", "QPlogS": "-5.65", "CIQPlogS": "-6.761", "QPlogHERG": "-5.319", "QPPCaco": "134.076", "QPlogBB": "-1.266", "QPPMDCK": "552.738", "QPlogKp": "-4.071", "IP_eV": "9.197", "EA_eV": "0.717", "metab": "3", "QPlogKhsa": "0.158", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "82.161", "SAfluorine": "180.536", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "4", "Jm": "9.22332E-0" }, { "gkdb_id": "GKRP4-27", "pdb_name": "GKRP4-27", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.601", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1571", "pubchem_id": "118709616", "chembl_id": "CHEMBL3319526", "zinc_id": "ZINC000299826753", "bindingdb id": "BDBM50053961", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-cyclopropylpyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1C1CC1)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C20H21F6N5O3S\/c21-19(22,23)18(32,20(24,25)26)13-9-15(12-1-2-12)17(29-10-13)30-5-7-31(8-6-30)35(33,34)14-3-4-16(27)28-11-14\/h3-4,9-12,32H,1-2,5-8H2,(H2,27,28)", "inchi-key": "HXJSEUWGSQNESP-UHFFFAOYSA-N", "molecularformula": "C20H21F6N5O3S", "molecularweight": "525.47", "heavyatoms": "35", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.5", "rotatablebonds": "7", "h-bondacceptors": "12", "h-bonddonors": "2", "molarrefractivity": "118.98", "tpsa": "121.0", "ilogp": "2.39", "xlogp3": "2.62", "wlogp": "5.44", "mlogp": "1.43", "silicos-it_logp": "1.94", "consensus_logp": "2.76", "esol_logs": "-4.54", "esol_solubility_mg": "0.0151", "esol_solubility_mol": "0.0000288", "esol_class": "Moderately soluble", "ali_logs": "-4.81", "ali_solubility_mg": "0.00811", "ali_solubility_mol": "0.0000154", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.16", "silicos-it_solubility_mg": "0.00367", "silicos-it_solubility_mol": "0.00000698", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.65", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.58", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.098", "SASA": "720.647", "FOSA": "224.15", "FISA": "188.49", "PISA": "136.09", "WPSA": "171.90", "volume": "1322.30", "donorHB": "3", "accptHB": "7.5", "dip_2_V": "0.028121", "ACxDN_5_SA": "0.018026", "glob": "0.808469", "QPpolrz": "44.854", "QPlogPC16": "12.39", "QPlogPoct": "24.606", "QPlogPw": "14.4", "QPlogPo_w": "3.68", "QPlogS": "-6.479", "CIQPlogS": "-7.367", "QPlogHERG": "-5.28", "QPPCaco": "161.574", "QPlogBB": "-1.239", "QPPMDCK": "603.069", "QPlogKp": "-4.034", "IP_eV": "9.12", "EA_eV": "0.81", "metab": "5", "QPlogKhsa": "0.466", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "75.059", "SAfluorine": "171.109", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "3", "in56": "18", "noncon": "7", "Jm": "1.61301E-0" }, { "gkdb_id": "GKRP4-28", "pdb_name": "GKRP4-28", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.033", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1572", "pubchem_id": "118709617", "chembl_id": "CHEMBL3319527", "zinc_id": "", "bindingdb id": "BDBM50053950", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(2-cyclopropylethynyl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1C#CC1CC1)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C22H21F6N5O3S\/c23-21(24,25)20(34,22(26,27)28)16-11-15(4-3-14-1-2-14)19(31-12-16)32-7-9-33(10-8-32)37(35,36)17-5-6-18(29)30-13-17\/h5-6,11-14,34H,1-2,7-10H2,(H2,29,30)", "inchi-key": "BYEMBCMKWLSJMV-UHFFFAOYSA-N", "molecularformula": "C22H21F6N5O3S", "molecularweight": "549.49", "heavyatoms": "37", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.45", "rotatablebonds": "6", "h-bondacceptors": "12", "h-bonddonors": "2", "molarrefractivity": "126.75", "tpsa": "121.0", "ilogp": "3.01", "xlogp3": "3.01", "wlogp": "5.4", "mlogp": "1.78", "silicos-it_logp": "2.41", "consensus_logp": "3.12", "esol_logs": "-4.99", "esol_solubility_mg": "0.00566", "esol_solubility_mol": "0.0000103", "esol_class": "Moderately soluble", "ali_logs": "-5.22", "ali_solubility_mg": "0.00334", "ali_solubility_mol": "0.00000608", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.21", "silicos-it_solubility_mg": "0.00339", "silicos-it_solubility_mol": "0.00000617", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.51", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "3.95", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.443", "SASA": "802.518", "FOSA": "275.35", "FISA": "188.24", "PISA": "157.59", "WPSA": "181.32", "volume": "1443.70", "donorHB": "3", "accptHB": "7.5", "dip_2_V": "0.020521", "ACxDN_5_SA": "0.016187", "glob": "0.769771", "QPpolrz": "48.633", "QPlogPC16": "13.782", "QPlogPoct": "25.694", "QPlogPw": "14.304", "QPlogPo_w": "4.453", "QPlogS": "-7.562", "CIQPlogS": "-7.851", "QPlogHERG": "-6.009", "QPPCaco": "162.465", "QPlogBB": "-1.531", "QPPMDCK": "683.261", "QPlogKp": "-3.762", "IP_eV": "9.103", "EA_eV": "0.92", "metab": "4", "QPlogKhsa": "0.653", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "79.629", "SAfluorine": "180.536", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "3", "in56": "18", "noncon": "7", "Jm": "2.60811E-0" }, { "gkdb_id": "GKRP4-29", "pdb_name": "GKRP4-29", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.014", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1573", "pubchem_id": "118709618", "chembl_id": "CHEMBL3319528", "zinc_id": "ZINC000012358605", "bindingdb id": "BDBM50053951", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(3-hydroxyprop-1-ynyl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "OCC#Cc1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(nc1)N)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C20H19F6N5O4S\/c21-19(22,23)18(33,20(24,25)26)14-10-13(2-1-9-32)17(29-11-14)30-5-7-31(8-6-30)36(34,35)15-3-4-16(27)28-12-15\/h3-4,10-12,32-33H,5-9H2,(H2,27,28)", "inchi-key": "GFIZSHIZDGXOOZ-UHFFFAOYSA-N", "molecularformula": "C20H19F6N5O4S", "molecularweight": "539.45", "heavyatoms": "36", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.4", "rotatablebonds": "6", "h-bondacceptors": "13", "h-bonddonors": "3", "molarrefractivity": "120.41", "tpsa": "141.2", "ilogp": "2.36", "xlogp3": "1.21", "wlogp": "4.05", "mlogp": "0.58", "silicos-it_logp": "1.4", "consensus_logp": "1.92", "esol_logs": "-3.8", "esol_solubility_mg": "0.086", "esol_solubility_mol": "0.000159", "esol_class": "Soluble", "ali_logs": "-3.77", "ali_solubility_mg": "0.0909", "ali_solubility_mol": "0.000169", "ali_class": "Soluble", "silicos-it_logsw": "-4.45", "silicos-it_solubility_mg": "0.0191", "silicos-it_solubility_mol": "0.0000353", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.73", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "3.83", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.096", "SASA": "751.776", "FOSA": "169.07", "FISA": "236.15", "PISA": "165.23", "WPSA": "181.31", "volume": "1357.55", "donorHB": "4", "accptHB": "9.2", "dip_2_V": "0.037095", "ACxDN_5_SA": "0.0244754", "glob": "0.788704", "QPpolrz": "44.616", "QPlogPC16": "13.492", "QPlogPoct": "27.17", "QPlogPw": "17.478", "QPlogPo_w": "2.808", "QPlogS": "-5.974", "CIQPlogS": "-7.094", "QPlogHERG": "-5.739", "QPPCaco": "57.077", "QPlogBB": "-2.005", "QPPMDCK": "220.533", "QPlogKp": "-4.522", "IP_eV": "9.078", "EA_eV": "0.859", "metab": "4", "QPlogKhsa": "0.081", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "61.867", "SAfluorine": "180.522", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "1.72172E-0" }, { "gkdb_id": "GKRP4-3", "pdb_name": "GKRP4-3", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 8.6", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1566", "pubchem_id": "", "chembl_id": "", "zinc_id": "ZINC000003831006", "bindingdb id": "", "iupac name": "S)-2-(6-(4-((6-Aminopyridin-3-yl)sulfonyl)-2-(prop-1-yn-1-yl)-piperazin-1-yl)-5-(prop-1-yn-1-yl)pyridin-3-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "CC#C[C@H]1CN(CCN1c1ncc(cc1C#CC)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C23H21F6N5O3S\/c1-3-5-15-11-16(21(35,22(24,25)26)23(27,28)29)12-32-20(15)34-10-9-33(14-17(34)6-4-2)38(36,37)18-7-8-19(30)31-13-18\/h7-8,11-13,17,35H,9-10,14H2,1-2H3,(H2,30,31)\/t17-\/m0\/s1", "inchi-key": "JVXBJFXAYYVQEU-KRWDZBQOSA-N", "molecularformula": "C23H21F6N5O3S", "molecularweight": "561.5", "heavyatoms": "38", "aromaticheavyatoms": "12", "stereocentres": "", "fractioncsp3": "0.39", "rotatablebonds": "6", "h-bondacceptors": "12", "h-bonddonors": "2", "molarrefractivity": "131.84", "tpsa": "121.0", "ilogp": "3.44", "xlogp3": "3.13", "wlogp": "5.54", "mlogp": "1.91", "silicos-it_logp": "2.58", "consensus_logp": "3.32", "esol_logs": "-5.13", "esol_solubility_mg": "0.00415", "esol_solubility_mol": "0.0000074", "esol_class": "Moderately soluble", "ali_logs": "-5.34", "ali_solubility_mg": "0.00256", "ali_solubility_mol": "0.00000456", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.22", "silicos-it_solubility_mg": "0.00337", "silicos-it_solubility_mol": "0.000006", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.5", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.57", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.591", "SASA": "829.778", "FOSA": "292.08", "FISA": "185.31", "PISA": "174.60", "WPSA": "177.77", "volume": "1491.95", "donorHB": "3", "accptHB": "7.5", "dip_2_V": "0.020953", "ACxDN_5_SA": "0.0156553", "glob": "0.760981", "QPpolrz": "50.727", "QPlogPC16": "14.415", "QPlogPoct": "26.397", "QPlogPw": "14.464", "QPlogPo_w": "4.771", "QPlogS": "-8.01", "CIQPlogS": "-8.288", "QPlogHERG": "-6.232", "QPPCaco": "173.217", "QPlogBB": "-1.556", "QPPMDCK": "700.213", "QPlogKp": "-3.648", "IP_eV": "9.097", "EA_eV": "0.813", "metab": "6", "QPlogKhsa": "0.77", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "81.989", "SAfluorine": "177.331", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "1.23532E-0" }, { "gkdb_id": "GKRP4-30", "pdb_name": "GKRP4-30", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.005", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1574", "pubchem_id": "118709619", "chembl_id": "CHEMBL3319529", "zinc_id": "ZINC000002034870", "bindingdb id": "BDBM50053952", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(3-methoxyprop-1-ynyl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "COCC#Cc1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(nc1)N)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C21H21F6N5O4S\/c1-36-10-2-3-14-11-15(19(33,20(22,23)24)21(25,26)27)12-30-18(14)31-6-8-32(9-7-31)37(34,35)16-4-5-17(28)29-13-16\/h4-5,11-13,33H,6-10H2,1H3,(H2,28,29)", "inchi-key": "GBXLKJZAFUNCAL-UHFFFAOYSA-N", "molecularformula": "C21H21F6N5O4S", "molecularweight": "553.48", "heavyatoms": "37", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.43", "rotatablebonds": "7", "h-bondacceptors": "13", "h-bonddonors": "2", "molarrefractivity": "125.15", "tpsa": "130.2", "ilogp": "3.52", "xlogp3": "1.75", "wlogp": "4.7", "mlogp": "0.79", "silicos-it_logp": "1.94", "consensus_logp": "2.54", "esol_logs": "-4.15", "esol_solubility_mg": "0.039", "esol_solubility_mol": "0.0000705", "esol_class": "Moderately soluble", "ali_logs": "-4.1", "ali_solubility_mg": "0.0437", "ali_solubility_mol": "0.000079", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.14", "silicos-it_solubility_mg": "0.00403", "silicos-it_solubility_mol": "0.00000728", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.43", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "3.96", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.449", "SASA": "757.832", "FOSA": "239.53", "FISA": "190.04", "PISA": "146.08", "WPSA": "182.16", "volume": "1406.39", "donorHB": "3", "accptHB": "9.2", "dip_2_V": "0.077637", "ACxDN_5_SA": "0.0210269", "glob": "0.801059", "QPpolrz": "46.388", "QPlogPC16": "13.212", "QPlogPoct": "26.711", "QPlogPw": "15.584", "QPlogPo_w": "3.574", "QPlogS": "-6.15", "CIQPlogS": "-7.468", "QPlogHERG": "-5.448", "QPPCaco": "156.199", "QPlogBB": "-1.446", "QPPMDCK": "661.782", "QPlogKp": "-3.739", "IP_eV": "9.242", "EA_eV": "0.99", "metab": "5", "QPlogKhsa": "0.258", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "74.175", "SAfluorine": "180.536", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "7.14511E-0" }, { "gkdb_id": "GKRP4-31", "pdb_name": "GKRP4-31", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.049", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1575", "pubchem_id": "118709620", "chembl_id": "CHEMBL3319530", "zinc_id": "", "bindingdb id": "BDBM50053953", "iupac name": "4-[2-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridin-3-yl]-2-methylbut-3-yn-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1C#CC(O)(C)C)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C22H23F6N5O4S\/c1-19(2,34)6-5-14-11-15(20(35,21(23,24)25)22(26,27)28)12-31-18(14)32-7-9-33(10-8-32)38(36,37)16-3-4-17(29)30-13-16\/h3-4,11-13,34-35H,7-10H2,1-2H3,(H2,29,30)", "inchi-key": "IPFHIRADXSTLLO-UHFFFAOYSA-N", "molecularformula": "C22H23F6N5O4S", "molecularweight": "567.5", "heavyatoms": "38", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.45", "rotatablebonds": "6", "h-bondacceptors": "13", "h-bonddonors": "3", "molarrefractivity": "130.07", "tpsa": "141.2", "ilogp": "2.52", "xlogp3": "1.81", "wlogp": "4.82", "mlogp": "1", "silicos-it_logp": "1.87", "consensus_logp": "2.4", "esol_logs": "-4.34", "esol_solubility_mg": "0.0261", "esol_solubility_mol": "0.0000461", "esol_class": "Moderately soluble", "ali_logs": "-4.4", "ali_solubility_mg": "0.0228", "ali_solubility_mol": "0.0000402", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.84", "silicos-it_solubility_mg": "0.00828", "silicos-it_solubility_mol": "0.0000146", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.48", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.09", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.265", "SASA": "799.574", "FOSA": "237.75", "FISA": "238.53", "PISA": "148.40", "WPSA": "174.88", "volume": "1465.55", "donorHB": "4", "accptHB": "8.25", "dip_2_V": "0.036013", "ACxDN_5_SA": "0.020636", "glob": "0.780380", "QPpolrz": "48.778", "QPlogPC16": "14.474", "QPlogPoct": "28.047", "QPlogPw": "16.557", "QPlogPo_w": "3.745", "QPlogS": "-6.966", "CIQPlogS": "-8.007", "QPlogHERG": "-5.793", "QPPCaco": "54.19", "QPlogBB": "-2.101", "QPPMDCK": "192.265", "QPlogKp": "-4.625", "IP_eV": "9.141", "EA_eV": "1.04", "metab": "4", "QPlogKhsa": "0.482", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "66.946", "SAfluorine": "174.455", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "1.45712E-0" }, { "gkdb_id": "GKRP4-32", "pdb_name": "GKRP4-32", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.017", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1576", "pubchem_id": "118709621", "chembl_id": "CHEMBL3319531", "zinc_id": "ZINC000000895969", "bindingdb id": "BDBM50053954", "iupac name": "4-[2-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridin-3-yl]but-3-yn-1-ol", "smiles": "OCCC#Cc1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(nc1)N)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C21H21F6N5O4S\/c22-20(23,24)19(34,21(25,26)27)15-11-14(3-1-2-10-33)18(30-12-15)31-6-8-32(9-7-31)37(35,36)16-4-5-17(28)29-13-16\/h4-5,11-13,33-34H,2,6-10H2,(H2,28,29)", "inchi-key": "AAYMCJNHVXSVMI-UHFFFAOYSA-N", "molecularformula": "C21H21F6N5O4S", "molecularweight": "553.48", "heavyatoms": "37", "aromaticheavyatoms": "12", "stereocentres": "0", "fractioncsp3": "0.43", "rotatablebonds": "7", "h-bondacceptors": "13", "h-bonddonors": "3", "molarrefractivity": "125.22", "tpsa": "141.2", "ilogp": "2.64", "xlogp3": "1.68", "wlogp": "4.44", "mlogp": "0.79", "silicos-it_logp": "1.79", "consensus_logp": "2.27", "esol_logs": "-4.11", "esol_solubility_mg": "0.0432", "esol_solubility_mol": "0.000078", "esol_class": "Moderately soluble", "ali_logs": "-4.26", "ali_solubility_mg": "0.0303", "ali_solubility_mol": "0.0000548", "ali_class": "Moderately soluble", "silicos-it_logsw": "-4.84", "silicos-it_solubility_mg": "0.008", "silicos-it_solubility_mol": "0.0000145", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.48", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "3.9", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.189", "SASA": "792.6", "FOSA": "209.63", "FISA": "245.09", "PISA": "156.54", "WPSA": "181.32", "volume": "1425.06", "donorHB": "4", "accptHB": "9.2", "dip_2_V": "0.026874", "ACxDN_5_SA": "0.0232147", "glob": "0.772683", "QPpolrz": "46.593", "QPlogPC16": "14.209", "QPlogPoct": "27.661", "QPlogPw": "17.357", "QPlogPo_w": "3.121", "QPlogS": "-6.459", "CIQPlogS": "-7.371", "QPlogHERG": "-5.957", "QPPCaco": "46.951", "QPlogBB": "-2.271", "QPPMDCK": "178.593", "QPlogKp": "-4.621", "IP_eV": "9.099", "EA_eV": "0.924", "metab": "5", "QPlogKhsa": "0.18", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "62.179", "SAfluorine": "180.536", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "4", "Jm": "4.60032E-0" }, { "gkdb_id": "GKRP4-33", "pdb_name": "GKRP4-33", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.201", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1577", "pubchem_id": "118709622", "chembl_id": "CHEMBL3319532", "zinc_id": "ZINC000299830629", "bindingdb id": "BDBM50053902", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1c1cc[nH]n1)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C20H19F6N7O3S\/c21-19(22,23)18(34,20(24,25)26)12-9-14(15-3-4-30-31-15)17(29-10-12)32-5-7-33(8-6-32)37(35,36)13-1-2-16(27)28-11-13\/h1-4,9-11,34H,5-8H2,(H2,27,28)(H,30,31)", "inchi-key": "XJAYFXQZHIUZOP-UHFFFAOYSA-N", "molecularformula": "C20H19F6N7O3S", "molecularweight": "551.47", "heavyatoms": "37", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.35", "rotatablebonds": "7", "h-bondacceptors": "13", "h-bonddonors": "3", "molarrefractivity": "124.09", "tpsa": "149.7", "ilogp": "2.06", "xlogp3": "1.66", "wlogp": "5.01", "mlogp": "0.51", "silicos-it_logp": "1.5", "consensus_logp": "2.15", "esol_logs": "-4.18", "esol_solubility_mg": "0.0362", "esol_solubility_mol": "0.0000656", "esol_class": "Moderately soluble", "ali_logs": "-4.42", "ali_solubility_mg": "0.0211", "ali_solubility_mol": "0.0000382", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.88", "silicos-it_solubility_mg": "0.000727", "silicos-it_solubility_mol": "0.00000132", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.49", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.77", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.12", "SASA": "740.21", "FOSA": "108.90", "FISA": "226.87", "PISA": "223.45", "WPSA": "180.97", "volume": "1346.11", "donorHB": "4", "accptHB": "9", "dip_2_V": "0.048976", "ACxDN_5_SA": "0.0243174", "glob": "0.796522", "QPpolrz": "45.999", "QPlogPC16": "13.697", "QPlogPoct": "27.855", "QPlogPw": "18.027", "QPlogPo_w": "2.955", "QPlogS": "-6.168", "CIQPlogS": "-7.706", "QPlogHERG": "-5.89", "QPPCaco": "69.892", "QPlogBB": "-1.738", "QPPMDCK": "273.332", "QPlogKp": "-4.338", "IP_eV": "9.059", "EA_eV": "0.748", "metab": "3", "QPlogKhsa": "0.179", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "64.302", "SAfluorine": "180.536", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "4", "Jm": "1.72052E-0" }, { "gkdb_id": "GKRP4-34", "pdb_name": "GKRP4-34", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.001", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1578", "pubchem_id": "118709623", "chembl_id": "CHEMBL3319533", "zinc_id": "ZINC000299826776", "bindingdb id": "BDBM50054107", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(1-methylpyrazol-4-yl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1c1cnn(c1)C)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C21H21F6N7O3S\/c1-32-12-13(9-31-32)16-8-14(19(35,20(22,23)24)21(25,26)27)10-30-18(16)33-4-6-34(7-5-33)38(36,37)15-2-3-17(28)29-11-15\/h2-3,8-12,35H,4-7H2,1H3,(H2,28,29)", "inchi-key": "HYRZJDXFIXBPRU-UHFFFAOYSA-N", "molecularformula": "C21H21F6N7O3S", "molecularweight": "565.49", "heavyatoms": "38", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.38", "rotatablebonds": "7", "h-bondacceptors": "13", "h-bonddonors": "2", "molarrefractivity": "128.99", "tpsa": "138.8", "ilogp": "2.34", "xlogp3": "1.64", "wlogp": "5.02", "mlogp": "0.72", "silicos-it_logp": "0.98", "consensus_logp": "2.14", "esol_logs": "-4.25", "esol_solubility_mg": "0.0319", "esol_solubility_mol": "0.0000565", "esol_class": "Moderately soluble", "ali_logs": "-4.17", "ali_solubility_mg": "0.0383", "ali_solubility_mol": "0.0000678", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.42", "silicos-it_solubility_mg": "0.00213", "silicos-it_solubility_mol": "0.00000377", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.59", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.81", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.434", "SASA": "762.679", "FOSA": "187.26", "FISA": "215.54", "PISA": "178.89", "WPSA": "180.97", "volume": "1406.14", "donorHB": "3", "accptHB": "9", "dip_2_V": "0.029441", "ACxDN_5_SA": "0.0204391", "glob": "0.795871", "QPpolrz": "47.976", "QPlogPC16": "13.634", "QPlogPoct": "26.715", "QPlogPw": "16.236", "QPlogPo_w": "3.501", "QPlogS": "-6.608", "CIQPlogS": "-8.085", "QPlogHERG": "-5.688", "QPPCaco": "89.523", "QPlogBB": "-1.623", "QPPMDCK": "357.188", "QPlogKp": "-4.286", "IP_eV": "9.181", "EA_eV": "0.82", "metab": "3", "QPlogKhsa": "0.37", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "69.421", "SAfluorine": "180.536", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "4", "Jm": "7.22543E-0" }, { "gkdb_id": "GKRP4-35", "pdb_name": "GKRP4-35", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.005", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1579", "pubchem_id": "118709624", "chembl_id": "CHEMBL3319534", "zinc_id": "ZINC000299830384", "bindingdb id": "BDBM50054106", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(1-ethylpyrazol-4-yl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "CCn1ncc(c1)c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(nc1)N)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C22H23F6N7O3S\/c1-2-34-13-14(10-32-34)17-9-15(20(36,21(23,24)25)22(26,27)28)11-31-19(17)33-5-7-35(8-6-33)39(37,38)16-3-4-18(29)30-12-16\/h3-4,9-13,36H,2,5-8H2,1H3,(H2,29,30)", "inchi-key": "UXYWLSVXCOTUNW-UHFFFAOYSA-N", "molecularformula": "C22H23F6N7O3S", "molecularweight": "579.52", "heavyatoms": "39", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.41", "rotatablebonds": "8", "h-bondacceptors": "13", "h-bonddonors": "2", "molarrefractivity": "133.8", "tpsa": "138.8", "ilogp": "2.56", "xlogp3": "1.94", "wlogp": "5.51", "mlogp": "0.93", "silicos-it_logp": "1.38", "consensus_logp": "2.46", "esol_logs": "-4.45", "esol_solubility_mg": "0.0206", "esol_solubility_mol": "0.0000355", "esol_class": "Moderately soluble", "ali_logs": "-4.48", "ali_solubility_mg": "0.0192", "ali_solubility_mol": "0.0000331", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.81", "silicos-it_solubility_mg": "0.000896", "silicos-it_solubility_mol": "0.00000155", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.46", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.92", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.152", "SASA": "737.584", "FOSA": "197.44", "FISA": "208.56", "PISA": "152.26", "WPSA": "179.31", "volume": "1419.08", "donorHB": "3", "accptHB": "9", "dip_2_V": "0.036045", "ACxDN_5_SA": "0.0211345", "glob": "0.827992", "QPpolrz": "47.597", "QPlogPC16": "13.436", "QPlogPoct": "26.706", "QPlogPw": "15.726", "QPlogPo_w": "3.627", "QPlogS": "-6.032", "CIQPlogS": "-8.367", "QPlogHERG": "-5.041", "QPPCaco": "104.249", "QPlogBB": "-1.447", "QPPMDCK": "412.361", "QPlogKp": "-4.155", "IP_eV": "9.252", "EA_eV": "0.88", "metab": "3", "QPlogKhsa": "0.395", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "71.343", "SAfluorine": "177.323", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "4", "Jm": "3.76969E-0" }, { "gkdb_id": "GKRP4-36", "pdb_name": "GKRP4-36", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.023", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1580", "pubchem_id": "118709625", "chembl_id": "CHEMBL3319535", "zinc_id": "ZINC000299830674", "bindingdb id": "BDBM50054104", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(1-propan-2-ylpyrazol-4-yl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1c1cnn(c1)C(C)C)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C23H25F6N7O3S\/c1-14(2)36-13-15(10-33-36)18-9-16(21(37,22(24,25)26)23(27,28)29)11-32-20(18)34-5-7-35(8-6-34)40(38,39)17-3-4-19(30)31-12-17\/h3-4,9-14,37H,5-8H2,1-2H3,(H2,30,31)", "inchi-key": "XTRFXBHWHPWRRU-UHFFFAOYSA-N", "molecularformula": "C23H25F6N7O3S", "molecularweight": "593.55", "heavyatoms": "40", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.43", "rotatablebonds": "8", "h-bondacceptors": "13", "h-bonddonors": "2", "molarrefractivity": "138.61", "tpsa": "138.8", "ilogp": "2.81", "xlogp3": "2.35", "wlogp": "6.07", "mlogp": "1.13", "silicos-it_logp": "1.61", "consensus_logp": "2.79", "esol_logs": "-4.79", "esol_solubility_mg": "0.00969", "esol_solubility_mol": "0.0000163", "esol_class": "Moderately soluble", "ali_logs": "-4.91", "ali_solubility_mg": "0.00738", "ali_solubility_mol": "0.0000124", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.82", "silicos-it_solubility_mg": "0.000892", "silicos-it_solubility_mol": "0.0000015", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.25", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.03", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.743", "SASA": "722.866", "FOSA": "198.22", "FISA": "196.98", "PISA": "148.34", "WPSA": "179.31", "volume": "1415.36", "donorHB": "3", "accptHB": "9", "dip_2_V": "0.032128", "ACxDN_5_SA": "0.0215648", "glob": "0.843373", "QPpolrz": "47.411", "QPlogPC16": "13.261", "QPlogPoct": "26.588", "QPlogPw": "15.585", "QPlogPo_w": "3.697", "QPlogS": "-5.796", "CIQPlogS": "-8.649", "QPlogHERG": "-4.774", "QPPCaco": "134.23", "QPlogBB": "-1.265", "QPPMDCK": "541.919", "QPlogKp": "-3.955", "IP_eV": "9.262", "EA_eV": "0.928", "metab": "3", "QPlogKhsa": "0.403", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "73.72", "SAfluorine": "177.323", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "4", "Jm": "0.00010522" }, { "gkdb_id": "GKRP4-37", "pdb_name": "GKRP4-37", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.087", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1581", "pubchem_id": "118709626", "chembl_id": "CHEMBL3319536", "zinc_id": "ZINC000299830864", "bindingdb id": "BDBM50054102", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(1-tert-butylpyrazol-4-yl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1c1cnn(c1)C(C)(C)C)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C24H27F6N7O3S\/c1-21(2,3)37-14-15(11-34-37)18-10-16(22(38,23(25,26)27)24(28,29)30)12-33-20(18)35-6-8-36(9-7-35)41(39,40)17-4-5-19(31)32-13-17\/h4-5,10-14,38H,6-9H2,1-3H3,(H2,31,32)", "inchi-key": "YJYSRKFLYXKURK-UHFFFAOYSA-N", "molecularformula": "C24H27F6N7O3S", "molecularweight": "607.57", "heavyatoms": "41", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.46", "rotatablebonds": "8", "h-bondacceptors": "13", "h-bonddonors": "2", "molarrefractivity": "143.3", "tpsa": "138.8", "ilogp": "2.72", "xlogp3": "2.53", "wlogp": "6.24", "mlogp": "1.34", "silicos-it_logp": "1.85", "consensus_logp": "2.94", "esol_logs": "-4.98", "esol_solubility_mg": "0.00637", "esol_solubility_mol": "0.0000105", "esol_class": "Moderately soluble", "ali_logs": "-5.09", "ali_solubility_mg": "0.00491", "ali_solubility_mol": "0.00000808", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.19", "silicos-it_solubility_mg": "0.00039", "silicos-it_solubility_mol": "0.000000643", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.21", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "2", "muegge_violations": "2", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.15", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "11.432", "SASA": "814.68", "FOSA": "297.32", "FISA": "194.80", "PISA": "143.15", "WPSA": "179.4", "volume": "1545.93", "donorHB": "3", "accptHB": "8.5", "dip_2_V": "0.084538", "ACxDN_5_SA": "0.0180714", "glob": "0.793667", "QPpolrz": "52.587", "QPlogPC16": "14.543", "QPlogPoct": "28.656", "QPlogPw": "15.264", "QPlogPo_w": "4.647", "QPlogS": "-7.449", "CIQPlogS": "-9.129", "QPlogHERG": "-5.553", "QPPCaco": "140.796", "QPlogBB": "-1.48", "QPPMDCK": "571.252", "QPlogKp": "-3.933", "IP_eV": "9.078", "EA_eV": "0.839", "metab": "3", "QPlogKhsa": "0.764", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "79.652", "SAfluorine": "177.41", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "4", "Jm": "2.52026E-0" }, { "gkdb_id": "GKRP4-38", "pdb_name": "GKRP4-38", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.04", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1582", "pubchem_id": "118709627", "chembl_id": "CHEMBL3319537", "zinc_id": "ZINC000299826864", "bindingdb id": "BDBM50054101", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(1,5-dimethylpyrazol-4-yl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1c1cnn(c1C)C)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C22H23F6N7O3S\/c1-13-17(12-32-33(13)2)16-9-14(20(36,21(23,24)25)22(26,27)28)10-31-19(16)34-5-7-35(8-6-34)39(37,38)15-3-4-18(29)30-11-15\/h3-4,9-12,36H,5-8H2,1-2H3,(H2,29,30)", "inchi-key": "IHIWYRPASJOQTM-UHFFFAOYSA-N", "molecularformula": "C22H23F6N7O3S", "molecularweight": "579.52", "heavyatoms": "39", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.41", "rotatablebonds": "7", "h-bondacceptors": "13", "h-bonddonors": "2", "molarrefractivity": "133.96", "tpsa": "138.8", "ilogp": "2.54", "xlogp3": "2.04", "wlogp": "5.33", "mlogp": "0.93", "silicos-it_logp": "1.51", "consensus_logp": "2.47", "esol_logs": "-4.58", "esol_solubility_mg": "0.0153", "esol_solubility_mol": "0.0000264", "esol_class": "Moderately soluble", "ali_logs": "-4.58", "ali_solubility_mg": "0.0151", "ali_solubility_mol": "0.0000261", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.79", "silicos-it_solubility_mg": "0.000933", "silicos-it_solubility_mol": "0.00000161", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.39", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.94", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.584", "SASA": "802.258", "FOSA": "254.13", "FISA": "222.01", "PISA": "147.78", "WPSA": "178.33", "volume": "1469.11", "donorHB": "3", "accptHB": "8.5", "dip_2_V": "0.029503", "ACxDN_5_SA": "0.0183512", "glob": "0.779031", "QPpolrz": "50.199", "QPlogPC16": "14.145", "QPlogPoct": "27.132", "QPlogPw": "15.67", "QPlogPo_w": "3.971", "QPlogS": "-7.4", "CIQPlogS": "-8.562", "QPlogHERG": "-5.812", "QPPCaco": "77.727", "QPlogBB": "-1.799", "QPPMDCK": "296.545", "QPlogKp": "-4.515", "IP_eV": "9.06", "EA_eV": "0.797", "metab": "4", "QPlogKhsa": "0.596", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "71.078", "SAfluorine": "177.883", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "4", "Jm": "7.06382E-0" }, { "gkdb_id": "GKRP4-39", "pdb_name": "GKRP4-39", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 30", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1583", "pubchem_id": "118709628", "chembl_id": "CHEMBL3319538", "zinc_id": "ZINC000299830443", "bindingdb id": "BDBM50054100", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Cn1nc(c(c1)c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(nc1)N)C(C(F)(F)F)(C(F)(F)F)O)C(F)(F)F", "inchi": "InChI=1S\/C22H20F9N7O3S\/c1-36-11-15(17(35-36)20(23,24)25)14-8-12(19(39,21(26,27)28)22(29,30)31)9-34-18(14)37-4-6-38(7-5-37)42(40,41)13-2-3-16(32)33-10-13\/h2-3,8-11,39H,4-7H2,1H3,(H2,32,33)", "inchi-key": "VLJLOCMHMHDVCX-UHFFFAOYSA-N", "molecularformula": "C22H20F9N7O3S", "molecularweight": "633.49", "heavyatoms": "42", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.41", "rotatablebonds": "8", "h-bondacceptors": "16", "h-bonddonors": "2", "molarrefractivity": "134", "tpsa": "138.8", "ilogp": "2.9", "xlogp3": "2.56", "wlogp": "7.19", "mlogp": "1.5", "silicos-it_logp": "2.11", "consensus_logp": "3.25", "esol_logs": "-5.15", "esol_solubility_mg": "0.00446", "esol_solubility_mol": "0.00000705", "esol_class": "Moderately soluble", "ali_logs": "-5.12", "ali_solubility_mg": "0.00477", "ali_solubility_mol": "0.00000752", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.22", "silicos-it_solubility_mg": "0.000382", "silicos-it_solubility_mol": "0.000000603", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.35", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "2", "muegge_violations": "2", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.01", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "3.98", "SASA": "790.009", "FOSA": "182.94", "FISA": "206.58", "PISA": "153.59", "WPSA": "246.88", "volume": "1481.80", "donorHB": "3", "accptHB": "9", "dip_2_V": "0.010691", "ACxDN_5_SA": "0.019732", "glob": "0.795658", "QPpolrz": "50.762", "QPlogPC16": "13.66", "QPlogPoct": "27.702", "QPlogPw": "16.092", "QPlogPo_w": "4.247", "QPlogS": "-7.342", "CIQPlogS": "-9.457", "QPlogHERG": "-5.571", "QPPCaco": "108.846", "QPlogBB": "-1.368", "QPPMDCK": "1013.15", "QPlogKp": "-4.21", "IP_eV": "9.204", "EA_eV": "0.838", "metab": "3", "QPlogKhsa": "0.559", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "75.309", "SAfluorine": "246.09", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "4", "Jm": "1.77623E-0" }, { "gkdb_id": "GKRP4-40", "pdb_name": "GKRP4-40", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.019", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1584", "pubchem_id": "118709629", "chembl_id": "CHEMBL3319539", "zinc_id": "ZINC000299829140", "bindingdb id": "BDBM50054099", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(furan-3-yl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1c1ccoc1)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C21H19F6N5O4S\/c22-20(23,24)19(33,21(25,26)27)14-9-16(13-3-8-36-12-13)18(30-10-14)31-4-6-32(7-5-31)37(34,35)15-1-2-17(28)29-11-15\/h1-3,8-12,33H,4-7H2,(H2,28,29)", "inchi-key": "QGQJZMHESTYQND-UHFFFAOYSA-N", "molecularformula": "C21H19F6N5O4S", "molecularweight": "551.46", "heavyatoms": "37", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.33", "rotatablebonds": "7", "h-bondacceptors": "13", "h-bonddonors": "2", "molarrefractivity": "124.21", "tpsa": "134.1", "ilogp": "2.51", "xlogp3": "2.4", "wlogp": "5.88", "mlogp": "0.68", "silicos-it_logp": "1.92", "consensus_logp": "2.68", "esol_logs": "-4.65", "esol_solubility_mg": "0.0124", "esol_solubility_mol": "0.0000224", "esol_class": "Moderately soluble", "ali_logs": "-4.86", "ali_solubility_mg": "0.00763", "ali_solubility_mol": "0.0000138", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.26", "silicos-it_solubility_mg": "0.000306", "silicos-it_solubility_mol": "0.000000555", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.96", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.84", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.283", "SASA": "717.411", "FOSA": "106.85", "FISA": "190.18", "PISA": "239.40", "WPSA": "180.97", "volume": "1324.45", "donorHB": "3", "accptHB": "8", "dip_2_V": "0.040046", "ACxDN_5_SA": "0.0193145", "glob": "0.812997", "QPpolrz": "45.285", "QPlogPC16": "13.075", "QPlogPoct": "25.399", "QPlogPw": "15.381", "QPlogPo_w": "3.651", "QPlogS": "-6.161", "CIQPlogS": "-8.191", "QPlogHERG": "-5.7", "QPPCaco": "155.749", "QPlogBB": "-1.272", "QPPMDCK": "649.888", "QPlogKp": "-3.605", "IP_eV": "9.152", "EA_eV": "0.879", "metab": "4", "QPlogKhsa": "0.351", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "74.608", "SAfluorine": "180.536", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "4", "Jm": "9.44359E-0" }, { "gkdb_id": "GKRP4-41", "pdb_name": "GKRP4-41", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.005", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1585", "pubchem_id": "118709630", "chembl_id": "CHEMBL3319540", "zinc_id": "ZINC000299825435", "bindingdb id": "BDBM50054097", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(4-methylthiophen-2-yl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Cc1csc(c1)c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(nc1)N)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C22H21F6N5O3S2\/c1-13-8-17(37-12-13)16-9-14(20(34,21(23,24)25)22(26,27)28)10-31-19(16)32-4-6-33(7-5-32)38(35,36)15-2-3-18(29)30-11-15\/h2-3,8-12,34H,4-7H2,1H3,(H2,29,30)", "inchi-key": "CPHFZQDJCSXZMD-UHFFFAOYSA-N", "molecularformula": "C22H21F6N5O3S2", "molecularweight": "581.55", "heavyatoms": "38", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.36", "rotatablebonds": "7", "h-bondacceptors": "12", "h-bonddonors": "2", "molarrefractivity": "134.79", "tpsa": "149.2", "ilogp": "2.61", "xlogp3": "3.41", "wlogp": "6.66", "mlogp": "1.67", "silicos-it_logp": "3.7", "consensus_logp": "3.61", "esol_logs": "-5.46", "esol_solubility_mg": "0.002", "esol_solubility_mol": "0.00000344", "esol_class": "Moderately soluble", "ali_logs": "-6.22", "ali_solubility_mg": "0.000347", "ali_solubility_mol": "0.000000596", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.66", "silicos-it_solubility_mg": "0.000127", "silicos-it_solubility_mol": "0.000000219", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.43", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.98", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.557", "SASA": "784.883", "FOSA": "195.55", "FISA": "189.99", "PISA": "207.41", "WPSA": "191.92", "volume": "1432.89", "donorHB": "3", "accptHB": "7.5", "dip_2_V": "0.039857", "ACxDN_5_SA": "0.0165507", "glob": "0.783133", "QPpolrz": "49.319", "QPlogPC16": "14.04", "QPlogPoct": "26.439", "QPlogPw": "14.836", "QPlogPo_w": "4.485", "QPlogS": "-7.473", "CIQPlogS": "-8.994", "QPlogHERG": "-6.03", "QPPCaco": "156.382", "QPlogBB": "-1.392", "QPPMDCK": "749.375", "QPlogKp": "-3.714", "IP_eV": "9.118", "EA_eV": "1.14", "metab": "5", "QPlogKhsa": "0.68", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "79.522", "SAfluorine": "180.536", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "23", "noncon": "4", "Jm": "3.77665E-0" }, { "gkdb_id": "GKRP4-42", "pdb_name": "GKRP4-42", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.007", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1586", "pubchem_id": "118709631", "chembl_id": "CHEMBL3319541", "zinc_id": "ZINC000299830019", "bindingdb id": "BDBM50054094", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-phenylpyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1c1ccccc1)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C23H21F6N5O3S\/c24-22(25,26)21(35,23(27,28)29)16-12-18(15-4-2-1-3-5-15)20(32-13-16)33-8-10-34(11-9-33)38(36,37)17-6-7-19(30)31-14-17\/h1-7,12-14,35H,8-11H2,(H2,30,31)", "inchi-key": "URQVTYSNQGHKQX-UHFFFAOYSA-N", "molecularformula": "C23H21F6N5O3S", "molecularweight": "561.5", "heavyatoms": "38", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.3", "rotatablebonds": "7", "h-bondacceptors": "12", "h-bonddonors": "2", "molarrefractivity": "131.95", "tpsa": "121.0", "ilogp": "3.03", "xlogp3": "3.33", "wlogp": "6.29", "mlogp": "1.83", "silicos-it_logp": "2.52", "consensus_logp": "3.4", "esol_logs": "-5.31", "esol_solubility_mg": "0.00276", "esol_solubility_mol": "0.00000492", "esol_class": "Moderately soluble", "ali_logs": "-5.55", "ali_solubility_mg": "0.00159", "ali_solubility_mol": "0.00000283", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.03", "silicos-it_solubility_mg": "0.0000525", "silicos-it_solubility_mol": "9.35E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.36", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.73", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.22", "SASA": "764.774", "FOSA": "101.89", "FISA": "189.84", "PISA": "292.57", "WPSA": "180.45", "volume": "1405.47", "donorHB": "3", "accptHB": "7.5", "dip_2_V": "0.019386", "ACxDN_5_SA": "0.0169859", "glob": "0.793439", "QPpolrz": "48.393", "QPlogPC16": "14.262", "QPlogPoct": "25.922", "QPlogPw": "15.141", "QPlogPo_w": "4.383", "QPlogS": "-6.923", "CIQPlogS": "-8.647", "QPlogHERG": "-6.27", "QPPCaco": "156.879", "QPlogBB": "-1.426", "QPPMDCK": "650.712", "QPlogKp": "-3.316", "IP_eV": "9.114", "EA_eV": "0.877", "metab": "3", "QPlogKhsa": "0.577", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "78.946", "SAfluorine": "180.024", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "24", "noncon": "4", "Jm": "3.24243E-0" }, { "gkdb_id": "GKRP4-43", "pdb_name": "GKRP4-43", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.007", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1587", "pubchem_id": "118709632", "chembl_id": "CHEMBL3319542", "zinc_id": "ZINC000299826482", "bindingdb id": "BDBM50054063", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(2-fluorophenyl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1c1ccccc1F)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C23H20F7N5O3S\/c24-18-4-2-1-3-16(18)17-11-14(21(36,22(25,26)27)23(28,29)30)12-33-20(17)34-7-9-35(10-8-34)39(37,38)15-5-6-19(31)32-13-15\/h1-6,11-13,36H,7-10H2,(H2,31,32)", "inchi-key": "GPBYNXURULUSCD-UHFFFAOYSA-N", "molecularformula": "C23H20F7N5O3S", "molecularweight": "579.49", "heavyatoms": "39", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.3", "rotatablebonds": "7", "h-bondacceptors": "13", "h-bonddonors": "2", "molarrefractivity": "131.91", "tpsa": "121.0", "ilogp": "2.9", "xlogp3": "3.43", "wlogp": "6.85", "mlogp": "2.2", "silicos-it_logp": "2.96", "consensus_logp": "3.67", "esol_logs": "-5.47", "esol_solubility_mg": "0.00195", "esol_solubility_mol": "0.00000336", "esol_class": "Moderately soluble", "ali_logs": "-5.65", "ali_solubility_mg": "0.00129", "ali_solubility_mol": "0.00000223", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.29", "silicos-it_solubility_mg": "0.0000301", "silicos-it_solubility_mol": "5.19E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.4", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.76", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.838", "SASA": "771.667", "FOSA": "105.26", "FISA": "186.98", "PISA": "282.85", "WPSA": "196.55", "volume": "1426.22", "donorHB": "3", "accptHB": "7.5", "dip_2_V": "0.032780", "ACxDN_5_SA": "0.0168342", "glob": "0.794072", "QPpolrz": "49.13", "QPlogPC16": "14.256", "QPlogPoct": "26.424", "QPlogPw": "15.078", "QPlogPo_w": "4.581", "QPlogS": "-7.108", "CIQPlogS": "-9.012", "QPlogHERG": "-6.213", "QPPCaco": "167.003", "QPlogBB": "-1.353", "QPPMDCK": "853.003", "QPlogKp": "-3.297", "IP_eV": "9.136", "EA_eV": "0.866", "metab": "3", "QPlogKhsa": "0.631", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "80.594", "SAfluorine": "196.115", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "24", "noncon": "4", "Jm": "2.27761E-0" }, { "gkdb_id": "GKRP4-44", "pdb_name": "GKRP4-44", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.008", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1588", "pubchem_id": "118709633", "chembl_id": "CHEMBL3319543", "zinc_id": "ZINC000299830514", "bindingdb id": "BDBM50054059", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(3-fluorophenyl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Fc1cccc(c1)c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(nc1)N)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C23H20F7N5O3S\/c24-16-3-1-2-14(10-16)18-11-15(21(36,22(25,26)27)23(28,29)30)12-33-20(18)34-6-8-35(9-7-34)39(37,38)17-4-5-19(31)32-13-17\/h1-5,10-13,36H,6-9H2,(H2,31,32)", "inchi-key": "WIKMNRFTFYWDSY-UHFFFAOYSA-N", "molecularformula": "C23H20F7N5O3S", "molecularweight": "579.49", "heavyatoms": "39", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.3", "rotatablebonds": "7", "h-bondacceptors": "13", "h-bonddonors": "2", "molarrefractivity": "131.91", "tpsa": "121.0", "ilogp": "2.15", "xlogp3": "3.43", "wlogp": "6.85", "mlogp": "2.2", "silicos-it_logp": "2.96", "consensus_logp": "3.52", "esol_logs": "-5.47", "esol_solubility_mg": "0.00195", "esol_solubility_mol": "0.00000336", "esol_class": "Moderately soluble", "ali_logs": "-5.65", "ali_solubility_mg": "0.00129", "ali_solubility_mol": "0.00000223", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.29", "silicos-it_solubility_mg": "0.0000301", "silicos-it_solubility_mol": "5.19E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.4", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.72", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.601", "SASA": "781.57", "FOSA": "105.27", "FISA": "186.81", "PISA": "265.15", "WPSA": "224.32", "volume": "1436.15", "donorHB": "3", "accptHB": "7.5", "dip_2_V": "0.021846", "ACxDN_5_SA": "0.0166209", "glob": "0.787647", "QPpolrz": "49.358", "QPlogPC16": "14.073", "QPlogPoct": "26.435", "QPlogPw": "14.99", "QPlogPo_w": "4.723", "QPlogS": "-7.396", "CIQPlogS": "-9.012", "QPlogHERG": "-6.233", "QPPCaco": "167.623", "QPlogBB": "-1.315", "QPPMDCK": "1215.57", "QPlogKp": "-3.356", "IP_eV": "9.109", "EA_eV": "0.982", "metab": "3", "QPlogKhsa": "0.65", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "81.453", "SAfluorine": "223.88", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "24", "noncon": "4", "Jm": "1.0254E-05" }, { "gkdb_id": "GKRP4-45", "pdb_name": "GKRP4-45", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.011", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1589", "pubchem_id": "118709634", "chembl_id": "CHEMBL3317472", "zinc_id": "ZINC000299835858", "bindingdb id": "BDBM50054058", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(4-fluorophenyl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Fc1ccc(cc1)c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(nc1)N)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C23H20F7N5O3S\/c24-16-3-1-14(2-4-16)18-11-15(21(36,22(25,26)27)23(28,29)30)12-33-20(18)34-7-9-35(10-8-34)39(37,38)17-5-6-19(31)32-13-17\/h1-6,11-13,36H,7-10H2,(H2,31,32)", "inchi-key": "YTKYNGHWYRRABN-UHFFFAOYSA-N", "molecularformula": "C23H20F7N5O3S", "molecularweight": "579.49", "heavyatoms": "39", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.3", "rotatablebonds": "7", "h-bondacceptors": "13", "h-bonddonors": "2", "molarrefractivity": "131.91", "tpsa": "121.0", "ilogp": "2.7", "xlogp3": "3.43", "wlogp": "6.85", "mlogp": "2.2", "silicos-it_logp": "2.96", "consensus_logp": "3.63", "esol_logs": "-5.47", "esol_solubility_mg": "0.00195", "esol_solubility_mol": "0.00000336", "esol_class": "Moderately soluble", "ali_logs": "-5.65", "ali_solubility_mg": "0.00129", "ali_solubility_mol": "0.00000223", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.29", "silicos-it_solubility_mg": "0.0000301", "silicos-it_solubility_mol": "5.19E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.4", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.76", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.582", "SASA": "773.809", "FOSA": "102.04", "FISA": "189.84", "PISA": "254.67", "WPSA": "227.23", "volume": "1421.58", "donorHB": "3", "accptHB": "7.5", "dip_2_V": "0.030478", "ACxDN_5_SA": "0.0167876", "glob": "0.790157", "QPpolrz": "48.675", "QPlogPC16": "13.855", "QPlogPoct": "26.334", "QPlogPw": "14.922", "QPlogPo_w": "4.613", "QPlogS": "-7.278", "CIQPlogS": "-9.012", "QPlogHERG": "-6.142", "QPPCaco": "156.879", "QPlogBB": "-1.328", "QPPMDCK": "1173.95", "QPlogKp": "-3.449", "IP_eV": "9.138", "EA_eV": "0.996", "metab": "3", "QPlogKhsa": "0.615", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "80.295", "SAfluorine": "226.804", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "24", "noncon": "4", "Jm": "1.08583E-0" }, { "gkdb_id": "GKRP4-46", "pdb_name": "GKRP4-46", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.006", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1590", "pubchem_id": "118709635", "chembl_id": "CHEMBL3319544", "zinc_id": "ZINC000299828645", "bindingdb id": "BDBM50054057", "iupac name": "2-[2-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridin-3-yl]phenol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1c1ccccc1O)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C23H21F6N5O4S\/c24-22(25,26)21(36,23(27,28)29)14-11-17(16-3-1-2-4-18(16)35)20(32-12-14)33-7-9-34(10-8-33)39(37,38)15-5-6-19(30)31-13-15\/h1-6,11-13,35-36H,7-10H2,(H2,30,31)", "inchi-key": "OGOGMCHKKXEGPD-UHFFFAOYSA-N", "molecularformula": "C23H21F6N5O4S", "molecularweight": "577.5", "heavyatoms": "39", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.3", "rotatablebonds": "7", "h-bondacceptors": "13", "h-bonddonors": "3", "molarrefractivity": "133.97", "tpsa": "141.2", "ilogp": "2.71", "xlogp3": "2.98", "wlogp": "5.99", "mlogp": "1.32", "silicos-it_logp": "2.06", "consensus_logp": "3.01", "esol_logs": "-5.18", "esol_solubility_mg": "0.00384", "esol_solubility_mol": "0.00000665", "esol_class": "Moderately soluble", "ali_logs": "-5.61", "ali_solubility_mg": "0.00142", "ali_solubility_mol": "0.00000245", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.43", "silicos-it_solubility_mg": "0.000213", "silicos-it_solubility_mol": "0.000000368", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.71", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.83", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.698", "SASA": "734.344", "FOSA": "93.694", "FISA": "219.75", "PISA": "247.25", "WPSA": "173.64", "volume": "1400.03", "donorHB": "4", "accptHB": "8.25", "dip_2_V": "0.067172", "ACxDN_5_SA": "0.022469", "glob": "0.824185", "QPpolrz": "47.1", "QPlogPC16": "14.289", "QPlogPoct": "28.13", "QPlogPw": "16.944", "QPlogPo_w": "3.639", "QPlogS": "-5.907", "CIQPlogS": "-8.567", "QPlogHERG": "-5.556", "QPPCaco": "81.659", "QPlogBB": "-1.649", "QPPMDCK": "294.823", "QPlogKp": "-3.93", "IP_eV": "9.216", "EA_eV": "0.758", "metab": "4", "QPlogKhsa": "0.371", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "69.518", "SAfluorine": "171.652", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "24", "noncon": "4", "Jm": "8.38924E-0" }, { "gkdb_id": "GKRP4-47", "pdb_name": "GKRP4-47", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.309", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1591", "pubchem_id": "118709636", "chembl_id": "CHEMBL3319545", "zinc_id": "ZINC000299824124", "bindingdb id": "BDBM50054056", "iupac name": "N-[3-[2-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridin-3-yl]phenyl]methanesulfonamide", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1c1cccc(c1)NS(=O)(=O)C)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C24H24F6N6O5S2\/c1-42(38,39)34-17-4-2-3-15(11-17)19-12-16(22(37,23(25,26)27)24(28,29)30)13-33-21(19)35-7-9-36(10-8-35)43(40,41)18-5-6-20(31)32-14-18\/h2-6,11-14,34,37H,7-10H2,1H3,(H2,31,32)", "inchi-key": "ATKAJHQISJLDPF-UHFFFAOYSA-N", "molecularformula": "C24H24F6N6O5S2", "molecularweight": "654.6", "heavyatoms": "43", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.33", "rotatablebonds": "9", "h-bondacceptors": "14", "h-bonddonors": "3", "molarrefractivity": "150.22", "tpsa": "175.5", "ilogp": "2.97", "xlogp3": "2.3", "wlogp": "6.55", "mlogp": "0.66", "silicos-it_logp": "1.17", "consensus_logp": "2.73", "esol_logs": "-5.06", "esol_solubility_mg": "0.00566", "esol_solubility_mol": "0.00000864", "esol_class": "Moderately soluble", "ali_logs": "-5.63", "ali_solubility_mg": "0.00155", "ali_solubility_mol": "0.00000237", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.27", "silicos-it_solubility_mg": "0.0000353", "silicos-it_solubility_mol": "0.000000054", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.66", "lipinski_violations": "2", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "3", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.09", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "3.432", "SASA": "848.563", "FOSA": "184.18", "FISA": "236.75", "PISA": "246.63", "WPSA": "180.98", "volume": "1592.63", "donorHB": "4", "accptHB": "12", "dip_2_V": "0.007395", "ACxDN_5_SA": "0.0282831", "glob": "0.777245", "QPpolrz": "54.16", "QPlogPC16": "16.303", "QPlogPoct": "31.742", "QPlogPw": "20.806", "QPlogPo_w": "3.237", "QPlogS": "-6.559", "CIQPlogS": "-8.663", "QPlogHERG": "-6.313", "QPPCaco": "56.33", "QPlogBB": "-2.148", "QPPMDCK": "216.521", "QPlogKp": "-4.15", "IP_eV": "8.957", "EA_eV": "0.713", "metab": "3", "QPlogKhsa": "0.137", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "51.318", "SAfluorine": "180.024", "SAamideO": "0", "NandO": "11", "RuleOfThree": "1", "in34": "0", "in56": "24", "noncon": "4", "Jm": "1.27994E-0" }, { "gkdb_id": "GKRP4-48", "pdb_name": "GKRP4-48", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.05", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1592", "pubchem_id": "118709637", "chembl_id": "CHEMBL3319546", "zinc_id": "ZINC000299829946", "bindingdb id": "BDBM50054055", "iupac name": "3-[2-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridin-3-yl]benzamide", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1c1cccc(c1)C(=O)N)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C24H22F6N6O4S\/c25-23(26,27)22(38,24(28,29)30)16-11-18(14-2-1-3-15(10-14)20(32)37)21(34-12-16)35-6-8-36(9-7-35)41(39,40)17-4-5-19(31)33-13-17\/h1-5,10-13,38H,6-9H2,(H2,31,33)(H2,32,37)", "inchi-key": "TZUUGDAFBFAIPJ-UHFFFAOYSA-N", "molecularformula": "C24H22F6N6O4S", "molecularweight": "604.52", "heavyatoms": "41", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.29", "rotatablebonds": "8", "h-bondacceptors": "13", "h-bonddonors": "3", "molarrefractivity": "140.04", "tpsa": "164.1", "ilogp": "2.45", "xlogp3": "2.21", "wlogp": "5.39", "mlogp": "1.09", "silicos-it_logp": "1.78", "consensus_logp": "2.58", "esol_logs": "-4.78", "esol_solubility_mg": "0.0101", "esol_solubility_mol": "0.0000167", "esol_class": "Moderately soluble", "ali_logs": "-5.29", "ali_solubility_mg": "0.00309", "ali_solubility_mol": "0.00000512", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.56", "silicos-it_solubility_mg": "0.000165", "silicos-it_solubility_mol": "0.000000274", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.42", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "3", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.91", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "Yes", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.975", "SASA": "806.511", "FOSA": "102.61", "FISA": "283.33", "PISA": "243.93", "WPSA": "176.62", "volume": "1498.79", "donorHB": "5", "accptHB": "10", "dip_2_V": "0.080371", "ACxDN_5_SA": "0.0277252", "glob": "0.785323", "QPpolrz": "51.02", "QPlogPC16": "15.954", "QPlogPoct": "32.262", "QPlogPw": "20.717", "QPlogPo_w": "2.932", "QPlogS": "-6.496", "CIQPlogS": "-8.329", "QPlogHERG": "-6.169", "QPPCaco": "20.373", "QPlogBB": "-2.548", "QPPMDCK": "68.262", "QPlogKp": "-5.114", "IP_eV": "9.106", "EA_eV": "0.929", "metab": "4", "QPlogKhsa": "0.233", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "54.584", "SAfluorine": "176.182", "SAamideO": "0", "NandO": "10", "RuleOfThree": "2", "in34": "0", "in56": "24", "noncon": "4", "Jm": "1.48581E-0" }, { "gkdb_id": "GKRP4-49", "pdb_name": "GKRP4-49", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.042", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1593", "pubchem_id": "118709638", "chembl_id": "CHEMBL3319547", "zinc_id": "ZINC000299825639", "bindingdb id": "BDBM50054054", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(4-methylsulfonylphenyl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1c1ccc(cc1)S(=O)(=O)C)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C24H23F6N5O5S2\/c1-41(37,38)17-4-2-15(3-5-17)19-12-16(22(36,23(25,26)27)24(28,29)30)13-33-21(19)34-8-10-35(11-9-34)42(39,40)18-6-7-20(31)32-14-18\/h2-7,12-14,36H,8-11H2,1H3,(H2,31,32)", "inchi-key": "DQCSAQAYLJJUSA-UHFFFAOYSA-N", "molecularformula": "C24H23F6N5O5S2", "molecularweight": "639.59", "heavyatoms": "42", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.33", "rotatablebonds": "8", "h-bondacceptors": "14", "h-bonddonors": "2", "molarrefractivity": "145.04", "tpsa": "163.5", "ilogp": "2.53", "xlogp3": "2.57", "wlogp": "6.77", "mlogp": "1.43", "silicos-it_logp": "1.94", "consensus_logp": "3.05", "esol_logs": "-5.21", "esol_solubility_mg": "0.00391", "esol_solubility_mol": "0.00000611", "esol_class": "Moderately soluble", "ali_logs": "-5.65", "ali_solubility_mg": "0.00142", "ali_solubility_mol": "0.00000223", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.24", "silicos-it_solubility_mg": "0.0000371", "silicos-it_solubility_mol": "5.79E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.38", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "3", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.98", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "11.118", "SASA": "852.813", "FOSA": "179.97", "FISA": "267.57", "PISA": "224.19", "WPSA": "181.08", "volume": "1576.11", "donorHB": "3", "accptHB": "11.5", "dip_2_V": "0.078432", "ACxDN_5_SA": "0.0233563", "glob": "0.768014", "QPpolrz": "53.926", "QPlogPC16": "16.058", "QPlogPoct": "31.004", "QPlogPw": "19.136", "QPlogPo_w": "3.215", "QPlogS": "-6.973", "CIQPlogS": "-8.647", "QPlogHERG": "-6.355", "QPPCaco": "28.743", "QPlogBB": "-2.499", "QPPMDCK": "104.753", "QPlogKp": "-4.893", "IP_eV": "9.126", "EA_eV": "1.175", "metab": "3", "QPlogKhsa": "0.236", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "58.916", "SAfluorine": "180.024", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "24", "noncon": "4", "Jm": "8.69902E-0" }, { "gkdb_id": "GKRP4-50", "pdb_name": "GKRP4-50", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.021", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1594", "pubchem_id": "118709639", "chembl_id": "CHEMBL3319548", "zinc_id": "ZINC000299825574", "bindingdb id": "BDBM50054053", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-pyridin-4-ylpyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1c1ccncc1)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C22H20F6N6O3S\/c23-21(24,25)20(35,22(26,27)28)15-11-17(14-3-5-30-6-4-14)19(32-12-15)33-7-9-34(10-8-33)38(36,37)16-1-2-18(29)31-13-16\/h1-6,11-13,35H,7-10H2,(H2,29,31)", "inchi-key": "DKPWAWBSOXIVBW-UHFFFAOYSA-N", "molecularformula": "C22H20F6N6O3S", "molecularweight": "562.49", "heavyatoms": "38", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.32", "rotatablebonds": "7", "h-bondacceptors": "13", "h-bonddonors": "2", "molarrefractivity": "129.74", "tpsa": "133.9", "ilogp": "2.51", "xlogp3": "2.26", "wlogp": "5.68", "mlogp": "0.85", "silicos-it_logp": "1.97", "consensus_logp": "2.65", "esol_logs": "-4.64", "esol_solubility_mg": "0.0129", "esol_solubility_mol": "0.0000229", "esol_class": "Moderately soluble", "ali_logs": "-4.71", "ali_solubility_mg": "0.011", "ali_solubility_mol": "0.0000196", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.66", "silicos-it_solubility_mg": "0.000124", "silicos-it_solubility_mol": "0.000000221", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.13", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.74", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.789", "SASA": "755.901", "FOSA": "101.98", "FISA": "218.12", "PISA": "255.29", "WPSA": "180.50", "volume": "1393.42", "donorHB": "3", "accptHB": "9", "dip_2_V": "0.033076", "ACxDN_5_SA": "0.0206223", "glob": "0.798156", "QPpolrz": "47.554", "QPlogPC16": "14.067", "QPlogPoct": "26.724", "QPlogPw": "16.536", "QPlogPo_w": "3.496", "QPlogS": "-6.333", "CIQPlogS": "-8.085", "QPlogHERG": "-6.016", "QPPCaco": "84.613", "QPlogBB": "-1.698", "QPPMDCK": "334.054", "QPlogKp": "-3.968", "IP_eV": "9.144", "EA_eV": "1.063", "metab": "5", "QPlogKhsa": "0.298", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "68.953", "SAfluorine": "180.069", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "24", "noncon": "4", "Jm": "2.81223E-0" }, { "gkdb_id": "GKRP4-51", "pdb_name": "GKRP4-51", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.005", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "PDB ID: 4OLH", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1595", "pubchem_id": "73332001", "chembl_id": "CHEMBL3319549", "zinc_id": "ZINC000098208274", "bindingdb id": "BDBM50054052", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-pyridin-3-ylpyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1c1cccnc1)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C22H20F6N6O3S\/c23-21(24,25)20(35,22(26,27)28)15-10-17(14-2-1-5-30-11-14)19(32-12-15)33-6-8-34(9-7-33)38(36,37)16-3-4-18(29)31-13-16\/h1-5,10-13,35H,6-9H2,(H2,29,31)", "inchi-key": "WSCXEOSPTMGMGQ-UHFFFAOYSA-N", "molecularformula": "C22H20F6N6O3S", "molecularweight": "562.49", "heavyatoms": "38", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.32", "rotatablebonds": "7", "h-bondacceptors": "13", "h-bonddonors": "2", "molarrefractivity": "129.74", "tpsa": "133.9", "ilogp": "2.34", "xlogp3": "2.26", "wlogp": "5.68", "mlogp": "0.85", "silicos-it_logp": "1.97", "consensus_logp": "2.62", "esol_logs": "-4.64", "esol_solubility_mg": "0.0129", "esol_solubility_mol": "0.0000229", "esol_class": "Moderately soluble", "ali_logs": "-4.71", "ali_solubility_mg": "0.011", "ali_solubility_mol": "0.0000196", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.66", "silicos-it_solubility_mg": "0.000124", "silicos-it_solubility_mol": "0.000000221", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.13", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.75", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.072", "SASA": "765.914", "FOSA": "106.70", "FISA": "215.19", "PISA": "267.40", "WPSA": "176.61", "volume": "1406.85", "donorHB": "3", "accptHB": "9", "dip_2_V": "0.046309", "ACxDN_5_SA": "0.0203527", "glob": "0.792778", "QPpolrz": "48.208", "QPlogPC16": "14.304", "QPlogPoct": "27.099", "QPlogPw": "16.622", "QPlogPo_w": "3.591", "QPlogS": "-6.479", "CIQPlogS": "-8.085", "QPlogHERG": "-6.16", "QPPCaco": "90.199", "QPlogBB": "-1.708", "QPPMDCK": "340.827", "QPlogKp": "-3.871", "IP_eV": "9.157", "EA_eV": "0.974", "metab": "5", "QPlogKhsa": "0.326", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "70.008", "SAfluorine": "176.171", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "24", "noncon": "4", "Jm": "2.51086E-0" }, { "gkdb_id": "GKRP4-52", "pdb_name": "GKRP4-52", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.024", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1596", "pubchem_id": "118709640", "chembl_id": "CHEMBL3319550", "zinc_id": "ZINC000299827423", "bindingdb id": "BDBM50054051", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(4-fluoropyridin-3-yl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1c1cnccc1F)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C22H19F7N6O3S\/c23-17-3-4-31-12-16(17)15-9-13(20(36,21(24,25)26)22(27,28)29)10-33-19(15)34-5-7-35(8-6-34)39(37,38)14-1-2-18(30)32-11-14\/h1-4,9-12,36H,5-8H2,(H2,30,32)", "inchi-key": "JBLAWJGQYWDPGI-UHFFFAOYSA-N", "molecularformula": "C22H19F7N6O3S", "molecularweight": "580.48", "heavyatoms": "39", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.32", "rotatablebonds": "7", "h-bondacceptors": "14", "h-bonddonors": "2", "molarrefractivity": "129.7", "tpsa": "133.9", "ilogp": "2.57", "xlogp3": "2.36", "wlogp": "6.24", "mlogp": "1.22", "silicos-it_logp": "2.4", "consensus_logp": "2.96", "esol_logs": "-4.81", "esol_solubility_mg": "0.00909", "esol_solubility_mol": "0.0000157", "esol_class": "Moderately soluble", "ali_logs": "-4.81", "ali_solubility_mg": "0.00894", "ali_solubility_mol": "0.0000154", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.91", "silicos-it_solubility_mg": "0.0000711", "silicos-it_solubility_mol": "0.000000122", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.17", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.84", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.82", "SASA": "771.615", "FOSA": "106.41", "FISA": "211.58", "PISA": "246.12", "WPSA": "207.48", "volume": "1419.79", "donorHB": "3", "accptHB": "9", "dip_2_V": "0.023859", "ACxDN_5_SA": "0.0202024", "glob": "0.791737", "QPpolrz": "48.522", "QPlogPC16": "14.052", "QPlogPoct": "27.002", "QPlogPw": "16.477", "QPlogPo_w": "3.787", "QPlogS": "-6.706", "CIQPlogS": "-8.446", "QPlogHERG": "-6.076", "QPPCaco": "97.599", "QPlogBB": "-1.6", "QPPMDCK": "547.858", "QPlogKp": "-3.88", "IP_eV": "9.124", "EA_eV": "1.07", "metab": "5", "QPlogKhsa": "0.357", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "71.766", "SAfluorine": "207.044", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "24", "noncon": "4", "Jm": "1.50494E-0" }, { "gkdb_id": "GKRP4-53", "pdb_name": "GKRP4-53", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.011", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1597", "pubchem_id": "118709641", "chembl_id": "CHEMBL3319551", "zinc_id": "ZINC000299825484", "bindingdb id": "BDBM50053983", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(5-fluoropyridin-3-yl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Fc1cncc(c1)c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(nc1)N)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C22H19F7N6O3S\/c23-15-7-13(9-31-11-15)17-8-14(20(36,21(24,25)26)22(27,28)29)10-33-19(17)34-3-5-35(6-4-34)39(37,38)16-1-2-18(30)32-12-16\/h1-2,7-12,36H,3-6H2,(H2,30,32)", "inchi-key": "CWQYZMULMRJRJO-UHFFFAOYSA-N", "molecularformula": "C22H19F7N6O3S", "molecularweight": "580.48", "heavyatoms": "39", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.32", "rotatablebonds": "7", "h-bondacceptors": "14", "h-bonddonors": "2", "molarrefractivity": "129.7", "tpsa": "133.9", "ilogp": "2.45", "xlogp3": "2.36", "wlogp": "6.24", "mlogp": "1.22", "silicos-it_logp": "2.4", "consensus_logp": "2.94", "esol_logs": "-4.81", "esol_solubility_mg": "0.00909", "esol_solubility_mol": "0.0000157", "esol_class": "Moderately soluble", "ali_logs": "-4.81", "ali_solubility_mg": "0.00894", "ali_solubility_mol": "0.0000154", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.91", "silicos-it_solubility_mg": "0.0000711", "silicos-it_solubility_mol": "0.000000122", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.17", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.78", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.111", "SASA": "773.533", "FOSA": "106.00", "FISA": "215.07", "PISA": "231.18", "WPSA": "221.27", "volume": "1423.22", "donorHB": "3", "accptHB": "9", "dip_2_V": "0.046227", "ACxDN_5_SA": "0.0201523", "glob": "0.791044", "QPpolrz": "48.516", "QPlogPC16": "13.917", "QPlogPoct": "27.366", "QPlogPw": "16.408", "QPlogPo_w": "3.818", "QPlogS": "-6.798", "CIQPlogS": "-8.446", "QPlogHERG": "-6.016", "QPPCaco": "90.434", "QPlogBB": "-1.607", "QPPMDCK": "600.33", "QPlogKp": "-3.997", "IP_eV": "9.157", "EA_eV": "1.105", "metab": "5", "QPlogKhsa": "0.365", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "71.355", "SAfluorine": "220.828", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "24", "noncon": "4", "Jm": "9.31339E-0" }, { "gkdb_id": "GKRP4-54", "pdb_name": "GKRP4-54", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.029", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1598", "pubchem_id": "118709642", "chembl_id": "CHEMBL3319552", "zinc_id": "ZINC000299825759", "bindingdb id": "BDBM50053982", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(5-methylpyridin-3-yl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Cc1cncc(c1)c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(nc1)N)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C23H22F6N6O3S\/c1-14-8-15(11-31-10-14)18-9-16(21(36,22(24,25)26)23(27,28)29)12-33-20(18)34-4-6-35(7-5-34)39(37,38)17-2-3-19(30)32-13-17\/h2-3,8-13,36H,4-7H2,1H3,(H2,30,32)", "inchi-key": "FRCZZUPRMLPOQM-UHFFFAOYSA-N", "molecularformula": "C23H22F6N6O3S", "molecularweight": "576.51", "heavyatoms": "39", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.35", "rotatablebonds": "7", "h-bondacceptors": "13", "h-bonddonors": "2", "molarrefractivity": "134.71", "tpsa": "133.9", "ilogp": "2.11", "xlogp3": "2.63", "wlogp": "5.99", "mlogp": "1.06", "silicos-it_logp": "2.5", "consensus_logp": "2.86", "esol_logs": "-4.95", "esol_solubility_mg": "0.00646", "esol_solubility_mol": "0.0000112", "esol_class": "Moderately soluble", "ali_logs": "-5.09", "ali_solubility_mg": "0.00466", "ali_solubility_mol": "0.00000808", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.03", "silicos-it_solubility_mg": "0.0000544", "silicos-it_solubility_mol": "9.44E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.95", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.89", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.436", "SASA": "791.062", "FOSA": "181.87", "FISA": "213.73", "PISA": "214.98", "WPSA": "180.47", "volume": "1464.49", "donorHB": "3", "accptHB": "9", "dip_2_V": "0.037751", "ACxDN_5_SA": "0.0197057", "glob": "0.788398", "QPpolrz": "50.013", "QPlogPC16": "14.45", "QPlogPoct": "27.541", "QPlogPw": "16.317", "QPlogPo_w": "3.902", "QPlogS": "-6.908", "CIQPlogS": "-8.366", "QPlogHERG": "-5.981", "QPPCaco": "93.128", "QPlogBB": "-1.708", "QPPMDCK": "370.429", "QPlogKp": "-4.029", "IP_eV": "9.152", "EA_eV": "0.979", "metab": "6", "QPlogKhsa": "0.465", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "72.076", "SAfluorine": "180.035", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "24", "noncon": "4", "Jm": "6.66977E-0" }, { "gkdb_id": "GKRP4-55", "pdb_name": "GKRP4-55", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.04", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1599", "pubchem_id": "118709643", "chembl_id": "CHEMBL3319553", "zinc_id": "ZINC000299829137", "bindingdb id": "BDBM50053979", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(6-methylpyridin-3-yl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Cc1ccc(cn1)c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(nc1)N)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C23H22F6N6O3S\/c1-14-2-3-15(11-31-14)18-10-16(21(36,22(24,25)26)23(27,28)29)12-33-20(18)34-6-8-35(9-7-34)39(37,38)17-4-5-19(30)32-13-17\/h2-5,10-13,36H,6-9H2,1H3,(H2,30,32)", "inchi-key": "QGJFEYGRJCWKJO-UHFFFAOYSA-N", "molecularformula": "C23H22F6N6O3S", "molecularweight": "576.51", "heavyatoms": "39", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.35", "rotatablebonds": "7", "h-bondacceptors": "13", "h-bonddonors": "2", "molarrefractivity": "134.71", "tpsa": "133.9", "ilogp": "2.18", "xlogp3": "2.66", "wlogp": "5.99", "mlogp": "1.06", "silicos-it_logp": "2.5", "consensus_logp": "2.88", "esol_logs": "-4.97", "esol_solubility_mg": "0.00618", "esol_solubility_mol": "0.0000107", "esol_class": "Moderately soluble", "ali_logs": "-5.12", "ali_solubility_mg": "0.00434", "ali_solubility_mol": "0.00000752", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.03", "silicos-it_solubility_mg": "0.0000544", "silicos-it_solubility_mol": "9.44E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.93", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.88", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.957", "SASA": "802.214", "FOSA": "197.37", "FISA": "207.89", "PISA": "216.47", "WPSA": "180.47", "volume": "1469.22", "donorHB": "3", "accptHB": "8.5", "dip_2_V": "0.032941", "ACxDN_5_SA": "0.0183523", "glob": "0.779113", "QPpolrz": "50.217", "QPlogPC16": "14.516", "QPlogPoct": "27.204", "QPlogPw": "15.822", "QPlogPo_w": "4.158", "QPlogS": "-7.245", "CIQPlogS": "-8.561", "QPlogHERG": "-6.139", "QPPCaco": "105.79", "QPlogBB": "-1.699", "QPPMDCK": "425.155", "QPlogKp": "-3.916", "IP_eV": "9.145", "EA_eV": "0.967", "metab": "5", "QPlogKhsa": "0.554", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "74.569", "SAfluorine": "180.035", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "24", "noncon": "4", "Jm": "3.97312E-0" }, { "gkdb_id": "GKRP4-56", "pdb_name": "GKRP4-56", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.016", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1600", "pubchem_id": "118709644", "chembl_id": "CHEMBL3319554", "zinc_id": "ZINC000299825459", "bindingdb id": "BDBM50053978", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(6-methoxypyridin-3-yl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "COc1ccc(cn1)c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(nc1)N)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C23H22F6N6O4S\/c1-39-19-5-2-14(11-32-19)17-10-15(21(36,22(24,25)26)23(27,28)29)12-33-20(17)34-6-8-35(9-7-34)40(37,38)16-3-4-18(30)31-13-16\/h2-5,10-13,36H,6-9H2,1H3,(H2,30,31)", "inchi-key": "CSSXABGDGRYGGN-UHFFFAOYSA-N", "molecularformula": "C23H22F6N6O4S", "molecularweight": "592.51", "heavyatoms": "40", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.35", "rotatablebonds": "8", "h-bondacceptors": "14", "h-bonddonors": "2", "molarrefractivity": "136.23", "tpsa": "143.1", "ilogp": "2.85", "xlogp3": "2.57", "wlogp": "5.69", "mlogp": "0.96", "silicos-it_logp": "2.05", "consensus_logp": "2.82", "esol_logs": "-4.94", "esol_solubility_mg": "0.00684", "esol_solubility_mol": "0.0000115", "esol_class": "Moderately soluble", "ali_logs": "-5.22", "ali_solubility_mg": "0.00354", "ali_solubility_mol": "0.00000597", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.74", "silicos-it_solubility_mg": "0.000107", "silicos-it_solubility_mol": "0.00000018", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.09", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.92", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.238", "SASA": "763.457", "FOSA": "189.08", "FISA": "204.65", "PISA": "187.68", "WPSA": "182.02", "volume": "1450.39", "donorHB": "3", "accptHB": "8.5", "dip_2_V": "0.058839", "ACxDN_5_SA": "0.0192839", "glob": "0.811655", "QPpolrz": "48.547", "QPlogPC16": "13.97", "QPlogPoct": "27.038", "QPlogPw": "15.291", "QPlogPo_w": "4.071", "QPlogS": "-6.448", "CIQPlogS": "-8.884", "QPlogHERG": "-5.475", "QPPCaco": "113.533", "QPlogBB": "-1.543", "QPPMDCK": "467.929", "QPlogKp": "-3.862", "IP_eV": "9.23", "EA_eV": "1.042", "metab": "5", "QPlogKhsa": "0.497", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "74.609", "SAfluorine": "180.035", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "24", "noncon": "4", "Jm": "2.90144E-0" }, { "gkdb_id": "GKRP4-57", "pdb_name": "GKRP4-57", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.017", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1601", "pubchem_id": "118709645", "chembl_id": "CHEMBL3319555", "zinc_id": "ZINC000299830040", "bindingdb id": "BDBM50053977", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(5-methoxypyridin-3-yl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "COc1cncc(c1)c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(nc1)N)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C23H22F6N6O4S\/c1-39-16-8-14(10-31-12-16)18-9-15(21(36,22(24,25)26)23(27,28)29)11-33-20(18)34-4-6-35(7-5-34)40(37,38)17-2-3-19(30)32-13-17\/h2-3,8-13,36H,4-7H2,1H3,(H2,30,32)", "inchi-key": "UVCLXYOQARSBRO-UHFFFAOYSA-N", "molecularformula": "C23H22F6N6O4S", "molecularweight": "592.51", "heavyatoms": "40", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.35", "rotatablebonds": "8", "h-bondacceptors": "14", "h-bonddonors": "2", "molarrefractivity": "136.23", "tpsa": "143.1", "ilogp": "2.78", "xlogp3": "2.23", "wlogp": "5.69", "mlogp": "0.55", "silicos-it_logp": "2.05", "consensus_logp": "2.66", "esol_logs": "-4.72", "esol_solubility_mg": "0.0112", "esol_solubility_mol": "0.0000189", "esol_class": "Moderately soluble", "ali_logs": "-4.87", "ali_solubility_mg": "0.00797", "ali_solubility_mol": "0.0000134", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.74", "silicos-it_solubility_mg": "0.000107", "silicos-it_solubility_mol": "0.00000018", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.33", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.97", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.829", "SASA": "793.866", "FOSA": "193.00", "FISA": "216.52", "PISA": "203.51", "WPSA": "180.82", "volume": "1464.18", "donorHB": "3", "accptHB": "9.75", "dip_2_V": "0.015929", "ACxDN_5_SA": "0.0212725", "glob": "0.785502", "QPpolrz": "49.249", "QPlogPC16": "14.404", "QPlogPoct": "27.328", "QPlogPw": "16.783", "QPlogPo_w": "3.573", "QPlogS": "-6.563", "CIQPlogS": "-8.394", "QPlogHERG": "-5.973", "QPPCaco": "87.625", "QPlogBB": "-1.814", "QPPMDCK": "348.357", "QPlogKp": "-4.025", "IP_eV": "9.126", "EA_eV": "1.013", "metab": "6", "QPlogKhsa": "0.289", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "69.675", "SAfluorine": "180.035", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "24", "noncon": "4", "Jm": "1.52908E-0" }, { "gkdb_id": "GKRP4-58", "pdb_name": "GKRP4-58", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.047", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1602", "pubchem_id": "118709646", "chembl_id": "CHEMBL3319556", "zinc_id": "ZINC000299828189", "bindingdb id": "BDBM50053976", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(1-benzothiophen-5-yl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1c1ccc2c(c1)ccs2)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C25H21F6N5O3S2\/c26-24(27,28)23(37,25(29,30)31)17-12-19(15-1-3-20-16(11-15)5-10-40-20)22(34-13-17)35-6-8-36(9-7-35)41(38,39)18-2-4-21(32)33-14-18\/h1-5,10-14,37H,6-9H2,(H2,32,33)", "inchi-key": "LUEZTGYSVXENAT-UHFFFAOYSA-N", "molecularformula": "C25H21F6N5O3S2", "molecularweight": "617.59", "heavyatoms": "41", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.28", "rotatablebonds": "7", "h-bondacceptors": "12", "h-bonddonors": "2", "molarrefractivity": "147.33", "tpsa": "149.2", "ilogp": "2.84", "xlogp3": "4.35", "wlogp": "7.5", "mlogp": "2.36", "silicos-it_logp": "4.16", "consensus_logp": "4.24", "esol_logs": "-6.33", "esol_solubility_mg": "0.000291", "esol_solubility_mol": "0.000000471", "esol_class": "Poorly soluble", "ali_logs": "-7.2", "ali_solubility_mg": "0.000039", "ali_solubility_mol": "6.31E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.9", "silicos-it_solubility_mg": "0.00000777", "silicos-it_solubility_mol": "1.26E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.98", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "2", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.89", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.508", "SASA": "819.902", "FOSA": "102.98", "FISA": "186.02", "PISA": "299.03", "WPSA": "231.86", "volume": "1525.77", "donorHB": "3", "accptHB": "7.5", "dip_2_V": "0.027763", "ACxDN_5_SA": "0.0158438", "glob": "0.781743", "QPpolrz": "53.269", "QPlogPC16": "15.809", "QPlogPoct": "27.977", "QPlogPw": "15.31", "QPlogPo_w": "5.347", "QPlogS": "-8.077", "CIQPlogS": "-9.967", "QPlogHERG": "-6.49", "QPPCaco": "170.545", "QPlogBB": "-1.319", "QPPMDCK": "1362.04", "QPlogKp": "-3.222", "IP_eV": "8.763", "EA_eV": "0.929", "metab": "4", "QPlogKhsa": "0.877", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "72.283", "SAfluorine": "179.971", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "27", "noncon": "4", "Jm": "3.09663E-0" }, { "gkdb_id": "GKRP4-59", "pdb_name": "GKRP4-59", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.035", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1603", "pubchem_id": "118709647", "chembl_id": "CHEMBL3319557", "zinc_id": "ZINC000299829892", "bindingdb id": "BDBM50053975", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(1,3-benzothiazol-5-yl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1c1ccc2c(c1)ncs2)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C24H20F6N6O3S2\/c25-23(26,27)22(37,24(28,29)30)15-10-17(14-1-3-19-18(9-14)34-13-40-19)21(33-11-15)35-5-7-36(8-6-35)41(38,39)16-2-4-20(31)32-12-16\/h1-4,9-13,37H,5-8H2,(H2,31,32)", "inchi-key": "SUHDMHSOLKBDSH-UHFFFAOYSA-N", "molecularformula": "C24H20F6N6O3S2", "molecularweight": "618.57", "heavyatoms": "41", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.29", "rotatablebonds": "7", "h-bondacceptors": "13", "h-bonddonors": "2", "molarrefractivity": "145.13", "tpsa": "162.1", "ilogp": "2.97", "xlogp3": "3.79", "wlogp": "6.9", "mlogp": "1.65", "silicos-it_logp": "3.6", "consensus_logp": "3.78", "esol_logs": "-5.98", "esol_solubility_mg": "0.000648", "esol_solubility_mol": "0.00000105", "esol_class": "Moderately soluble", "ali_logs": "-6.89", "ali_solubility_mg": "0.0000798", "ali_solubility_mol": "0.000000129", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.53", "silicos-it_solubility_mg": "0.0000184", "silicos-it_solubility_mol": "2.97E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.38", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "3", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.88", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "Yes", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.413", "SASA": "822.081", "FOSA": "104.60", "FISA": "207.69", "PISA": "276.37", "WPSA": "233.40", "volume": "1518.73", "donorHB": "3", "accptHB": "9", "dip_2_V": "0.019292", "ACxDN_5_SA": "0.0189622", "glob": "0.777270", "QPpolrz": "52.771", "QPlogPC16": "15.779", "QPlogPoct": "28.548", "QPlogPw": "16.787", "QPlogPo_w": "4.538", "QPlogS": "-7.652", "CIQPlogS": "-9.394", "QPlogHERG": "-6.454", "QPPCaco": "106.257", "QPlogBB": "-1.578", "QPPMDCK": "832.847", "QPlogKp": "-3.702", "IP_eV": "9.098", "EA_eV": "1.023", "metab": "4", "QPlogKhsa": "0.59", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "76.829", "SAfluorine": "179.945", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "27", "noncon": "4", "Jm": "2.74192E-0" }, { "gkdb_id": "GKRP4-60", "pdb_name": "GKRP4-60", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.02", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1604", "pubchem_id": "118709648", "chembl_id": "CHEMBL3319558", "zinc_id": "ZINC000299830915", "bindingdb id": "BDBM50053974", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(1,3-benzoxazol-5-yl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1c1ccc2c(c1)nco2)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C24H20F6N6O4S\/c25-23(26,27)22(37,24(28,29)30)15-10-17(14-1-3-19-18(9-14)34-13-40-19)21(33-11-15)35-5-7-36(8-6-35)41(38,39)16-2-4-20(31)32-12-16\/h1-4,9-13,37H,5-8H2,(H2,31,32)", "inchi-key": "ZIPXFNKYIWNLHH-UHFFFAOYSA-N", "molecularformula": "C24H20F6N6O4S", "molecularweight": "602.51", "heavyatoms": "41", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.29", "rotatablebonds": "7", "h-bondacceptors": "14", "h-bonddonors": "2", "molarrefractivity": "139.51", "tpsa": "147.0", "ilogp": "2.97", "xlogp3": "3.17", "wlogp": "6.43", "mlogp": "1.29", "silicos-it_logp": "2.35", "consensus_logp": "3.24", "esol_logs": "-5.49", "esol_solubility_mg": "0.00195", "esol_solubility_mol": "0.00000324", "esol_class": "Moderately soluble", "ali_logs": "-5.93", "ali_solubility_mg": "0.00071", "ali_solubility_mol": "0.00000118", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.49", "silicos-it_solubility_mg": "0.0000194", "silicos-it_solubility_mol": "3.21E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.72", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "2", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.95", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.089", "SASA": "788.392", "FOSA": "105.00", "FISA": "213.13", "PISA": "289.86", "WPSA": "180.38", "volume": "1468.68", "donorHB": "3", "accptHB": "9.5", "dip_2_V": "0.017636", "ACxDN_5_SA": "0.0208709", "glob": "0.792576", "QPpolrz": "50.896", "QPlogPC16": "14.99", "QPlogPoct": "27.984", "QPlogPw": "17.308", "QPlogPo_w": "3.829", "QPlogS": "-6.711", "CIQPlogS": "-8.873", "QPlogHERG": "-6.271", "QPPCaco": "94.344", "QPlogBB": "-1.678", "QPPMDCK": "375.224", "QPlogKp": "-3.754", "IP_eV": "9.088", "EA_eV": "0.921", "metab": "4", "QPlogKhsa": "0.394", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "71.75", "SAfluorine": "179.943", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "27", "noncon": "4", "Jm": "2.06215E-0" }, { "gkdb_id": "GKRP4-61", "pdb_name": "GKRP4-61", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.015", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1605", "pubchem_id": "118709649", "chembl_id": "CHEMBL3319559", "zinc_id": "ZINC000299829022", "bindingdb id": "BDBM50053971", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(2-methyl-1,3-benzoxazol-5-yl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1c1ccc2c(c1)nc(o2)C)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C25H22F6N6O4S\/c1-14-35-19-10-15(2-4-20(19)41-14)18-11-16(23(38,24(26,27)28)25(29,30)31)12-34-22(18)36-6-8-37(9-7-36)42(39,40)17-3-5-21(32)33-13-17\/h2-5,10-13,38H,6-9H2,1H3,(H2,32,33)", "inchi-key": "PEHWOBRBVLIOCZ-UHFFFAOYSA-N", "molecularformula": "C25H22F6N6O4S", "molecularweight": "616.54", "heavyatoms": "42", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.32", "rotatablebonds": "7", "h-bondacceptors": "14", "h-bonddonors": "2", "molarrefractivity": "144.48", "tpsa": "147.0", "ilogp": "3.11", "xlogp3": "3.57", "wlogp": "6.74", "mlogp": "1.49", "silicos-it_logp": "2.88", "consensus_logp": "3.56", "esol_logs": "-5.82", "esol_solubility_mg": "0.000934", "esol_solubility_mol": "0.00000151", "esol_class": "Moderately soluble", "ali_logs": "-6.34", "ali_solubility_mg": "0.000279", "ali_solubility_mol": "0.000000453", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.86", "silicos-it_solubility_mg": "0.00000849", "silicos-it_solubility_mol": "1.38E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.53", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "2", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.08", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "4.885", "SASA": "830.891", "FOSA": "202.78", "FISA": "208.70", "PISA": "239.01", "WPSA": "180.38", "volume": "1538.44", "donorHB": "3", "accptHB": "9.5", "dip_2_V": "0.015512", "ACxDN_5_SA": "0.0198034", "glob": "0.775665", "QPpolrz": "53.202", "QPlogPC16": "15.34", "QPlogPoct": "28.597", "QPlogPw": "17.035", "QPlogPo_w": "4.208", "QPlogS": "-7.41", "CIQPlogS": "-9.156", "QPlogHERG": "-6.302", "QPPCaco": "103.926", "QPlogBB": "-1.728", "QPPMDCK": "416.578", "QPlogKp": "-3.852", "IP_eV": "9.081", "EA_eV": "0.892", "metab": "5", "QPlogKhsa": "0.55", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "74.72", "SAfluorine": "179.943", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "27", "noncon": "4", "Jm": "3.37431E-0" }, { "gkdb_id": "GKRP4-62", "pdb_name": "GKRP4-62", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.02", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1606", "pubchem_id": "118709650", "chembl_id": "CHEMBL3319560", "zinc_id": "ZINC000299828531", "bindingdb id": "BDBM50053966", "iupac name": "5-[2-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridin-3-yl]-1-methyl-3H-indol-2-one", "smiles": "O=C1Cc2c(N1C)ccc(c2)c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(nc1)N)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C26H24F6N6O4S\/c1-36-20-4-2-15(10-16(20)11-22(36)39)19-12-17(24(40,25(27,28)29)26(30,31)32)13-35-23(19)37-6-8-38(9-7-37)43(41,42)18-3-5-21(33)34-14-18\/h2-5,10,12-14,40H,6-9,11H2,1H3,(H2,33,34)", "inchi-key": "NKJWMVLVWIYOFZ-UHFFFAOYSA-N", "molecularformula": "C26H24F6N6O4S", "molecularweight": "630.56", "heavyatoms": "43", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.35", "rotatablebonds": "7", "h-bondacceptors": "13", "h-bonddonors": "2", "molarrefractivity": "152.14", "tpsa": "141.3", "ilogp": "2.9", "xlogp3": "2.36", "wlogp": "5.43", "mlogp": "1.48", "silicos-it_logp": "2.35", "consensus_logp": "2.9", "esol_logs": "-5.08", "esol_solubility_mg": "0.0052", "esol_solubility_mol": "0.00000824", "esol_class": "Moderately soluble", "ali_logs": "-4.97", "ali_solubility_mg": "0.00678", "ali_solubility_mol": "0.0000108", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.1", "silicos-it_solubility_mg": "0.00005", "silicos-it_solubility_mol": "7.93E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.47", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "2", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "4.07", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.99", "SASA": "849.309", "FOSA": "223.62", "FISA": "240.10", "PISA": "209", "WPSA": "176.57", "volume": "1590.74", "donorHB": "3", "accptHB": "10.5", "dip_2_V": "0.040131", "ACxDN_5_SA": "0.0214133", "glob": "0.775949", "QPpolrz": "55.009", "QPlogPC16": "15.848", "QPlogPoct": "30.217", "QPlogPw": "18.072", "QPlogPo_w": "3.866", "QPlogS": "-7.38", "CIQPlogS": "-8.978", "QPlogHERG": "-6.154", "QPPCaco": "52.357", "QPlogBB": "-2.084", "QPPMDCK": "189.234", "QPlogKp": "-4.536", "IP_eV": "8.811", "EA_eV": "0.943", "metab": "4", "QPlogKhsa": "0.504", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "67.392", "SAfluorine": "176.134", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "27", "noncon": "5", "Jm": "7.65281E-0" }, { "gkdb_id": "GKRP4-63", "pdb_name": "GKRP4-63", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.033", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1607", "pubchem_id": "118709651", "chembl_id": "CHEMBL3319561", "zinc_id": "ZINC000299824455", "bindingdb id": "BDBM50053969", "iupac name": "5-[2-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridin-3-yl]-1,3-dihydroindol-2-one", "smiles": "O=C1Nc2c(C1)cc(cc2)c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(nc1)N)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C25H22F6N6O4S\/c26-24(27,28)23(39,25(29,30)31)16-11-18(14-1-3-19-15(9-14)10-21(38)35-19)22(34-12-16)36-5-7-37(8-6-36)42(40,41)17-2-4-20(32)33-13-17\/h1-4,9,11-13,39H,5-8,10H2,(H2,32,33)(H,35,38)", "inchi-key": "CCBGXHVMEBIPHT-UHFFFAOYSA-N", "molecularformula": "C25H22F6N6O4S", "molecularweight": "616.54", "heavyatoms": "42", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.32", "rotatablebonds": "7", "h-bondacceptors": "13", "h-bonddonors": "3", "molarrefractivity": "147.24", "tpsa": "150.1", "ilogp": "2.1", "xlogp3": "2.18", "wlogp": "5.21", "mlogp": "1.29", "silicos-it_logp": "2.39", "consensus_logp": "2.63", "esol_logs": "-4.89", "esol_solubility_mg": "0.00792", "esol_solubility_mol": "0.0000129", "esol_class": "Moderately soluble", "ali_logs": "-4.97", "ali_solubility_mg": "0.00667", "ali_solubility_mol": "0.0000108", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.45", "silicos-it_solubility_mg": "0.000022", "silicos-it_solubility_mol": "3.56E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-8.51", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "3", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.95", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.948", "SASA": "823.56", "FOSA": "144.99", "FISA": "277.51", "PISA": "224.46", "WPSA": "176.57", "volume": "1532.41", "donorHB": "4", "accptHB": "10", "dip_2_V": "0.041222", "ACxDN_5_SA": "0.0242848", "glob": "0.780527", "QPpolrz": "52.822", "QPlogPC16": "15.886", "QPlogPoct": "30.863", "QPlogPw": "19.342", "QPlogPo_w": "3.316", "QPlogS": "-7.039", "CIQPlogS": "-8.794", "QPlogHERG": "-6.154", "QPPCaco": "23.131", "QPlogBB": "-2.462", "QPPMDCK": "78.255", "QPlogKp": "-5.171", "IP_eV": "8.92", "EA_eV": "0.96", "metab": "4", "QPlogKhsa": "0.409", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "57.819", "SAfluorine": "176.134", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "27", "noncon": "5", "Jm": "3.79943E-0" }, { "gkdb_id": "GKRP4-64", "pdb_name": "GKRP4-64", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.06", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1608", "pubchem_id": "118709652", "chembl_id": "CHEMBL3319562", "zinc_id": "ZINC000299829237", "bindingdb id": "BDBM50053955", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(1H-indazol-5-yl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1c1ccc2c(c1)cn[nH]2)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C24H21F6N7O3S\/c25-23(26,27)22(38,24(28,29)30)16-10-18(14-1-3-19-15(9-14)11-34-35-19)21(33-12-16)36-5-7-37(8-6-36)41(39,40)17-2-4-20(31)32-13-17\/h1-4,9-13,38H,5-8H2,(H2,31,32)(H,34,35)", "inchi-key": "RADMKUPJROAYIM-UHFFFAOYSA-N", "molecularformula": "C24H21F6N7O3S", "molecularweight": "601.52", "heavyatoms": "41", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.29", "rotatablebonds": "7", "h-bondacceptors": "13", "h-bonddonors": "3", "molarrefractivity": "141.6", "tpsa": "149.7", "ilogp": "1.96", "xlogp3": "2.96", "wlogp": "6.17", "mlogp": "1.43", "silicos-it_logp": "2.48", "consensus_logp": "3", "esol_logs": "-5.35", "esol_solubility_mg": "0.00268", "esol_solubility_mol": "0.00000445", "esol_class": "Moderately soluble", "ali_logs": "-5.77", "ali_solubility_mg": "0.00103", "ali_solubility_mol": "0.00000171", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.49", "silicos-it_solubility_mg": "0.0000194", "silicos-it_solubility_mol": "3.23E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.87", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "2", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.83", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "Yes", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.179", "SASA": "805.222", "FOSA": "104.44", "FISA": "254.25", "PISA": "266.12", "WPSA": "180.40", "volume": "1490.43", "donorHB": "4", "accptHB": "8.5", "dip_2_V": "0.017994", "ACxDN_5_SA": "0.0211122", "glob": "0.783653", "QPpolrz": "51.54", "QPlogPC16": "15.588", "QPlogPoct": "29.258", "QPlogPw": "17.947", "QPlogPo_w": "3.856", "QPlogS": "-7.176", "CIQPlogS": "-9.133", "QPlogHERG": "-6.302", "QPPCaco": "38.441", "QPlogBB": "-2.176", "QPPMDCK": "142.211", "QPlogKp": "-4.596", "IP_eV": "8.734", "EA_eV": "0.864", "metab": "3", "QPlogKhsa": "0.55", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "64.931", "SAfluorine": "179.961", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "27", "noncon": "4", "Jm": "1.01638E-0" }, { "gkdb_id": "GKRP4-65", "pdb_name": "GKRP4-65", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 1.95", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1609", "pubchem_id": "118709653", "chembl_id": "CHEMBL3319563", "zinc_id": "ZINC000299824088", "bindingdb id": "BDBM50053956", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(1H-indazol-4-yl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1c1cccc2c1cn[nH]2)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C24H21F6N7O3S\/c25-23(26,27)22(38,24(28,29)30)14-10-17(16-2-1-3-19-18(16)13-34-35-19)21(33-11-14)36-6-8-37(9-7-36)41(39,40)15-4-5-20(31)32-12-15\/h1-5,10-13,38H,6-9H2,(H2,31,32)(H,34,35)", "inchi-key": "AOGZFWXHJBGCMF-UHFFFAOYSA-N", "molecularformula": "C24H21F6N7O3S", "molecularweight": "601.52", "heavyatoms": "41", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.29", "rotatablebonds": "7", "h-bondacceptors": "13", "h-bonddonors": "3", "molarrefractivity": "141.6", "tpsa": "149.7", "ilogp": "1.82", "xlogp3": "2.96", "wlogp": "6.17", "mlogp": "1.43", "silicos-it_logp": "2.48", "consensus_logp": "2.97", "esol_logs": "-5.35", "esol_solubility_mg": "0.00268", "esol_solubility_mol": "0.00000445", "esol_class": "Moderately soluble", "ali_logs": "-5.77", "ali_solubility_mg": "0.00103", "ali_solubility_mol": "0.00000171", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.49", "silicos-it_solubility_mg": "0.0000194", "silicos-it_solubility_mol": "3.23E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.87", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "2", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.86", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "Yes", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.253", "SASA": "793.331", "FOSA": "104.88", "FISA": "254.31", "PISA": "257.98", "WPSA": "176.14", "volume": "1479.55", "donorHB": "4", "accptHB": "8.5", "dip_2_V": "0.026425", "ACxDN_5_SA": "0.0214286", "glob": "0.791523", "QPpolrz": "51.027", "QPlogPC16": "15.414", "QPlogPoct": "29.195", "QPlogPw": "17.862", "QPlogPo_w": "3.773", "QPlogS": "-6.964", "CIQPlogS": "-9.133", "QPlogHERG": "-6.136", "QPPCaco": "38.389", "QPlogBB": "-2.132", "QPPMDCK": "134.575", "QPlogKp": "-4.626", "IP_eV": "8.749", "EA_eV": "0.939", "metab": "3", "QPlogKhsa": "0.532", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "64.434", "SAfluorine": "175.701", "SAamideO": "0", "NandO": "10", "RuleOfThree": "1", "in34": "0", "in56": "27", "noncon": "4", "Jm": "1.54706E-0" }, { "gkdb_id": "GKRP4-66", "pdb_name": "GKRP4-66", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.027", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1610", "pubchem_id": "118709654", "chembl_id": "CHEMBL3319564", "zinc_id": "ZINC000299827589", "bindingdb id": "BDBM50053957", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(1H-indol-2-yl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1c1cc2c([nH]1)cccc2)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C25H22F6N6O3S\/c26-24(27,28)23(38,25(29,30)31)16-12-18(20-11-15-3-1-2-4-19(15)35-20)22(34-13-16)36-7-9-37(10-8-36)41(39,40)17-5-6-21(32)33-14-17\/h1-6,11-14,35,38H,7-10H2,(H2,32,33)", "inchi-key": "LGEZCBVZSYKRHQ-UHFFFAOYSA-N", "molecularformula": "C25H22F6N6O3S", "molecularweight": "600.54", "heavyatoms": "41", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.28", "rotatablebonds": "7", "h-bondacceptors": "12", "h-bonddonors": "3", "molarrefractivity": "143.8", "tpsa": "136.8", "ilogp": "2.83", "xlogp3": "3.49", "wlogp": "6.77", "mlogp": "1.58", "silicos-it_logp": "3.04", "consensus_logp": "3.54", "esol_logs": "-5.68", "esol_solubility_mg": "0.00126", "esol_solubility_mol": "0.00000209", "esol_class": "Moderately soluble", "ali_logs": "-6.05", "ali_solubility_mg": "0.00054", "ali_solubility_mol": "0.0000009", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.86", "silicos-it_solubility_mg": "0.00000821", "silicos-it_solubility_mol": "1.37E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.49", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "2", "muegge_violations": "2", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "4", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "Yes", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.211", "SASA": "813.294", "FOSA": "105.29", "FISA": "198.51", "PISA": "331.09", "WPSA": "178.39", "volume": "1501.02", "donorHB": "4", "accptHB": "7.5", "dip_2_V": "0.034641", "ACxDN_5_SA": "0.0184435", "glob": "0.779546", "QPpolrz": "53.226", "QPlogPC16": "15.789", "QPlogPoct": "29.371", "QPlogPw": "17.264", "QPlogPo_w": "4.748", "QPlogS": "-7.74", "CIQPlogS": "-9.495", "QPlogHERG": "-6.678", "QPPCaco": "129.848", "QPlogBB": "-1.538", "QPPMDCK": "516.792", "QPlogKp": "-3.436", "IP_eV": "8.305", "EA_eV": "0.977", "metab": "3", "QPlogKhsa": "0.775", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "79.615", "SAfluorine": "177.951", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "27", "noncon": "4", "Jm": "4.00655E-0" }, { "gkdb_id": "GKRP4-67", "pdb_name": "GKRP4-67", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.048", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2014", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Hong, F. T. et al. Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J. Med. Chem. (2014)", "doi": "doi:10.1021\/jm5001979", "indexval": "1611", "pubchem_id": "118709655", "chembl_id": "CHEMBL3319565", "zinc_id": "ZINC000299825841", "bindingdb id": "BDBM50053958", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylpiperazin-1-yl]-5-(1-benzothiophen-2-yl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1c1cc2c(s1)cccc2)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C25H21F6N5O3S2\/c26-24(27,28)23(37,25(29,30)31)16-12-18(20-11-15-3-1-2-4-19(15)40-20)22(34-13-16)35-7-9-36(10-8-35)41(38,39)17-5-6-21(32)33-14-17\/h1-6,11-14,37H,7-10H2,(H2,32,33)", "inchi-key": "GEKCVUCORIZRSE-UHFFFAOYSA-N", "molecularformula": "C25H21F6N5O3S2", "molecularweight": "617.59", "heavyatoms": "41", "aromaticheavyatoms": "21", "stereocentres": "0", "fractioncsp3": "0.28", "rotatablebonds": "7", "h-bondacceptors": "12", "h-bonddonors": "2", "molarrefractivity": "147.33", "tpsa": "149.2", "ilogp": "3.12", "xlogp3": "4.39", "wlogp": "7.5", "mlogp": "2.36", "silicos-it_logp": "4.16", "consensus_logp": "4.31", "esol_logs": "-6.35", "esol_solubility_mg": "0.000275", "esol_solubility_mol": "0.000000445", "esol_class": "Poorly soluble", "ali_logs": "-7.24", "ali_solubility_mg": "0.0000354", "ali_solubility_mol": "5.74E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.9", "silicos-it_solubility_mg": "0.00000777", "silicos-it_solubility_mol": "1.26E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.95", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "2", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.01", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.514", "SASA": "815.579", "FOSA": "105.02", "FISA": "188.44", "PISA": "333.68", "WPSA": "188.41", "volume": "1507.28", "donorHB": "3", "accptHB": "7.5", "dip_2_V": "0.037459", "ACxDN_5_SA": "0.0159278", "glob": "0.779523", "QPpolrz": "53.502", "QPlogPC16": "15.602", "QPlogPoct": "28.059", "QPlogPw": "15.757", "QPlogPo_w": "5.088", "QPlogS": "-7.977", "CIQPlogS": "-9.967", "QPlogHERG": "-6.691", "QPPCaco": "161.762", "QPlogBB": "-1.403", "QPPMDCK": "743.701", "QPlogKp": "-3.241", "IP_eV": "8.683", "EA_eV": "1.253", "metab": "4", "QPlogKhsa": "0.869", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "70.357", "SAfluorine": "180.536", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "27", "noncon": "4", "Jm": "3.73595E-0" }, { "gkdb_id": "GKRP5-105", "pdb_name": "GKRP5-105", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = Inactive (>33)", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1649", "pubchem_id": "122178257", "chembl_id": "CHEMBL3578097", "zinc_id": "ZINC000473135307", "bindingdb id": "", "iupac name": "2-[4-[4-(6-aminopyridin-3-yl)sulfonyl-1-methylimidazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)c1cn(c(n1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)C", "inchi": "InChI=1S\/C18H14F6N4O3S\/c1-28-9-14(32(30,31)12-6-7-13(25)26-8-12)27-15(28)10-2-4-11(5-3-10)16(29,17(19,20)21)18(22,23)24\/h2-9,29H,1H3,(H2,25,26)", "inchi-key": "HKHQNJWCOIIVGW-UHFFFAOYSA-N", "molecularformula": "C18H14F6N4O3S", "molecularweight": "480.38", "heavyatoms": "32", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.22", "rotatablebonds": "6", "h-bondacceptors": "11", "h-bonddonors": "2", "molarrefractivity": "99.07", "tpsa": "119.4", "ilogp": "1.83", "xlogp3": "2.58", "wlogp": "6.71", "mlogp": "1.87", "silicos-it_logp": "2.53", "consensus_logp": "3.1", "esol_logs": "-4.44", "esol_solubility_mg": "0.0174", "esol_solubility_mol": "0.0000362", "esol_class": "Moderately soluble", "ali_logs": "-4.74", "ali_solubility_mg": "0.00879", "ali_solubility_mol": "0.0000183", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.12", "silicos-it_solubility_mg": "0.000369", "silicos-it_solubility_mol": "0.000000767", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.4", "lipinski_violations": "0", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.25", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.852", "SASA": "671.028", "FOSA": "72.697", "FISA": "198.21", "PISA": "218.61", "WPSA": "181.50", "volume": "1188.5", "donorHB": "3", "accptHB": "7", "dip_2_V": "0.039501", "ACxDN_5_SA": "0.0180683", "glob": "0.808643", "QPpolrz": "40.287", "QPlogPC16": "11.723", "QPlogPoct": "23.081", "QPlogPw": "14.419", "QPlogPo_w": "3.118", "QPlogS": "-5.846", "CIQPlogS": "-7.048", "QPlogHERG": "-5.671", "QPPCaco": "130.677", "QPlogBB": "-1.313", "QPPMDCK": "541.179", "QPlogKp": "-3.923", "IP_eV": "8.887", "EA_eV": "0.817", "metab": "2", "QPlogKhsa": "0.213", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "83.079", "SAfluorine": "180.526", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "0", "Jm": "8.1774E-05" }, { "gkdb_id": "GKRP5-110", "pdb_name": "GKRP5-110", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = Inactive (>33)", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1650", "pubchem_id": "122178258", "chembl_id": "CHEMBL3578098", "zinc_id": "ZINC000473136426", "bindingdb id": "", "iupac name": "2-[4-[5-(6-Aminopyridin-3-yl)sulfonyl-1-methylimidazol-2-yl]phenyl]-1,1,1-trifluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)c1cnc(n1C)c1ccc(cc1)[C@](C(F)(F)F)(O)C", "inchi": "InChI=1S\/C18H17F3N4O3S\/c1-17(26,18(19,20)21)12-5-3-11(4-6-12)16-24-10-15(25(16)2)29(27,28)13-7-8-14(22)23-9-13\/h3-10,26H,1-2H3,(H2,22,23)\/t17-\/m1\/s1", "inchi-key": "RIZKIHDHUBVHJF-QGZVFWFLSA-N", "molecularformula": "C18H17F3N4O3S", "molecularweight": "426.41", "heavyatoms": "29", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.22", "rotatablebonds": "5", "h-bondacceptors": "8", "h-bonddonors": "2", "molarrefractivity": "98.88", "tpsa": "119.4", "ilogp": "2.29", "xlogp3": "1.84", "wlogp": "4.91", "mlogp": "1.53", "silicos-it_logp": "1.93", "consensus_logp": "2.5", "esol_logs": "-3.75", "esol_solubility_mg": "0.0764", "esol_solubility_mol": "0.000179", "esol_class": "Soluble", "ali_logs": "-3.97", "ali_solubility_mg": "0.0457", "ali_solubility_mol": "0.000107", "ali_class": "Soluble", "silicos-it_logsw": "-5.67", "silicos-it_solubility_mg": "0.00091", "silicos-it_solubility_mol": "0.00000213", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.59", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.65", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.618", "SASA": "637.011", "FOSA": "117.55", "FISA": "200.23", "PISA": "223.42", "WPSA": "95.795", "volume": "1140.80", "donorHB": "3", "accptHB": "7", "dip_2_V": "0.038397", "ACxDN_5_SA": "0.0190332", "glob": "0.828880", "QPpolrz": "38.424", "QPlogPC16": "11.867", "QPlogPoct": "22.072", "QPlogPw": "14.353", "QPlogPo_w": "2.515", "QPlogS": "-4.925", "CIQPlogS": "-5.98", "QPlogHERG": "-5.366", "QPPCaco": "125.053", "QPlogBB": "-1.446", "QPPMDCK": "175.059", "QPlogKp": "-3.943", "IP_eV": "9.094", "EA_eV": "0.606", "metab": "2", "QPlogKhsa": "0.116", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "79.203", "SAfluorine": "95.008", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00057872" }, { "gkdb_id": "GKRP5-12", "pdb_name": "GKRP5-12", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.358\u00b10.094", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1613", "pubchem_id": "56933051", "chembl_id": "CHEMBL3578072", "zinc_id": "ZINC000112957786", "bindingdb id": "", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylphenyl]pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)c1ccc(cc1)c1ccc(cn1)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C19H13F6N3O3S\/c20-18(21,22)17(29,19(23,24)25)12-3-7-15(27-9-12)11-1-4-13(5-2-11)32(30,31)14-6-8-16(26)28-10-14\/h1-10,29H,(H2,26,28)", "inchi-key": "OWHJVXHDOFJZEK-UHFFFAOYSA-N", "molecularformula": "C19H13F6N3O3S", "molecularweight": "477.38", "heavyatoms": "32", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.16", "rotatablebonds": "6", "h-bondacceptors": "11", "h-bonddonors": "2", "molarrefractivity": "99.82", "tpsa": "114.5", "ilogp": "1.99", "xlogp3": "3.09", "wlogp": "7.37", "mlogp": "2.18", "silicos-it_logp": "3.51", "consensus_logp": "3.63", "esol_logs": "-4.77", "esol_solubility_mg": "0.00817", "esol_solubility_mol": "0.0000171", "esol_class": "Moderately soluble", "ali_logs": "-5.16", "ali_solubility_mg": "0.00328", "ali_solubility_mol": "0.00000687", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.35", "silicos-it_solubility_mg": "0.0000215", "silicos-it_solubility_mol": "4.51E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.02", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.04", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.382", "SASA": "668.853", "FOSA": "1.921", "FISA": "201.61", "PISA": "283.98", "WPSA": "181.32", "volume": "1179.34", "donorHB": "3", "accptHB": "6.5", "dip_2_V": "0.074640", "ACxDN_5_SA": "0.0168323", "glob": "0.807101", "QPpolrz": "39.903", "QPlogPC16": "12.121", "QPlogPoct": "23.238", "QPlogPw": "14.168", "QPlogPo_w": "3.3", "QPlogS": "-5.78", "CIQPlogS": "-7.235", "QPlogHERG": "-6.008", "QPPCaco": "121.328", "QPlogBB": "-1.417", "QPPMDCK": "498.331", "QPlogKp": "-3.659", "IP_eV": "9.144", "EA_eV": "1.24", "metab": "3", "QPlogKhsa": "0.224", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "83.564", "SAfluorine": "180.536", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.00017382" }, { "gkdb_id": "GKRP5-13", "pdb_name": "GKRP5-13", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.104\u00b10.037", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1614", "pubchem_id": "86670436", "chembl_id": "CHEMBL3578074", "zinc_id": "ZINC000112959249", "bindingdb id": "", "iupac name": "2-[2-[4-(6-aminopyridin-3-yl)sulfonylphenyl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)c1ccc(cc1)c1ncc(cn1)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C18H12F6N4O3S\/c19-17(20,21)16(29,18(22,23)24)11-7-27-15(28-8-11)10-1-3-12(4-2-10)32(30,31)13-5-6-14(25)26-9-13\/h1-9,29H,(H2,25,26)", "inchi-key": "IBDJORYQEKQDSY-UHFFFAOYSA-N", "molecularformula": "C18H12F6N4O3S", "molecularweight": "478.37", "heavyatoms": "32", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.17", "rotatablebonds": "6", "h-bondacceptors": "12", "h-bonddonors": "2", "molarrefractivity": "97.61", "tpsa": "127.4", "ilogp": "1.95", "xlogp3": "2.44", "wlogp": "6.77", "mlogp": "1.83", "silicos-it_logp": "2.97", "consensus_logp": "3.19", "esol_logs": "-4.36", "esol_solubility_mg": "0.0207", "esol_solubility_mol": "0.0000433", "esol_class": "Moderately soluble", "ali_logs": "-4.76", "ali_solubility_mg": "0.00832", "ali_solubility_mol": "0.0000174", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.97", "silicos-it_solubility_mg": "0.0000509", "silicos-it_solubility_mol": "0.000000106", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.49", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "2.95", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "Yes", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.737", "SASA": "667.431", "FOSA": "1.921", "FISA": "214.41", "PISA": "270.18", "WPSA": "180.90", "volume": "1174.74", "donorHB": "3", "accptHB": "7.5", "dip_2_V": "0.050960", "ACxDN_5_SA": "0.0194633", "glob": "0.806718", "QPpolrz": "39.587", "QPlogPC16": "12.067", "QPlogPoct": "23.379", "QPlogPw": "15.143", "QPlogPo_w": "2.793", "QPlogS": "-5.491", "CIQPlogS": "-6.88", "QPlogHERG": "-5.948", "QPPCaco": "91.756", "QPlogBB": "-1.551", "QPPMDCK": "366.524", "QPlogKp": "-3.943", "IP_eV": "9.051", "EA_eV": "1.498", "metab": "4", "QPlogKhsa": "0.057", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "78.426", "SAfluorine": "180.539", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.00017618" }, { "gkdb_id": "GKRP5-17", "pdb_name": "GKRP5-17", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.434\u00b10.172", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1615", "pubchem_id": "89762389", "chembl_id": "", "zinc_id": "ZINC000205803066", "bindingdb id": "", "iupac name": "(2R)-2-[6-[5-(6-aminopyridin-3-yl)sulfonylpyridin-2-yl]pyridin-3-yl]-1,1,1-trifluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)c1ccc(nc1)c1ccc(cn1)[C@](C(F)(F)F)(O)C", "inchi": "InChI=1S\/C18H15F3N4O3S\/c1-17(26,18(19,20)21)11-2-5-14(23-8-11)15-6-3-12(9-24-15)29(27,28)13-4-7-16(22)25-10-13\/h2-10,26H,1H3,(H2,22,25)\/t17-\/m1\/s1", "inchi-key": "OLLSTZGMQOPNQB-QGZVFWFLSA-N", "molecularformula": "C18H15F3N4O3S", "molecularweight": "424.4", "heavyatoms": "29", "aromaticheavyatoms": "18", "stereocentres": "1", "fractioncsp3": "0.17", "rotatablebonds": "5", "h-bondacceptors": "9", "h-bonddonors": "2", "molarrefractivity": "97.42", "tpsa": "127.4", "ilogp": "2.13", "xlogp3": "1.31", "wlogp": "4.96", "mlogp": "0.82", "silicos-it_logp": "2.38", "consensus_logp": "2.32", "esol_logs": "-3.43", "esol_solubility_mg": "0.159", "esol_solubility_mol": "0.000375", "esol_class": "Soluble", "ali_logs": "-3.59", "ali_solubility_mg": "0.11", "ali_solubility_mol": "0.000259", "ali_class": "Soluble", "silicos-it_logsw": "-6.53", "silicos-it_solubility_mg": "0.000126", "silicos-it_solubility_mol": "0.000000296", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.96", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.55", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "6.154", "SASA": "653.23", "FOSA": "67.082", "FISA": "214.26", "PISA": "276.65", "WPSA": "95.227", "volume": "1146.37", "donorHB": "3", "accptHB": "7.5", "dip_2_V": "0.033038", "ACxDN_5_SA": "0.0198864", "glob": "0.810932", "QPpolrz": "38.514", "QPlogPC16": "12.389", "QPlogPoct": "22.351", "QPlogPw": "15.122", "QPlogPo_w": "2.308", "QPlogS": "-4.89", "CIQPlogS": "-5.819", "QPlogHERG": "-5.911", "QPPCaco": "92.048", "QPlogBB": "-1.737", "QPPMDCK": "124.802", "QPlogKp": "-3.918", "IP_eV": "9.106", "EA_eV": "1.281", "metab": "4", "QPlogKhsa": "-0.007", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "75.613", "SAfluorine": "95.018", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.00066029" }, { "gkdb_id": "GKRP5-20", "pdb_name": "GKRP5-20", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 1.885\u00b10.551", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1616", "pubchem_id": "71715076", "chembl_id": "CHEMBL3578075", "zinc_id": "ZINC000205797296", "bindingdb id": "", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylphenyl]-5-chloropyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)c1ccc(cc1)c1ncc(cc1Cl)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C19H12ClF6N3O3S\/c20-14-7-11(17(30,18(21,22)23)19(24,25)26)8-29-16(14)10-1-3-12(4-2-10)33(31,32)13-5-6-15(27)28-9-13\/h1-9,30H,(H2,27,28)", "inchi-key": "DMUBUPYRMGDZRX-UHFFFAOYSA-N", "molecularformula": "C19H12ClF6N3O3S", "molecularweight": "511.83", "heavyatoms": "33", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.16", "rotatablebonds": "6", "h-bondacceptors": "11", "h-bonddonors": "2", "molarrefractivity": "104.83", "tpsa": "114.5", "ilogp": "2.16", "xlogp3": "3.72", "wlogp": "8.03", "mlogp": "2.66", "silicos-it_logp": "4.17", "consensus_logp": "4.15", "esol_logs": "-5.36", "esol_solubility_mg": "0.00221", "esol_solubility_mol": "0.00000432", "esol_class": "Moderately soluble", "ali_logs": "-5.82", "ali_solubility_mg": "0.00078", "ali_solubility_mol": "0.00000152", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.92", "silicos-it_solubility_mg": "0.00000611", "silicos-it_solubility_mol": "1.19E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.78", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.14", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.69", "SASA": "687.791", "FOSA": "1.921", "FISA": "202.13", "PISA": "248.87", "WPSA": "234.86", "volume": "1220.42", "donorHB": "3", "accptHB": "6.5", "dip_2_V": "0.061878", "ACxDN_5_SA": "0.0163688", "glob": "0.803000", "QPpolrz": "41.211", "QPlogPC16": "12.653", "QPlogPoct": "23.727", "QPlogPw": "13.997", "QPlogPo_w": "3.707", "QPlogS": "-6.326", "CIQPlogS": "-7.928", "QPlogHERG": "-5.907", "QPPCaco": "119.962", "QPlogBB": "-1.312", "QPPMDCK": "967.135", "QPlogKp": "-3.792", "IP_eV": "9.058", "EA_eV": "1.291", "metab": "3", "QPlogKhsa": "0.323", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "72.9", "SAfluorine": "180.524", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "0", "Jm": "3.90098E-0" }, { "gkdb_id": "GKRP5-21", "pdb_name": "GKRP5-21", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 4.506\u00b10.778", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1617", "pubchem_id": "122178238", "chembl_id": "CHEMBL3578076", "zinc_id": "ZINC000473135986", "bindingdb id": "", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylphenyl]-5-methoxypyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "COc1cc(cnc1c1ccc(cc1)S(=O)(=O)c1ccc(nc1)N)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C20H15F6N3O4S\/c1-33-15-8-12(18(30,19(21,22)23)20(24,25)26)9-29-17(15)11-2-4-13(5-3-11)34(31,32)14-6-7-16(27)28-10-14\/h2-10,30H,1H3,(H2,27,28)", "inchi-key": "MIVQSMJVFRQQRI-UHFFFAOYSA-N", "molecularformula": "C20H15F6N3O4S", "molecularweight": "507.41", "heavyatoms": "34", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.2", "rotatablebonds": "7", "h-bondacceptors": "12", "h-bonddonors": "2", "molarrefractivity": "106.31", "tpsa": "123.7", "ilogp": "2.2", "xlogp3": "3.06", "wlogp": "7.38", "mlogp": "1.86", "silicos-it_logp": "3.6", "consensus_logp": "3.62", "esol_logs": "-4.84", "esol_solubility_mg": "0.00728", "esol_solubility_mol": "0.0000143", "esol_class": "Moderately soluble", "ali_logs": "-5.33", "ali_solubility_mg": "0.0024", "ali_solubility_mol": "0.00000472", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.44", "silicos-it_solubility_mg": "0.0000184", "silicos-it_solubility_mol": "3.63E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.22", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.32", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.652", "SASA": "702.481", "FOSA": "80.572", "FISA": "202.02", "PISA": "247.00", "WPSA": "172.88", "volume": "1257.33", "donorHB": "3", "accptHB": "7.25", "dip_2_V": "0.046575", "ACxDN_5_SA": "0.0178757", "glob": "0.80198", "QPpolrz": "42.029", "QPlogPC16": "12.667", "QPlogPoct": "23.87", "QPlogPw": "14.515", "QPlogPo_w": "3.411", "QPlogS": "-5.929", "CIQPlogS": "-7.554", "QPlogHERG": "-5.914", "QPPCaco": "120.253", "QPlogBB": "-1.528", "QPPMDCK": "443.687", "QPlogKp": "-3.701", "IP_eV": "9.005", "EA_eV": "1.152", "metab": "4", "QPlogKhsa": "0.252", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "71.189", "SAfluorine": "172.234", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.00011900" }, { "gkdb_id": "GKRP5-22", "pdb_name": "GKRP5-22", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.796\u00b10.303", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1618", "pubchem_id": "122178239", "chembl_id": "CHEMBL3578077", "zinc_id": "ZINC000002384643", "bindingdb id": "", "iupac name": "2-[4-(6-aminopyridin-3-yl)sulfonylphenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-3-carbonitrile", "smiles": "N#Cc1cc(cnc1c1ccc(cc1)S(=O)(=O)c1ccc(nc1)N)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C20H12F6N4O3S\/c21-19(22,23)18(31,20(24,25)26)13-7-12(8-27)17(30-9-13)11-1-3-14(4-2-11)34(32,33)15-5-6-16(28)29-10-15\/h1-7,9-10,31H,(H2,28,29)", "inchi-key": "VBDHWHUISVHCNK-UHFFFAOYSA-N", "molecularformula": "C20H12F6N4O3S", "molecularweight": "502.39", "heavyatoms": "34", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.15", "rotatablebonds": "6", "h-bondacceptors": "12", "h-bonddonors": "2", "molarrefractivity": "104.53", "tpsa": "138.3", "ilogp": "1.92", "xlogp3": "2.81", "wlogp": "7.24", "mlogp": "1.52", "silicos-it_logp": "3.58", "consensus_logp": "3.41", "esol_logs": "-4.72", "esol_solubility_mg": "0.00955", "esol_solubility_mol": "0.000019", "esol_class": "Moderately soluble", "ali_logs": "-5.37", "ali_solubility_mg": "0.00213", "ali_solubility_mol": "0.00000424", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.4", "silicos-it_solubility_mg": "0.0000198", "silicos-it_solubility_mol": "3.94E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.37", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.2", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "11.896", "SASA": "699.316", "FOSA": "1.921", "FISA": "261.42", "PISA": "254.8", "WPSA": "181.16", "volume": "1241.14", "donorHB": "3", "accptHB": "8", "dip_2_V": "0.114025", "ACxDN_5_SA": "0.0198142", "glob": "0.798679", "QPpolrz": "41.455", "QPlogPC16": "12.941", "QPlogPoct": "25.328", "QPlogPw": "15.707", "QPlogPo_w": "2.656", "QPlogS": "-6.706", "CIQPlogS": "-8.169", "QPlogHERG": "-6.005", "QPPCaco": "32.869", "QPlogBB": "-2.146", "QPPMDCK": "121.23", "QPlogKp": "-4.768", "IP_eV": "9.091", "EA_eV": "1.541", "metab": "3", "QPlogKhsa": "0.089", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "56.684", "SAfluorine": "180.523", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "0", "Jm": "1.68545E-0" }, { "gkdb_id": "GKRP5-23", "pdb_name": "GKRP5-23", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.084\u00b10.026", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1619", "pubchem_id": "71715077", "chembl_id": "CHEMBL3578078", "zinc_id": "ZINC000003831006", "bindingdb id": "", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylphenyl]-5-prop-1-ynylpyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "CC#Cc1cc(cnc1c1ccc(cc1)S(=O)(=O)c1ccc(nc1)N)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C22H15F6N3O3S\/c1-2-3-14-10-15(20(32,21(23,24)25)22(26,27)28)11-31-19(14)13-4-6-16(7-5-13)35(33,34)17-8-9-18(29)30-12-17\/h4-12,32H,1H3,(H2,29,30)", "inchi-key": "WKJNWGUQBRFMBN-UHFFFAOYSA-N", "molecularformula": "C22H15F6N3O3S", "molecularweight": "515.43", "heavyatoms": "35", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.18", "rotatablebonds": "6", "h-bondacceptors": "11", "h-bonddonors": "2", "molarrefractivity": "112.56", "tpsa": "114.5", "ilogp": "2.79", "xlogp3": "3.85", "wlogp": "7.82", "mlogp": "2.74", "silicos-it_logp": "4.51", "consensus_logp": "4.34", "esol_logs": "-5.45", "esol_solubility_mg": "0.00185", "esol_solubility_mol": "0.00000358", "esol_class": "Moderately soluble", "ali_logs": "-5.95", "ali_solubility_mg": "0.000576", "ali_solubility_mol": "0.00000112", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.77", "silicos-it_solubility_mg": "0.00000869", "silicos-it_solubility_mol": "1.69E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.71", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "2", "synthetic_accessibility": "3.52", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.82", "SASA": "735.656", "FOSA": "95.811", "FISA": "204.43", "PISA": "254.16", "WPSA": "181.24", "volume": "1317.98", "donorHB": "3", "accptHB": "6.5", "dip_2_V": "0.046395", "ACxDN_5_SA": "0.0153038", "glob": "0.790250", "QPpolrz": "44.524", "QPlogPC16": "13.289", "QPlogPoct": "24.368", "QPlogPw": "13.925", "QPlogPo_w": "4.082", "QPlogS": "-6.73", "CIQPlogS": "-8.001", "QPlogHERG": "-6.138", "QPPCaco": "114.102", "QPlogBB": "-1.596", "QPPMDCK": "465.883", "QPlogKp": "-3.72", "IP_eV": "9.068", "EA_eV": "1.159", "metab": "4", "QPlogKhsa": "0.517", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "74.707", "SAfluorine": "180.536", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "0", "Jm": "1.83037E-0" }, { "gkdb_id": "GKRP5-24", "pdb_name": "GKRP5-24", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.065\u00b10.004", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1620", "pubchem_id": "71715135", "chembl_id": "CHEMBL3578079", "zinc_id": "ZINC000012358605", "bindingdb id": "", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylphenyl]-5-(3-hydroxyprop-1-ynyl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "OCC#Cc1cc(cnc1c1ccc(cc1)S(=O)(=O)c1ccc(nc1)N)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C22H15F6N3O4S\/c23-21(24,25)20(33,22(26,27)28)15-10-14(2-1-9-32)19(31-11-15)13-3-5-16(6-4-13)36(34,35)17-7-8-18(29)30-12-17\/h3-8,10-12,32-33H,9H2,(H2,29,30)", "inchi-key": "QDURMADQEYTVDK-UHFFFAOYSA-N", "molecularformula": "C22H15F6N3O4S", "molecularweight": "531.43", "heavyatoms": "36", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.18", "rotatablebonds": "6", "h-bondacceptors": "12", "h-bonddonors": "3", "molarrefractivity": "113.72", "tpsa": "134.7", "ilogp": "2.17", "xlogp3": "2.6", "wlogp": "6.8", "mlogp": "1.94", "silicos-it_logp": "3.92", "consensus_logp": "3.49", "esol_logs": "-4.75", "esol_solubility_mg": "0.00952", "esol_solubility_mol": "0.0000179", "esol_class": "Moderately soluble", "ali_logs": "-5.08", "ali_solubility_mg": "0.00442", "ali_solubility_mol": "0.00000833", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.2", "silicos-it_solubility_mg": "0.0000338", "silicos-it_solubility_mol": "6.35E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.7", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "3.62", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.277", "SASA": "735.979", "FOSA": "68.728", "FISA": "235.86", "PISA": "250.20", "WPSA": "181.17", "volume": "1331.32", "donorHB": "4", "accptHB": "8.2", "dip_2_V": "0.064648", "ACxDN_5_SA": "0.0222832", "glob": "0.795223", "QPpolrz": "43.736", "QPlogPC16": "13.817", "QPlogPoct": "26.823", "QPlogPw": "16.81", "QPlogPo_w": "3.128", "QPlogS": "-5.816", "CIQPlogS": "-7.567", "QPlogHERG": "-6.039", "QPPCaco": "57.436", "QPlogBB": "-2.021", "QPPMDCK": "221.648", "QPlogKp": "-4.121", "IP_eV": "9.017", "EA_eV": "1.121", "metab": "4", "QPlogKhsa": "0.134", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "63.788", "SAfluorine": "180.536", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "0", "Jm": "6.14278E-0" }, { "gkdb_id": "GKRP5-25", "pdb_name": "GKRP5-25", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.021\u00b10.005", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1621", "pubchem_id": "71715133", "chembl_id": "CHEMBL3578080", "zinc_id": "ZINC000002034870", "bindingdb id": "", "iupac name": "2-[6-[4-(6-aminopyridin-3-yl)sulfonylphenyl]-5-(3-methoxyprop-1-ynyl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "COCC#Cc1cc(cnc1c1ccc(cc1)S(=O)(=O)c1ccc(nc1)N)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C23H17F6N3O4S\/c1-36-10-2-3-15-11-16(21(33,22(24,25)26)23(27,28)29)12-32-20(15)14-4-6-17(7-5-14)37(34,35)18-8-9-19(30)31-13-18\/h4-9,11-13,33H,10H2,1H3,(H2,30,31)", "inchi-key": "SZCHUQJVAMEDBM-UHFFFAOYSA-N", "molecularformula": "C23H17F6N3O4S", "molecularweight": "545.45", "heavyatoms": "37", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.22", "rotatablebonds": "7", "h-bondacceptors": "12", "h-bonddonors": "2", "molarrefractivity": "118.45", "tpsa": "123.7", "ilogp": "2.76", "xlogp3": "3.13", "wlogp": "7.45", "mlogp": "2.15", "silicos-it_logp": "4.48", "consensus_logp": "3.99", "esol_logs": "-5.09", "esol_solubility_mg": "0.00442", "esol_solubility_mol": "0.0000081", "esol_class": "Moderately soluble", "ali_logs": "-5.4", "ali_solubility_mg": "0.00218", "ali_solubility_mol": "0.00000399", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.88", "silicos-it_solubility_mg": "0.00000714", "silicos-it_solubility_mol": "1.31E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.4", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "3.79", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.289", "SASA": "783.009", "FOSA": "142.74", "FISA": "202.02", "PISA": "257.06", "WPSA": "181.16", "volume": "1400.84", "donorHB": "3", "accptHB": "8.2", "dip_2_V": "0.019971", "ACxDN_5_SA": "0.0181388", "glob": "0.773257", "QPpolrz": "46.584", "QPlogPC16": "14.154", "QPlogPoct": "25.513", "QPlogPw": "15.275", "QPlogPo_w": "3.94", "QPlogS": "-6.695", "CIQPlogS": "-7.953", "QPlogHERG": "-6.427", "QPPCaco": "120.253", "QPlogBB": "-1.787", "QPPMDCK": "492.583", "QPlogKp": "-3.473", "IP_eV": "9.045", "EA_eV": "1.179", "metab": "5", "QPlogKhsa": "0.341", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "74.284", "SAfluorine": "180.523", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "0", "Jm": "3.70711E-0" }, { "gkdb_id": "GKRP5-26", "pdb_name": "GKRP5-26", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.042\u00b10.007", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1622", "pubchem_id": "122178240", "chembl_id": "CHEMBL3578081", "zinc_id": "", "bindingdb id": "", "iupac name": "(2S)-4-[2-[4-(6-aminopyridin-3-yl)sulfonylphenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridin-3-yl]but-3-yn-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)c1ccc(cc1)c1ncc(cc1C#C[C@@H](O)C)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C23H17F6N3O4S\/c1-13(33)2-3-15-10-16(21(34,22(24,25)26)23(27,28)29)11-32-20(15)14-4-6-17(7-5-14)37(35,36)18-8-9-19(30)31-12-18\/h4-13,33-34H,1H3,(H2,30,31)\/t13-\/m0\/s1", "inchi-key": "BXXBQXYOMZHUMV-ZDUSSCGKSA-N", "molecularformula": "C23H17F6N3O4S", "molecularweight": "545.45", "heavyatoms": "37", "aromaticheavyatoms": "18", "stereocentres": "1", "fractioncsp3": "0.22", "rotatablebonds": "6", "h-bondacceptors": "12", "h-bonddonors": "3", "molarrefractivity": "118.53", "tpsa": "134.7", "ilogp": "2.37", "xlogp3": "3", "wlogp": "7.18", "mlogp": "2.15", "silicos-it_logp": "4.16", "consensus_logp": "3.77", "esol_logs": "-5.08", "esol_solubility_mg": "0.00458", "esol_solubility_mol": "0.0000084", "esol_class": "Moderately soluble", "ali_logs": "-5.49", "ali_solubility_mg": "0.00175", "ali_solubility_mol": "0.0000032", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.21", "silicos-it_solubility_mg": "0.0000336", "silicos-it_solubility_mol": "6.15E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.5", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.21", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.887", "SASA": "725.768", "FOSA": "64.092", "FISA": "245.48", "PISA": "235.01", "WPSA": "181.18", "volume": "1357.27", "donorHB": "4", "accptHB": "8.2", "dip_2_V": "0.087327", "ACxDN_5_SA": "0.0225968", "glob": "0.816856", "QPpolrz": "44.63", "QPlogPC16": "13.952", "QPlogPoct": "27.577", "QPlogPw": "16.748", "QPlogPo_w": "3.227", "QPlogS": "-5.654", "CIQPlogS": "-7.846", "QPlogHERG": "-5.616", "QPPCaco": "46.559", "QPlogBB": "-1.987", "QPPMDCK": "176.656", "QPlogKp": "-4.352", "IP_eV": "9.053", "EA_eV": "1.26", "metab": "4", "QPlogKhsa": "0.223", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "62.734", "SAfluorine": "180.536", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "5.38389E-0" }, { "gkdb_id": "GKRP5-27", "pdb_name": "GKRP5-27", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.211\u00b10.045", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1623", "pubchem_id": "122178241", "chembl_id": "CHEMBL3578082", "zinc_id": "", "bindingdb id": "", "iupac name": "4-[2-[4-(6-aminopyridin-3-yl)sulfonylphenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridin-3-yl]-2-methylbut-3-yn-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)c1ccc(cc1)c1ncc(cc1C#CC(O)(C)C)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C24H19F6N3O4S\/c1-21(2,34)10-9-15-11-16(22(35,23(25,26)27)24(28,29)30)12-33-20(15)14-3-5-17(6-4-14)38(36,37)18-7-8-19(31)32-13-18\/h3-8,11-13,34-35H,1-2H3,(H2,31,32)", "inchi-key": "RCCQDYKCTOZGFC-UHFFFAOYSA-N", "molecularformula": "C24H19F6N3O4S", "molecularweight": "559.48", "heavyatoms": "38", "aromaticheavyatoms": "18", "stereocentres": "0", "fractioncsp3": "0.25", "rotatablebonds": "6", "h-bondacceptors": "12", "h-bonddonors": "3", "molarrefractivity": "123.37", "tpsa": "134.7", "ilogp": "2.82", "xlogp3": "3.19", "wlogp": "7.57", "mlogp": "2.35", "silicos-it_logp": "4.41", "consensus_logp": "4.07", "esol_logs": "-5.27", "esol_solubility_mg": "0.00298", "esol_solubility_mol": "0.00000533", "esol_class": "Moderately soluble", "ali_logs": "-5.69", "ali_solubility_mg": "0.00114", "ali_solubility_mol": "0.00000203", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.58", "silicos-it_solubility_mg": "0.0000147", "silicos-it_solubility_mol": "2.62E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.45", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "3.88", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "5.607", "SASA": "791.489", "FOSA": "128.70", "FISA": "244.19", "PISA": "237.84", "WPSA": "180.74", "volume": "1440.83", "donorHB": "4", "accptHB": "7.25", "dip_2_V": "0.021821", "ACxDN_5_SA": "0.0183199", "glob": "0.779464", "QPpolrz": "48.001", "QPlogPC16": "14.879", "QPlogPoct": "27.196", "QPlogPw": "15.98", "QPlogPo_w": "4.055", "QPlogS": "-6.967", "CIQPlogS": "-8.482", "QPlogHERG": "-6.235", "QPPCaco": "47.886", "QPlogBB": "-2.215", "QPPMDCK": "181.101", "QPlogKp": "-4.318", "IP_eV": "9.048", "EA_eV": "1.174", "metab": "4", "QPlogKhsa": "0.535", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "67.805", "SAfluorine": "180.523", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "18", "noncon": "0", "Jm": "2.90011E-0" }, { "gkdb_id": "GKRP5-34", "pdb_name": "GKRP5-34", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.14\u00b10.036", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1624", "pubchem_id": "122178242", "chembl_id": "CHEMBL3578083", "zinc_id": "ZINC000473136660", "bindingdb id": "", "iupac name": "2-[6-[6-(6-Aminopyridin-3-yl)sulfonyl-2-(methylamino)pyridin-3-yl]pyridin-3-yl]-1,1,1-trifluoropropan-2-ol", "smiles": "CNc1nc(ccc1c1ccc(cn1)[C@](C(F)(F)F)(O)C)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C19H18F3N5O3S\/c1-18(28,19(20,21)22)11-3-6-14(25-9-11)13-5-8-16(27-17(13)24-2)31(29,30)12-4-7-15(23)26-10-12\/h3-10,28H,1-2H3,(H2,23,26)(H,24,27)\/t18-\/m1\/s1", "inchi-key": "UENQSWPRHPUNQA-GOSISDBHSA-N", "molecularformula": "C19H18F3N5O3S", "molecularweight": "453.44", "heavyatoms": "31", "aromaticheavyatoms": "18", "stereocentres": "1", "fractioncsp3": "0.21", "rotatablebonds": "6", "h-bondacceptors": "9", "h-bonddonors": "3", "molarrefractivity": "106.73", "tpsa": "139.4", "ilogp": "2.07", "xlogp3": "1.92", "wlogp": "4.82", "mlogp": "0.93", "silicos-it_logp": "2.13", "consensus_logp": "2.37", "esol_logs": "-3.89", "esol_solubility_mg": "0.0578", "esol_solubility_mol": "0.000127", "esol_class": "Soluble", "ali_logs": "-4.47", "ali_solubility_mg": "0.0153", "ali_solubility_mol": "0.0000337", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.94", "silicos-it_solubility_mg": "0.0000522", "silicos-it_solubility_mol": "0.000000115", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.7", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.97", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.625", "SASA": "684.849", "FOSA": "137.34", "FISA": "216.89", "PISA": "235.41", "WPSA": "95.191", "volume": "1235.86", "donorHB": "4", "accptHB": "8", "dip_2_V": "0.074965", "ACxDN_5_SA": "0.0233628", "glob": "0.813236", "QPpolrz": "41.059", "QPlogPC16": "13.193", "QPlogPoct": "25.489", "QPlogPw": "16.672", "QPlogPo_w": "2.436", "QPlogS": "-5.011", "CIQPlogS": "-6.112", "QPlogHERG": "-5.677", "QPPCaco": "86.906", "QPlogBB": "-1.811", "QPPMDCK": "117.232", "QPlogKp": "-4.016", "IP_eV": "8.531", "EA_eV": "1.097", "metab": "3", "QPlogKhsa": "0.043", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "75.916", "SAfluorine": "94.976", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.00042693" }, { "gkdb_id": "GKRP5-35", "pdb_name": "GKRP5-35", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.152\u00b10.022", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1625", "pubchem_id": "122178243", "chembl_id": "CHEMBL3578084", "zinc_id": "ZINC000473137691", "bindingdb id": "", "iupac name": "2-[6-[6-(6-Aminopyridin-3-yl)sulfonyl-2-(ethylamino)pyridin-3-yl]pyridin-3-yl]-1,1,1-trifluoropropan-2-ol", "smiles": "CCNc1nc(ccc1c1ccc(cn1)[C@](C(F)(F)F)(O)C)S(=O)(=O)c1ccc(nc1)N", "inchi": "InChI=1S\/C20H20F3N5O3S\/c1-3-25-18-14(15-7-4-12(10-26-15)19(2,29)20(21,22)23)6-9-17(28-18)32(30,31)13-5-8-16(24)27-11-13\/h4-11,29H,3H2,1-2H3,(H2,24,27)(H,25,28)\/t19-\/m1\/s1", "inchi-key": "ZNYWQWSQKLMSTM-LJQANCHMSA-N", "molecularformula": "C20H20F3N5O3S", "molecularweight": "467.46", "heavyatoms": "32", "aromaticheavyatoms": "18", "stereocentres": "1", "fractioncsp3": "0.25", "rotatablebonds": "7", "h-bondacceptors": "9", "h-bonddonors": "3", "molarrefractivity": "111.53", "tpsa": "139.4", "ilogp": "2.76", "xlogp3": "2.29", "wlogp": "5.21", "mlogp": "1.16", "silicos-it_logp": "2.52", "consensus_logp": "2.79", "esol_logs": "-4.14", "esol_solubility_mg": "0.0342", "esol_solubility_mol": "0.0000732", "esol_class": "Moderately soluble", "ali_logs": "-4.86", "ali_solubility_mg": "0.00651", "ali_solubility_mol": "0.0000139", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.33", "silicos-it_solubility_mg": "0.0000219", "silicos-it_solubility_mol": "4.69E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.53", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "4.07", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.863", "SASA": "684.744", "FOSA": "153.34", "FISA": "206.12", "PISA": "229.4", "WPSA": "95.88", "volume": "1265.01", "donorHB": "4", "accptHB": "8", "dip_2_V": "0.048876", "ACxDN_5_SA": "0.0233664", "glob": "0.826100", "QPpolrz": "41.526", "QPlogPC16": "13.335", "QPlogPoct": "25.265", "QPlogPw": "16.337", "QPlogPo_w": "2.697", "QPlogS": "-4.849", "CIQPlogS": "-6.384", "QPlogHERG": "-5.44", "QPPCaco": "109.967", "QPlogBB": "-1.697", "QPPMDCK": "152.51", "QPlogKp": "-3.742", "IP_eV": "8.685", "EA_eV": "1.084", "metab": "3", "QPlogKhsa": "0.085", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "79.271", "SAfluorine": "95.009", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.00119811" }, { "gkdb_id": "GKRP5-36", "pdb_name": "GKRP5-36", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.288\u00b10.092", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1626", "pubchem_id": "122178244", "chembl_id": "CHEMBL3576883", "zinc_id": "ZINC000473118608", "bindingdb id": "", "iupac name": "2-[6-[6-(6-Aminopyridin-3-yl)sulfonyl-2-(propan-2-ylamino)pyridin-3-yl]pyridin-3-yl]-1,1,1-trifluoropropan-2-ol", "smiles": "CC(Nc1nc(ccc1c1ccc(cn1)[C@](C(F)(F)F)(O)C)S(=O)(=O)c1ccc(nc1)N)C", "inchi": "InChI=1S\/C21H22F3N5O3S\/c1-12(2)28-19-15(16-7-4-13(10-26-16)20(3,30)21(22,23)24)6-9-18(29-19)33(31,32)14-5-8-17(25)27-11-14\/h4-12,30H,1-3H3,(H2,25,27)(H,28,29)\/t20-\/m1\/s1", "inchi-key": "KQUYOJWMGJXOCW-HXUWFJFHSA-N", "molecularformula": "C21H22F3N5O3S", "molecularweight": "481.49", "heavyatoms": "33", "aromaticheavyatoms": "18", "stereocentres": "1", "fractioncsp3": "0.29", "rotatablebonds": "7", "h-bondacceptors": "9", "h-bonddonors": "3", "molarrefractivity": "116.34", "tpsa": "139.4", "ilogp": "2.29", "xlogp3": "2.72", "wlogp": "5.59", "mlogp": "1.37", "silicos-it_logp": "2.75", "consensus_logp": "2.95", "esol_logs": "-4.48", "esol_solubility_mg": "0.0159", "esol_solubility_mol": "0.0000331", "esol_class": "Moderately soluble", "ali_logs": "-5.3", "ali_solubility_mg": "0.0024", "ali_solubility_mol": "0.00000498", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.34", "silicos-it_solubility_mg": "0.0000218", "silicos-it_solubility_mol": "4.52E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.31", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "4.18", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.893", "SASA": "714.992", "FOSA": "191.44", "FISA": "192.55", "PISA": "235.13", "WPSA": "95.848", "volume": "1319.09", "donorHB": "4", "accptHB": "8", "dip_2_V": "0.059955", "ACxDN_5_SA": "0.0223779", "glob": "0.813544", "QPpolrz": "43.745", "QPlogPC16": "13.796", "QPlogPoct": "26.102", "QPlogPw": "16.356", "QPlogPo_w": "3.106", "QPlogS": "-5.323", "CIQPlogS": "-6.658", "QPlogHERG": "-5.67", "QPPCaco": "147.868", "QPlogBB": "-1.623", "QPPMDCK": "209.962", "QPlogKp": "-3.472", "IP_eV": "8.599", "EA_eV": "1.044", "metab": "3", "QPlogKhsa": "0.199", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "83.97", "SAfluorine": "94.976", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.00077137" }, { "gkdb_id": "GKRP5-37", "pdb_name": "GKRP5-37", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.238\u00b10.101", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1627", "pubchem_id": "122178245", "chembl_id": "CHEMBL3578085", "zinc_id": "ZINC000473136324", "bindingdb id": "", "iupac name": "2-[6-[6-(6-Aminopyridin-3-yl)sulfonyl-2-(cyclopropylamino)pyridin-3-yl]pyridin-3-yl]-1,1,1-trifluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)c1ccc(c(n1)NC1CC1)c1ccc(cn1)[C@](C(F)(F)F)(O)C", "inchi": "InChI=1S\/C21H20F3N5O3S\/c1-20(30,21(22,23)24)12-2-7-16(26-10-12)15-6-9-18(29-19(15)28-13-3-4-13)33(31,32)14-5-8-17(25)27-11-14\/h2,5-11,13,30H,3-4H2,1H3,(H2,25,27)(H,28,29)\/t20-\/m1\/s1", "inchi-key": "PXOBWRSOEJFIBJ-HXUWFJFHSA-N", "molecularformula": "C21H20F3N5O3S", "molecularweight": "479.48", "heavyatoms": "33", "aromaticheavyatoms": "18", "stereocentres": "1", "fractioncsp3": "0.29", "rotatablebonds": "7", "h-bondacceptors": "9", "h-bonddonors": "3", "molarrefractivity": "114.23", "tpsa": "139.4", "ilogp": "2.56", "xlogp3": "2.48", "wlogp": "5.29", "mlogp": "1.37", "silicos-it_logp": "2.56", "consensus_logp": "2.85", "esol_logs": "-4.32", "esol_solubility_mg": "0.0231", "esol_solubility_mol": "0.0000482", "esol_class": "Moderately soluble", "ali_logs": "-5.05", "ali_solubility_mg": "0.00424", "ali_solubility_mol": "0.00000884", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.12", "silicos-it_solubility_mg": "0.0000361", "silicos-it_solubility_mol": "7.53E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.46", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "4.12", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.181", "SASA": "729.557", "FOSA": "203.43", "FISA": "211.80", "PISA": "218.48", "WPSA": "95.844", "volume": "1319.97", "donorHB": "4", "accptHB": "8", "dip_2_V": "0.063857", "ACxDN_5_SA": "0.0219311", "glob": "0.797659", "QPpolrz": "43.621", "QPlogPC16": "13.866", "QPlogPoct": "26.111", "QPlogPw": "16.409", "QPlogPo_w": "2.94", "QPlogS": "-5.555", "CIQPlogS": "-6.424", "QPlogHERG": "-5.848", "QPPCaco": "97.136", "QPlogBB": "-1.903", "QPPMDCK": "133.31", "QPlogKp": "-3.885", "IP_eV": "8.826", "EA_eV": "1.133", "metab": "3", "QPlogKhsa": "0.182", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "79.727", "SAfluorine": "94.967", "SAamideO": "0", "NandO": "8", "RuleOfThree": "0", "in34": "3", "in56": "18", "noncon": "3", "Jm": "0.00017408" }, { "gkdb_id": "GKRP5-38", "pdb_name": "GKRP5-38", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.099\u00b10.025", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1628", "pubchem_id": "122178246", "chembl_id": "CHEMBL3578086", "zinc_id": "ZINC000473135785", "bindingdb id": "", "iupac name": "2-[6-[6-(6-Aminopyridin-3-yl)sulfonyl-2-(cyclohexylamino)pyridin-3-yl]pyridin-3-yl]-1,1,1-trifluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)c1ccc(c(n1)NC1CCCCC1)c1ccc(cn1)[C@](C(F)(F)F)(O)C", "inchi": "InChI=1S\/C24H26F3N5O3S\/c1-23(33,24(25,26)27)15-7-10-19(29-13-15)18-9-12-21(32-22(18)31-16-5-3-2-4-6-16)36(34,35)17-8-11-20(28)30-14-17\/h7-14,16,33H,2-6H2,1H3,(H2,28,30)(H,31,32)\/t23-\/m1\/s1", "inchi-key": "KYAOTPJIJKJOOX-HSZRJFAPSA-N", "molecularformula": "C24H26F3N5O3S", "molecularweight": "521.56", "heavyatoms": "36", "aromaticheavyatoms": "18", "stereocentres": "1", "fractioncsp3": "0.38", "rotatablebonds": "7", "h-bondacceptors": "9", "h-bonddonors": "3", "molarrefractivity": "128.65", "tpsa": "139.4", "ilogp": "2.86", "xlogp3": "3.73", "wlogp": "6.52", "mlogp": "2", "silicos-it_logp": "3.26", "consensus_logp": "3.67", "esol_logs": "-5.33", "esol_solubility_mg": "0.00243", "esol_solubility_mol": "0.00000466", "esol_class": "Moderately soluble", "ali_logs": "-6.35", "ali_solubility_mg": "0.000233", "ali_solubility_mol": "0.000000446", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.91", "silicos-it_solubility_mg": "0.00000637", "silicos-it_solubility_mol": "1.22E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.83", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "2", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.45", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.225", "SASA": "742.376", "FOSA": "237.53", "FISA": "191.14", "PISA": "218.00", "WPSA": "95.691", "volume": "1421.37", "donorHB": "4", "accptHB": "8", "dip_2_V": "0.047591", "ACxDN_5_SA": "0.0215524", "glob": "0.823530", "QPpolrz": "47.674", "QPlogPC16": "14.561", "QPlogPoct": "27.358", "QPlogPw": "16.296", "QPlogPo_w": "3.726", "QPlogS": "-5.759", "CIQPlogS": "-7.417", "QPlogHERG": "-5.427", "QPPCaco": "152.487", "QPlogBB": "-1.563", "QPPMDCK": "216.628", "QPlogKp": "-3.506", "IP_eV": "8.667", "EA_eV": "1.097", "metab": "3", "QPlogKhsa": "0.46", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "74.879", "SAfluorine": "94.976", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "24", "noncon": "6", "Jm": "0.00028302" }, { "gkdb_id": "GKRP5-39", "pdb_name": "GKRP5-39", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.007\u00b10.002", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "PDB ID: 4OP3", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1629", "pubchem_id": "122178247", "chembl_id": "CHEMBL3578087", "zinc_id": "ZINC000473135816", "bindingdb id": "", "iupac name": "2-[6-[6-(6-Aminopyridin-3-yl)sulfonyl-2-anilinopyridin-3-yl]pyridin-3-yl]-1,1,1-trifluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)c1ccc(c(n1)Nc1ccccc1)c1ccc(cn1)[C@](C(F)(F)F)(O)C", "inchi": "InChI=1S\/C24H20F3N5O3S\/c1-23(33,24(25,26)27)15-7-10-19(29-13-15)18-9-12-21(32-22(18)31-16-5-3-2-4-6-16)36(34,35)17-8-11-20(28)30-14-17\/h2-14,33H,1H3,(H2,28,30)(H,31,32)\/t23-\/m1\/s1", "inchi-key": "LJCXNEAHAINFGA-HSZRJFAPSA-N", "molecularformula": "C24H20F3N5O3S", "molecularweight": "515.51", "heavyatoms": "36", "aromaticheavyatoms": "24", "stereocentres": "1", "fractioncsp3": "0.12", "rotatablebonds": "7", "h-bondacceptors": "9", "h-bonddonors": "3", "molarrefractivity": "126.96", "tpsa": "139.4", "ilogp": "2.31", "xlogp3": "3.48", "wlogp": "6.71", "mlogp": "2.06", "silicos-it_logp": "3.16", "consensus_logp": "3.54", "esol_logs": "-5.26", "esol_solubility_mg": "0.00283", "esol_solubility_mol": "0.0000055", "esol_class": "Moderately soluble", "ali_logs": "-6.09", "ali_solubility_mg": "0.000418", "ali_solubility_mol": "0.00000081", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9", "silicos-it_solubility_mg": "0.000000516", "silicos-it_solubility_mol": "0.000000001", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.97", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "2", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "4.3", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.504", "SASA": "780.972", "FOSA": "67.09", "FISA": "214.70", "PISA": "403.99", "WPSA": "95.191", "volume": "1409.37", "donorHB": "4", "accptHB": "8", "dip_2_V": "0.051316", "ACxDN_5_SA": "0.0204873", "glob": "0.778418", "QPpolrz": "48.97", "QPlogPC16": "16.109", "QPlogPoct": "28.061", "QPlogPw": "17.814", "QPlogPo_w": "3.653", "QPlogS": "-6.382", "CIQPlogS": "-7.686", "QPlogHERG": "-7.044", "QPPCaco": "91.178", "QPlogBB": "-2.047", "QPPMDCK": "123.472", "QPlogKp": "-3.285", "IP_eV": "8.642", "EA_eV": "1.151", "metab": "4", "QPlogKhsa": "0.379", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "70.456", "SAfluorine": "94.976", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "24", "noncon": "0", "Jm": "0.00011095" }, { "gkdb_id": "GKRP5-4", "pdb_name": "GKRP5-4", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 1.176\u00b10.173", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "PDB ID: 4OP2", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1612", "pubchem_id": "89528850", "chembl_id": "", "zinc_id": "ZINC000098208303", "bindingdb id": "", "iupac name": "(2R)-2-[4-[4-(6-aminopyridin-3-yl)sulfonylphenyl]phenyl]-1,1,1-trifluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)c1ccc(cc1)c1ccc(cc1)[C@](C(F)(F)F)(O)C", "inchi": "InChI=1S\/C20H17F3N2O3S\/c1-19(26,20(21,22)23)15-6-2-13(3-7-15)14-4-8-16(9-5-14)29(27,28)17-10-11-18(24)25-12-17\/h2-12,26H,1H3,(H2,24,25)\/t19-\/m1\/s1", "inchi-key": "XOWBHNIRCZERRH-LJQANCHMSA-N", "molecularformula": "C20H17F3N2O3S", "molecularweight": "422.42", "heavyatoms": "29", "aromaticheavyatoms": "18", "stereocentres": "1", "fractioncsp3": "0.15", "rotatablebonds": "5", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "101.83", "tpsa": "101.6", "ilogp": "2.47", "xlogp3": "3.38", "wlogp": "6.17", "mlogp": "2.88", "silicos-it_logp": "3.48", "consensus_logp": "3.68", "esol_logs": "-4.72", "esol_solubility_mg": "0.00809", "esol_solubility_mol": "0.0000192", "esol_class": "Moderately soluble", "ali_logs": "-5.19", "ali_solubility_mg": "0.00271", "ali_solubility_mol": "0.0000064", "ali_class": "Moderately soluble", "silicos-it_logsw": "-7.27", "silicos-it_solubility_mg": "0.0000225", "silicos-it_solubility_mol": "5.32E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.48", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.35", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.608", "SASA": "663.182", "FOSA": "67.085", "FISA": "187.57", "PISA": "311.94", "WPSA": "96.583", "volume": "1164.90", "donorHB": "3", "accptHB": "5.5", "dip_2_V": "0.079247", "ACxDN_5_SA": "0.0143645", "glob": "0.807345", "QPpolrz": "39.592", "QPlogPC16": "12.64", "QPlogPoct": "22.204", "QPlogPw": "13.234", "QPlogPo_w": "3.39", "QPlogS": "-5.58", "CIQPlogS": "-6.507", "QPlogHERG": "-6.137", "QPPCaco": "164.878", "QPlogBB": "-1.48", "QPPMDCK": "238.384", "QPlogKp": "-3.301", "IP_eV": "9.06", "EA_eV": "0.887", "metab": "2", "QPlogKhsa": "0.342", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "86.475", "SAfluorine": "95.008", "SAamideO": "0", "NandO": "5", "RuleOfThree": "0", "in34": "0", "in56": "18", "noncon": "0", "Jm": "0.00055497" }, { "gkdb_id": "GKRP5-40", "pdb_name": "GKRP5-40", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.233\u00b10.053", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1630", "pubchem_id": "122178248", "chembl_id": "CHEMBL3578088", "zinc_id": "ZINC000473136143", "bindingdb id": "", "iupac name": "2-[6-[6-(6-Aminopyridin-3-yl)sulfonyl-2-(benzylamino)pyridin-3-yl]pyridin-3-yl]-1,1,1-trifluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)c1ccc(c(n1)NCc1ccccc1)c1ccc(cn1)[C@](C(F)(F)F)(O)C", "inchi": "InChI=1S\/C25H22F3N5O3S\/c1-24(34,25(26,27)28)17-7-10-20(30-14-17)19-9-12-22(37(35,36)18-8-11-21(29)31-15-18)33-23(19)32-13-16-5-3-2-4-6-16\/h2-12,14-15,34H,13H2,1H3,(H2,29,31)(H,32,33)\/t24-\/m1\/s1", "inchi-key": "NINQGEYFRYPZAJ-XMMPIXPASA-N", "molecularformula": "C25H22F3N5O3S", "molecularweight": "529.53", "heavyatoms": "37", "aromaticheavyatoms": "24", "stereocentres": "1", "fractioncsp3": "0.16", "rotatablebonds": "8", "h-bondacceptors": "9", "h-bonddonors": "3", "molarrefractivity": "131.21", "tpsa": "139.4", "ilogp": "3.05", "xlogp3": "3.42", "wlogp": "6.23", "mlogp": "1.99", "silicos-it_logp": "3.56", "consensus_logp": "3.65", "esol_logs": "-5.23", "esol_solubility_mg": "0.00312", "esol_solubility_mol": "0.00000589", "esol_class": "Moderately soluble", "ali_logs": "-6.03", "ali_solubility_mg": "0.000495", "ali_solubility_mol": "0.000000935", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.39", "silicos-it_solubility_mg": "0.000000217", "silicos-it_solubility_mol": "4.09E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.1", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "2", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.29", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.395", "SASA": "814.981", "FOSA": "97.538", "FISA": "205.75", "PISA": "415.35", "WPSA": "96.33", "volume": "1480.72", "donorHB": "4", "accptHB": "8", "dip_2_V": "0.072973", "ACxDN_5_SA": "0.0196324", "glob": "0.770905", "QPpolrz": "51.292", "QPlogPC16": "16.839", "QPlogPoct": "29.102", "QPlogPw": "17.692", "QPlogPo_w": "4.16", "QPlogS": "-6.783", "CIQPlogS": "-7.963", "QPlogHERG": "-7.22", "QPPCaco": "110.845", "QPlogBB": "-2.051", "QPPMDCK": "154.703", "QPlogKp": "-2.984", "IP_eV": "8.599", "EA_eV": "1.144", "metab": "4", "QPlogKhsa": "0.507", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "74.944", "SAfluorine": "95.619", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "24", "noncon": "0", "Jm": "9.04782E-0" }, { "gkdb_id": "GKRP5-45", "pdb_name": "GKRP5-45", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 6.021\u00b11.26", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1631", "pubchem_id": "122178249", "chembl_id": "CHEMBL3578089", "zinc_id": "ZINC000473135036", "bindingdb id": "", "iupac name": "2-[6-[6-(6-Aminopyridin-3-yl)sulfonyl-2-phenoxypyridin-3-yl]pyridin-3-yl]-1,1,1-trifluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)c1ccc(c(n1)Oc1ccccc1)c1ccc(cn1)[C@](C(F)(F)F)(O)C", "inchi": "InChI=1S\/C24H19F3N4O4S\/c1-23(32,24(25,26)27)15-7-10-19(29-13-15)18-9-12-21(31-22(18)35-16-5-3-2-4-6-16)36(33,34)17-8-11-20(28)30-14-17\/h2-14,32H,1H3,(H2,28,30)\/t23-\/m1\/s1", "inchi-key": "DYWYMKBMDCNOKW-HSZRJFAPSA-N", "molecularformula": "C24H19F3N4O4S", "molecularweight": "516.49", "heavyatoms": "36", "aromaticheavyatoms": "24", "stereocentres": "1", "fractioncsp3": "0.12", "rotatablebonds": "7", "h-bondacceptors": "10", "h-bonddonors": "2", "molarrefractivity": "123.94", "tpsa": "136.6", "ilogp": "2.59", "xlogp3": "3.47", "wlogp": "6.76", "mlogp": "2.06", "silicos-it_logp": "3.48", "consensus_logp": "3.67", "esol_logs": "-5.26", "esol_solubility_mg": "0.00284", "esol_solubility_mol": "0.0000055", "esol_class": "Moderately soluble", "ali_logs": "-6.02", "ali_solubility_mg": "0.000491", "ali_solubility_mol": "0.00000095", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.69", "silicos-it_solubility_mg": "0.00000106", "silicos-it_solubility_mol": "2.05E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.99", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "2", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "4.33", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "12.615", "SASA": "736.99", "FOSA": "60.41", "FISA": "211.54", "PISA": "368.54", "WPSA": "96.493", "volume": "1377.23", "donorHB": "3", "accptHB": "8", "dip_2_V": "0.115553", "ACxDN_5_SA": "0.0188014", "glob": "0.812286", "QPpolrz": "47.346", "QPlogPC16": "15.182", "QPlogPoct": "27.001", "QPlogPw": "15.981", "QPlogPo_w": "3.654", "QPlogS": "-5.787", "CIQPlogS": "-7.809", "QPlogHERG": "-6.327", "QPPCaco": "97.684", "QPlogBB": "-1.819", "QPPMDCK": "135.226", "QPlogKp": "-3.352", "IP_eV": "9.155", "EA_eV": "1.268", "metab": "3", "QPlogKhsa": "0.398", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "70.997", "SAfluorine": "94.976", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "0", "in56": "24", "noncon": "0", "Jm": "0.00037496" }, { "gkdb_id": "GKRP5-46", "pdb_name": "GKRP5-46", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.015\u00b10.004", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1632", "pubchem_id": "122178250", "chembl_id": "CHEMBL3578090", "zinc_id": "ZINC000473136342", "bindingdb id": "", "iupac name": "2-[6-[6-(6-Aminopyridin-3-yl)sulfonyl-2-(pyridin-4-ylamino)pyridin-3-yl]pyridin-3-yl]-1,1,1-trifluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)c1ccc(c(n1)Nc1ccncc1)c1ccc(cn1)[C@](C(F)(F)F)(O)C", "inchi": "InChI=1S\/C23H19F3N6O3S\/c1-22(33,23(24,25)26)14-2-5-18(29-12-14)17-4-7-20(32-21(17)31-15-8-10-28-11-9-15)36(34,35)16-3-6-19(27)30-13-16\/h2-13,33H,1H3,(H2,27,30)(H,28,31,32)\/t22-\/m1\/s1", "inchi-key": "QBAPAHDQINABPY-JOCHJYFZSA-N", "molecularformula": "C23H19F3N6O3S", "molecularweight": "516.5", "heavyatoms": "36", "aromaticheavyatoms": "24", "stereocentres": "1", "fractioncsp3": "0.13", "rotatablebonds": "7", "h-bondacceptors": "10", "h-bonddonors": "3", "molarrefractivity": "124.76", "tpsa": "152.3", "ilogp": "2.3", "xlogp3": "2.41", "wlogp": "6.1", "mlogp": "1.07", "silicos-it_logp": "2.59", "consensus_logp": "2.9", "esol_logs": "-4.59", "esol_solubility_mg": "0.0132", "esol_solubility_mol": "0.0000256", "esol_class": "Moderately soluble", "ali_logs": "-5.25", "ali_solubility_mg": "0.00289", "ali_solubility_mol": "0.0000056", "ali_class": "Moderately soluble", "silicos-it_logsw": "-8.63", "silicos-it_solubility_mg": "0.00000122", "silicos-it_solubility_mol": "2.36E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.74", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "4.3", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "9.832", "SASA": "774.683", "FOSA": "67.09", "FISA": "243.22", "PISA": "369.17", "WPSA": "95.191", "volume": "1397.50", "donorHB": "4", "accptHB": "9.5", "dip_2_V": "0.069167", "ACxDN_5_SA": "0.0245261", "glob": "0.780325", "QPpolrz": "48.163", "QPlogPC16": "15.944", "QPlogPoct": "28.923", "QPlogPw": "19.234", "QPlogPo_w": "2.786", "QPlogS": "-5.881", "CIQPlogS": "-7.152", "QPlogHERG": "-6.847", "QPPCaco": "48.912", "QPlogBB": "-2.348", "QPPMDCK": "62.982", "QPlogKp": "-3.934", "IP_eV": "8.975", "EA_eV": "1.276", "metab": "5", "QPlogKhsa": "0.119", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "60.539", "SAfluorine": "94.976", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "24", "noncon": "0", "Jm": "7.91644E-0" }, { "gkdb_id": "GKRP5-47", "pdb_name": "GKRP5-47", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.038\u00b10.007", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1633", "pubchem_id": "122178251", "chembl_id": "CHEMBL3578091", "zinc_id": "ZINC000473136720", "bindingdb id": "", "iupac name": "2-[6-[6-(6-Aminopyridin-3-yl)sulfonyl-2-(pyridin-3-ylamino)pyridin-3-yl]pyridin-3-yl]-1,1,1-trifluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)c1ccc(c(n1)Nc1cccnc1)c1ccc(cn1)[C@](C(F)(F)F)(O)C", "inchi": "InChI=1S\/C23H19F3N6O3S\/c1-22(33,23(24,25)26)14-4-7-18(29-11-14)17-6-9-20(32-21(17)31-15-3-2-10-28-12-15)36(34,35)16-5-8-19(27)30-13-16\/h2-13,33H,1H3,(H2,27,30)(H,31,32)\/t22-\/m1\/s1", "inchi-key": "UMAJLFWMSYDGBK-JOCHJYFZSA-N", "molecularformula": "C23H19F3N6O3S", "molecularweight": "516.5", "heavyatoms": "36", "aromaticheavyatoms": "24", "stereocentres": "1", "fractioncsp3": "0.13", "rotatablebonds": "7", "h-bondacceptors": "10", "h-bonddonors": "3", "molarrefractivity": "124.76", "tpsa": "152.3", "ilogp": "2.01", "xlogp3": "2.41", "wlogp": "6.1", "mlogp": "1.07", "silicos-it_logp": "2.59", "consensus_logp": "2.84", "esol_logs": "-4.59", "esol_solubility_mg": "0.0132", "esol_solubility_mol": "0.0000256", "esol_class": "Moderately soluble", "ali_logs": "-5.25", "ali_solubility_mg": "0.00289", "ali_solubility_mol": "0.0000056", "ali_class": "Moderately soluble", "silicos-it_logsw": "-8.63", "silicos-it_solubility_mg": "0.00000122", "silicos-it_solubility_mol": "2.36E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.74", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "4.34", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.546", "SASA": "720.577", "FOSA": "67.09", "FISA": "207.00", "PISA": "351.50", "WPSA": "94.976", "volume": "1346.15", "donorHB": "4", "accptHB": "9.5", "dip_2_V": "0.042296", "ACxDN_5_SA": "0.0263678", "glob": "0.818240", "QPpolrz": "45.939", "QPlogPC16": "14.949", "QPlogPoct": "27.725", "QPlogPw": "18.737", "QPlogPo_w": "2.762", "QPlogS": "-5.039", "CIQPlogS": "-7.152", "QPlogHERG": "-6.149", "QPPCaco": "107.855", "QPlogBB": "-1.747", "QPPMDCK": "147.653", "QPlogKp": "-3.328", "IP_eV": "8.636", "EA_eV": "1.215", "metab": "7", "QPlogKhsa": "0.049", "HumanOralAbsorption": "2", "PercentHumanOralAbsorption": "66.544", "SAfluorine": "94.976", "SAamideO": "0", "NandO": "9", "RuleOfThree": "1", "in34": "0", "in56": "24", "noncon": "0", "Jm": "0.00221750" }, { "gkdb_id": "GKRP5-48", "pdb_name": "GKRP5-48", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.12\u00b10.034", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1634", "pubchem_id": "122178252", "chembl_id": "CHEMBL3578092", "zinc_id": "ZINC000473134023", "bindingdb id": "", "iupac name": "2-[6-[6-(6-Aminopyridin-3-yl)sulfonyl-2-(pyridin-2-ylamino)pyridin-3-yl]pyridin-3-yl]-1,1,1-trifluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)c1ccc(c(n1)Nc1ccccn1)c1ccc(cn1)[C@](C(F)(F)F)(O)C", "inchi": "InChI=1S\/C23H19F3N6O3S\/c1-22(33,23(24,25)26)14-5-8-17(29-12-14)16-7-10-20(32-21(16)31-19-4-2-3-11-28-19)36(34,35)15-6-9-18(27)30-13-15\/h2-13,33H,1H3,(H2,27,30)(H,28,31,32)\/t22-\/m1\/s1", "inchi-key": "AYCYQFOAZRLEHT-JOCHJYFZSA-N", "molecularformula": "C23H19F3N6O3S", "molecularweight": "516.5", "heavyatoms": "36", "aromaticheavyatoms": "24", "stereocentres": "1", "fractioncsp3": "0.13", "rotatablebonds": "7", "h-bondacceptors": "10", "h-bonddonors": "3", "molarrefractivity": "124.76", "tpsa": "152.3", "ilogp": "2.3", "xlogp3": "2.75", "wlogp": "6.1", "mlogp": "1.07", "silicos-it_logp": "2.59", "consensus_logp": "2.96", "esol_logs": "-4.81", "esol_solubility_mg": "0.00807", "esol_solubility_mol": "0.0000156", "esol_class": "Moderately soluble", "ali_logs": "-5.6", "ali_solubility_mg": "0.00128", "ali_solubility_mol": "0.00000249", "ali_class": "Moderately soluble", "silicos-it_logsw": "-8.63", "silicos-it_solubility_mg": "0.00000122", "silicos-it_solubility_mol": "2.36E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.5", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "4.31", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.135", "SASA": "732.324", "FOSA": "67.09", "FISA": "209.27", "PISA": "360.70", "WPSA": "95.255", "volume": "1370.60", "donorHB": "4", "accptHB": "9", "dip_2_V": "0.074942", "ACxDN_5_SA": "0.0245793", "glob": "0.814836", "QPpolrz": "47.006", "QPlogPC16": "15.261", "QPlogPoct": "28.298", "QPlogPw": "18.351", "QPlogPo_w": "3.082", "QPlogS": "-5.346", "CIQPlogS": "-7.336", "QPlogHERG": "-6.248", "QPPCaco": "102.649", "QPlogBB": "-1.786", "QPPMDCK": "140.459", "QPlogKp": "-3.338", "IP_eV": "8.503", "EA_eV": "1.136", "metab": "5", "QPlogKhsa": "0.177", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "68.033", "SAfluorine": "95.04", "SAamideO": "0", "NandO": "9", "RuleOfThree": "0", "in34": "0", "in56": "24", "noncon": "0", "Jm": "0.00107073" }, { "gkdb_id": "GKRP5-58", "pdb_name": "GKRP5-58", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.48\u00b10.048", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1635", "pubchem_id": "122178253", "chembl_id": "CHEMBL3578093", "zinc_id": "ZINC000473134449", "bindingdb id": "", "iupac name": "2-[2-[5-(6-Aminopyridin-3-yl)sulfonylthiophen-2-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)c1ccc(s1)c1ncc(cn1)[C@](C(F)(F)F)(O)C", "inchi": "InChI=1S\/C16H13F3N4O3S2\/c1-15(24,16(17,18)19)9-6-22-14(23-7-9)11-3-5-13(27-11)28(25,26)10-2-4-12(20)21-8-10\/h2-8,24H,1H3,(H2,20,21)\/t15-\/m1\/s1", "inchi-key": "CNCSRJXQZGFKQH-OAHLLOKOSA-N", "molecularformula": "C16H13F3N4O3S2", "molecularweight": "430.42", "heavyatoms": "28", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.19", "rotatablebonds": "5", "h-bondacceptors": "9", "h-bonddonors": "2", "molarrefractivity": "95.3", "tpsa": "155.6", "ilogp": "1.91", "xlogp3": "1.74", "wlogp": "5.03", "mlogp": "1.07", "silicos-it_logp": "3.03", "consensus_logp": "2.56", "esol_logs": "-3.72", "esol_solubility_mg": "0.0812", "esol_solubility_mol": "0.000189", "esol_class": "Soluble", "ali_logs": "-4.63", "ali_solubility_mg": "0.0102", "ali_solubility_mol": "0.0000237", "ali_class": "Moderately soluble", "silicos-it_logsw": "-5.79", "silicos-it_solubility_mg": "0.000695", "silicos-it_solubility_mol": "0.00000161", "silicos-it_class": "Moderately soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.69", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.82", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "Yes", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.556", "SASA": "647.941", "FOSA": "67.173", "FISA": "222.42", "PISA": "237.77", "WPSA": "120.57", "volume": "1128.27", "donorHB": "3", "accptHB": "7.5", "dip_2_V": "0.050599", "ACxDN_5_SA": "0.0200487", "glob": "0.808920", "QPpolrz": "38.06", "QPlogPC16": "12.176", "QPlogPoct": "22.556", "QPlogPw": "15.129", "QPlogPo_w": "2.178", "QPlogS": "-5.005", "CIQPlogS": "-5.876", "QPlogHERG": "-5.758", "QPPCaco": "77.03", "QPlogBB": "-1.708", "QPPMDCK": "141.729", "QPlogKp": "-4.301", "IP_eV": "8.999", "EA_eV": "1.551", "metab": "5", "QPlogKhsa": "-0.01", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "73.465", "SAfluorine": "95.031", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00017916" }, { "gkdb_id": "GKRP5-59", "pdb_name": "GKRP5-59", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.129\u00b10.03", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "PDB ID: 4OP1", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1636", "pubchem_id": "122178259", "chembl_id": "CHEMBL3578099", "zinc_id": "ZINC000098208302", "bindingdb id": "", "iupac name": "2-[6-[5-(6-Aminopyridin-3-yl)sulfonylthiophen-2-yl]-5-chloropyridin-3-yl]-1,1,1-trifluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)c1ccc(s1)c1ncc(cc1Cl)[C@](C(F)(F)F)(O)C", "inchi": "InChI=1S\/C17H13ClF3N3O3S2\/c1-16(25,17(19,20)21)9-6-11(18)15(24-7-9)12-3-5-14(28-12)29(26,27)10-2-4-13(22)23-8-10\/h2-8,25H,1H3,(H2,22,23)\/t16-\/m1\/s1", "inchi-key": "KMKJDWRQGUEOJR-MRXNPFEDSA-N", "molecularformula": "C17H13ClF3N3O3S2", "molecularweight": "463.88", "heavyatoms": "29", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.18", "rotatablebonds": "5", "h-bondacceptors": "8", "h-bonddonors": "2", "molarrefractivity": "102.51", "tpsa": "142.7", "ilogp": "2.25", "xlogp3": "3.02", "wlogp": "6.28", "mlogp": "1.93", "silicos-it_logp": "4.23", "consensus_logp": "3.54", "esol_logs": "-4.72", "esol_solubility_mg": "0.00879", "esol_solubility_mol": "0.0000189", "esol_class": "Moderately soluble", "ali_logs": "-5.68", "ali_solubility_mg": "0.000961", "ali_solubility_mol": "0.00000207", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.75", "silicos-it_solubility_mg": "0.0000833", "silicos-it_solubility_mol": "0.000000179", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.99", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "4", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.891", "SASA": "655.27", "FOSA": "67.079", "FISA": "203.57", "PISA": "233.18", "WPSA": "151.43", "volume": "1158.16", "donorHB": "3", "accptHB": "6.5", "dip_2_V": "0.102419", "ACxDN_5_SA": "0.0171812", "glob": "0.813939", "QPpolrz": "39.212", "QPlogPC16": "12.515", "QPlogPoct": "23.211", "QPlogPw": "14.013", "QPlogPo_w": "2.99", "QPlogS": "-5.59", "CIQPlogS": "-6.905", "QPlogHERG": "-5.655", "QPPCaco": "116.259", "QPlogBB": "-1.415", "QPPMDCK": "326.385", "QPlogKp": "-3.97", "IP_eV": "9.018", "EA_eV": "1.517", "metab": "4", "QPlogKhsa": "0.22", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "81.418", "SAfluorine": "95.018", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00012784" }, { "gkdb_id": "GKRP5-60", "pdb_name": "GKRP5-60", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.051\u00b10.015", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1637", "pubchem_id": "122178260", "chembl_id": "CHEMBL3578100", "zinc_id": "ZINC000003831006", "bindingdb id": "", "iupac name": "2-[6-[5-(6-Aminopyridin-3-yl)sulfonylthiophen-2-yl]-5-prop-1-ynylpyridin-3-yl]-1,1,1-trifluoropropan-2-ol", "smiles": "CC#Cc1cc(cnc1c1ccc(s1)S(=O)(=O)c1ccc(nc1)N)[C@](C(F)(F)F)(O)C", "inchi": "InChI=1S\/C20H16F3N3O3S2\/c1-3-4-12-9-13(19(2,27)20(21,22)23)10-26-18(12)15-6-8-17(30-15)31(28,29)14-5-7-16(24)25-11-14\/h5-11,27H,1-2H3,(H2,24,25)\/t19-\/m1\/s1", "inchi-key": "WNQFIUIJXPOGMC-LJQANCHMSA-N", "molecularformula": "C20H16F3N3O3S2", "molecularweight": "467.48", "heavyatoms": "31", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.2", "rotatablebonds": "5", "h-bondacceptors": "8", "h-bonddonors": "2", "molarrefractivity": "110.25", "tpsa": "142.7", "ilogp": "2.98", "xlogp3": "3.15", "wlogp": "6.08", "mlogp": "2.03", "silicos-it_logp": "4.55", "consensus_logp": "3.76", "esol_logs": "-4.8", "esol_solubility_mg": "0.00743", "esol_solubility_mol": "0.0000159", "esol_class": "Moderately soluble", "ali_logs": "-5.82", "ali_solubility_mg": "0.00071", "ali_solubility_mol": "0.00000152", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.6", "silicos-it_solubility_mg": "0.000118", "silicos-it_solubility_mol": "0.000000253", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.92", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "1", "leadlikeness_violations": "1", "synthetic_accessibility": "4.26", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "Yes", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.261", "SASA": "680.145", "FOSA": "139.47", "FISA": "193.48", "PISA": "243.82", "WPSA": "103.35", "volume": "1228.02", "donorHB": "3", "accptHB": "6.5", "dip_2_V": "0.085740", "ACxDN_5_SA": "0.0165528", "glob": "0.815397", "QPpolrz": "41.468", "QPlogPC16": "12.841", "QPlogPoct": "23.494", "QPlogPw": "13.84", "QPlogPo_w": "3.317", "QPlogS": "-5.626", "CIQPlogS": "-6.977", "QPlogHERG": "-5.682", "QPPCaco": "144.898", "QPlogBB": "-1.485", "QPPMDCK": "225.802", "QPlogKp": "-3.65", "IP_eV": "9.049", "EA_eV": "1.411", "metab": "5", "QPlogKhsa": "0.353", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "85.043", "SAfluorine": "95.021", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00024729" }, { "gkdb_id": "GKRP5-65", "pdb_name": "GKRP5-65", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 1.93\u00b11.05", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1638", "pubchem_id": "122178254", "chembl_id": "CHEMBL3578094", "zinc_id": "ZINC000473137668", "bindingdb id": "", "iupac name": "2-[4-[5-(6-Aminopyridin-3-yl)sulfonylthiophen-2-yl]phenyl]-1,1,1-trifluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)c1ccc(s1)c1ccc(cc1)[C@](C(F)(F)F)(O)C", "inchi": "InChI=1S\/C18H15F3N2O3S2\/c1-17(24,18(19,20)21)12-4-2-11(3-5-12)14-7-9-16(27-14)28(25,26)13-6-8-15(22)23-10-13\/h2-10,24H,1H3,(H2,22,23)\/t17-\/m1\/s1", "inchi-key": "ZFFCSBWPPVKQSW-QGZVFWFLSA-N", "molecularformula": "C18H15F3N2O3S2", "molecularweight": "428.45", "heavyatoms": "28", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.17", "rotatablebonds": "5", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "99.71", "tpsa": "129.9", "ilogp": "2.75", "xlogp3": "3.43", "wlogp": "6.24", "mlogp": "2.47", "silicos-it_logp": "4.12", "consensus_logp": "3.8", "esol_logs": "-4.78", "esol_solubility_mg": "0.00717", "esol_solubility_mol": "0.0000167", "esol_class": "Moderately soluble", "ali_logs": "-5.84", "ali_solubility_mg": "0.000622", "ali_solubility_mol": "0.00000145", "ali_class": "Moderately soluble", "silicos-it_logsw": "-6.54", "silicos-it_solubility_mg": "0.000124", "silicos-it_solubility_mol": "0.00000029", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.48", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.78", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.024", "SASA": "650.56", "FOSA": "67.085", "FISA": "190.32", "PISA": "277.18", "WPSA": "115.96", "volume": "1140.42", "donorHB": "3", "accptHB": "5.5", "dip_2_V": "0.088110", "ACxDN_5_SA": "0.0146432", "glob": "0.811436", "QPpolrz": "38.922", "QPlogPC16": "12.312", "QPlogPoct": "22.188", "QPlogPw": "13.214", "QPlogPo_w": "3.256", "QPlogS": "-5.616", "CIQPlogS": "-6.567", "QPlogHERG": "-5.905", "QPPCaco": "155.274", "QPlogBB": "-1.38", "QPPMDCK": "285.295", "QPlogKp": "-3.571", "IP_eV": "9.054", "EA_eV": "1.406", "metab": "3", "QPlogKhsa": "0.326", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "85.229", "SAfluorine": "95.008", "SAamideO": "0", "NandO": "5", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00027883" }, { "gkdb_id": "GKRP5-86", "pdb_name": "GKRP5-86", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.534\u00b10.052", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1639", "pubchem_id": "122178255", "chembl_id": "CHEMBL3578095", "zinc_id": "ZINC000473136928", "bindingdb id": "", "iupac name": "2-[4-[5-(6-aminopyridin-3-yl)sulfonyl-1,3-thiazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)c1cnc(s1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C17H11F6N3O3S2\/c18-16(19,20)15(27,17(21,22)23)10-3-1-9(2-4-10)14-26-8-13(30-14)31(28,29)11-5-6-12(24)25-7-11\/h1-8,27H,(H2,24,25)", "inchi-key": "VEMNCZMADJQYTF-UHFFFAOYSA-N", "molecularformula": "C17H11F6N3O3S2", "molecularweight": "483.41", "heavyatoms": "31", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.18", "rotatablebonds": "6", "h-bondacceptors": "11", "h-bonddonors": "2", "molarrefractivity": "97.69", "tpsa": "142.7", "ilogp": "2.22", "xlogp3": "3.52", "wlogp": "7.43", "mlogp": "2.04", "silicos-it_logp": "4.17", "consensus_logp": "3.88", "esol_logs": "-5.06", "esol_solubility_mg": "0.00417", "esol_solubility_mol": "0.00000862", "esol_class": "Moderately soluble", "ali_logs": "-6.2", "ali_solubility_mg": "0.000303", "ali_solubility_mol": "0.000000627", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.61", "silicos-it_solubility_mg": "0.000119", "silicos-it_solubility_mol": "0.000000246", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.75", "lipinski_violations": "0", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.36", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.655", "SASA": "660.282", "FOSA": "1.921", "FISA": "204.88", "PISA": "249.72", "WPSA": "203.75", "volume": "1158.87", "donorHB": "3", "accptHB": "7", "dip_2_V": "0.050563", "ACxDN_5_SA": "0.0183624", "glob": "0.808092", "QPpolrz": "39.399", "QPlogPC16": "11.863", "QPlogPoct": "23.105", "QPlogPw": "14.658", "QPlogPo_w": "3.013", "QPlogS": "-5.769", "CIQPlogS": "-7.108", "QPlogHERG": "-5.828", "QPPCaco": "112.981", "QPlogBB": "-1.33", "QPPMDCK": "612.27", "QPlogKp": "-3.936", "IP_eV": "9.153", "EA_eV": "1.819", "metab": "3", "QPlogKhsa": "0.139", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "81.334", "SAfluorine": "180.526", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "0", "Jm": "9.53583E-0" }, { "gkdb_id": "GKRP5-87", "pdb_name": "GKRP5-87", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.023\u00b10.006", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1640", "pubchem_id": "122178262", "chembl_id": "CHEMBL3578102", "zinc_id": "ZINC000473136654", "bindingdb id": "", "iupac name": "(2R)-2-[4-[5-(6-aminopyridin-3-yl)sulfonyl-1,3-thiazol-2-yl]-3-chlorophenyl]-1,1,1-trifluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)c1cnc(s1)c1ccc(cc1Cl)[C@](C(F)(F)F)(O)C", "inchi": "InChI=1S\/C17H13ClF3N3O3S2\/c1-16(25,17(19,20)21)9-2-4-11(12(18)6-9)15-24-8-14(28-15)29(26,27)10-3-5-13(22)23-7-10\/h2-8,25H,1H3,(H2,22,23)\/t16-\/m1\/s1", "inchi-key": "UEFBMKGVQXOXRD-MRXNPFEDSA-N", "molecularformula": "C17H13ClF3N3O3S2", "molecularweight": "463.88", "heavyatoms": "29", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.18", "rotatablebonds": "5", "h-bondacceptors": "8", "h-bonddonors": "2", "molarrefractivity": "102.51", "tpsa": "142.7", "ilogp": "2.33", "xlogp3": "3.41", "wlogp": "6.28", "mlogp": "2.2", "silicos-it_logp": "4.23", "consensus_logp": "3.69", "esol_logs": "-4.97", "esol_solubility_mg": "0.00499", "esol_solubility_mol": "0.0000108", "esol_class": "Moderately soluble", "ali_logs": "-6.09", "ali_solubility_mg": "0.000378", "ali_solubility_mol": "0.000000816", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.75", "silicos-it_solubility_mg": "0.0000833", "silicos-it_solubility_mol": "0.000000179", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.71", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.85", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "10.836", "SASA": "662.658", "FOSA": "67.114", "FISA": "197.01", "PISA": "225.01", "WPSA": "173.51", "volume": "1164.19", "donorHB": "3", "accptHB": "7", "dip_2_V": "0.100852", "ACxDN_5_SA": "0.0182965", "glob": "0.807654", "QPpolrz": "39.375", "QPlogPC16": "12.629", "QPlogPoct": "23.557", "QPlogPw": "14.431", "QPlogPo_w": "2.955", "QPlogS": "-5.676", "CIQPlogS": "-6.719", "QPlogHERG": "-5.717", "QPPCaco": "134.159", "QPlogBB": "-1.326", "QPPMDCK": "503.399", "QPlogKp": "-3.878", "IP_eV": "9.132", "EA_eV": "1.732", "metab": "3", "QPlogKhsa": "0.152", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "82.329", "SAfluorine": "95.026", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00012966" }, { "gkdb_id": "GKRP5-88", "pdb_name": "GKRP5-88", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.037\u00b10.017", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. 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(USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1642", "pubchem_id": "122178263", "chembl_id": "CHEMBL3578103", "zinc_id": "ZINC000473136654", "bindingdb id": "", "iupac name": "(2S)-2-[4-[5-(6-aminopyridin-3-yl)sulfonyl-1,3-thiazol-2-yl]-3-chlorophenyl]-1,1,1-trifluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)c1cnc(s1)c1ccc(cc1Cl)[C@@](C(F)(F)F)(O)C", "inchi": "InChI=1S\/C17H13ClF3N3O3S2\/c1-16(25,17(19,20)21)9-2-4-11(12(18)6-9)15-24-8-14(28-15)29(26,27)10-3-5-13(22)23-7-10\/h2-8,25H,1H3,(H2,22,23)\/t16-\/m0\/s1", "inchi-key": "UEFBMKGVQXOXRD-INIZCTEOSA-N", "molecularformula": "C17H13ClF3N3O3S2", "molecularweight": "463.88", "heavyatoms": "29", "aromaticheavyatoms": "17", "stereocentres": "1", "fractioncsp3": "0.18", "rotatablebonds": "5", "h-bondacceptors": "8", "h-bonddonors": "2", "molarrefractivity": "102.51", "tpsa": "142.7", "ilogp": "2.31", "xlogp3": "3.41", "wlogp": "6.28", "mlogp": "2.2", "silicos-it_logp": "4.23", "consensus_logp": "3.69", "esol_logs": "-4.97", "esol_solubility_mg": "0.00499", "esol_solubility_mol": "0.0000108", "esol_class": "Moderately soluble", "ali_logs": "-6.09", "ali_solubility_mg": "0.000378", "ali_solubility_mol": "0.000000816", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.75", "silicos-it_solubility_mg": "0.0000833", "silicos-it_solubility_mol": "0.000000179", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.71", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "3.85", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "8.156", "SASA": "662.609", "FOSA": "67.052", "FISA": "197.05", "PISA": "224.93", "WPSA": "173.56", "volume": "1164.40", "donorHB": "3", "accptHB": "7", "dip_2_V": "0.057124", "ACxDN_5_SA": "0.0182979", "glob": "0.807813", "QPpolrz": "39.383", "QPlogPC16": "12.631", "QPlogPoct": "22.961", "QPlogPw": "14.431", "QPlogPo_w": "2.956", "QPlogS": "-5.675", "CIQPlogS": "-6.719", "QPlogHERG": "-5.714", "QPPCaco": "134.032", "QPlogBB": "-1.325", "QPPMDCK": "503.233", "QPlogKp": "-3.879", "IP_eV": "9.108", "EA_eV": "1.709", "metab": "3", "QPlogKhsa": "0.153", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "82.329", "SAfluorine": "95.025", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00012950" }, { "gkdb_id": "GKRP5-90", "pdb_name": "GKRP5-90", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.015\u00b10.002", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. 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(USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. 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(USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. 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(USA)", "primaryreference": "Tamayo, N. A. et al. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 5. A Novel Aryl Sulfone Series, Optimization Through Conformational Analysis. J. Med. Chem. (2015)", "doi": "doi:10.1021\/jm5018175", "indexval": "1648", "pubchem_id": "122178256", "chembl_id": "CHEMBL3578096", "zinc_id": "ZINC000473136356", "bindingdb id": "", "iupac name": "2-[4-[4-(6-aminopyridin-3-yl)sulfonyl-1,3-thiazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol", "smiles": "Nc1ccc(cn1)S(=O)(=O)c1csc(n1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O", "inchi": "InChI=1S\/C17H11F6N3O3S2\/c18-16(19,20)15(27,17(21,22)23)10-3-1-9(2-4-10)14-26-13(8-30-14)31(28,29)11-5-6-12(24)25-7-11\/h1-8,27H,(H2,24,25)", "inchi-key": "QGHJQMLDDYAKOF-UHFFFAOYSA-N", "molecularformula": "C17H11F6N3O3S2", "molecularweight": "483.41", "heavyatoms": "31", "aromaticheavyatoms": "17", "stereocentres": "0", "fractioncsp3": "0.18", "rotatablebonds": "6", "h-bondacceptors": "11", "h-bonddonors": "2", "molarrefractivity": "97.69", "tpsa": "142.7", "ilogp": "2.15", "xlogp3": "3.52", "wlogp": "7.43", "mlogp": "2.04", "silicos-it_logp": "4.17", "consensus_logp": "3.86", "esol_logs": "-5.06", "esol_solubility_mg": "0.00417", "esol_solubility_mol": "0.00000862", "esol_class": "Moderately soluble", "ali_logs": "-6.2", "ali_solubility_mg": "0.000303", "ali_solubility_mol": "0.000000627", "ali_class": "Poorly soluble", "silicos-it_logsw": "-6.61", "silicos-it_solubility_mg": "0.000119", "silicos-it_solubility_mol": "0.000000246", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.75", "lipinski_violations": "0", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.38", "thiazole_thiadiazole": "Yes", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-2", "dipole": "7.266", "SASA": "660.936", "FOSA": "1.921", "FISA": "189.98", "PISA": "245.51", "WPSA": "223.52", "volume": "1160.69", "donorHB": "3", "accptHB": "7", "dip_2_V": "0.045488", "ACxDN_5_SA": "0.0183442", "glob": "0.808133", "QPpolrz": "39.431", "QPlogPC16": "11.885", "QPlogPoct": "23.065", "QPlogPw": "14.536", "QPlogPo_w": "3.198", "QPlogS": "-5.866", "CIQPlogS": "-7.108", "QPlogHERG": "-5.807", "QPPCaco": "156.43", "QPlogBB": "-1.129", "QPPMDCK": "1116.78", "QPlogKp": "-3.676", "IP_eV": "9.1", "EA_eV": "1.62", "metab": "3", "QPlogKhsa": "0.144", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "84.944", "SAfluorine": "180.526", "SAamideO": "0", "NandO": "6", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "0", "Jm": "0.00013881" }, { "gkdb_id": "GKRP6-11", "pdb_name": "GKRP6-11", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.052", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Pennington, L. D. et al. Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disrupters of Glucokinase-Glucokinase Regulatory Protein (GK-GKRP) Binding: Strategic Use of a N \u2192 S (nN \u2192 \u03c3\u2217 S-X) Interaction for Conformational Constraint. J. Med. Chem. (2015)", "doi": "doi:10.1021\/acs.jmedchem.5b01367", "indexval": "1654", "pubchem_id": "66556625", "chembl_id": "CHEMBL3747784", "zinc_id": "ZINC000203729558", "bindingdb id": "BDBM50500204", "iupac name": "N-[(R)-1-benzofuran-2-yl-(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide", "smiles": "Clc1ccccc1[C@H](c1cc2c(o1)cccc2)NS(=O)(=O)c1ccc2c(c1)OCCCO2", "inchi": "InChI=1S\/C24H20ClNO5S\/c25-19-8-3-2-7-18(19)24(23-14-16-6-1-4-9-20(16)31-23)26-32(27,28)17-10-11-21-22(15-17)30-13-5-12-29-21\/h1-4,6-11,14-15,24,26H,5,12-13H2\/t24-\/m1\/s1", "inchi-key": "PHIWVLWYGPATHV-XMMPIXPASA-N", "molecularformula": "C24H20ClNO5S", "molecularweight": "469.94", "heavyatoms": "32", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.17", "rotatablebonds": "5", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "121.77", "tpsa": "86.15", "ilogp": "3.8", "xlogp3": "5.22", "wlogp": "6.07", "mlogp": "2.8", "silicos-it_logp": "4.51", "consensus_logp": "4.48", "esol_logs": "-6.2", "esol_solubility_mg": "0.000298", "esol_solubility_mol": "0.000000634", "esol_class": "Poorly soluble", "ali_logs": "-6.78", "ali_solubility_mg": "0.0000785", "ali_solubility_mol": "0.000000167", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.13", "silicos-it_solubility_mg": "0.000000351", "silicos-it_solubility_mol": "7.46E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.46", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.29", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "5.301", "SASA": "685.67", "FOSA": "143.56", "FISA": "79.192", "PISA": "426.15", "WPSA": "36.763", "volume": "1272.90", "donorHB": "1", "accptHB": "6.5", "dip_2_V": "0.022078", "ACxDN_5_SA": "0.0094798", "glob": "0.828413", "QPpolrz": "45.647", "QPlogPC16": "14.085", "QPlogPoct": "20.677", "QPlogPw": "11.584", "QPlogPo_w": "4.646", "QPlogS": "-5.699", "CIQPlogS": "-7.236", "QPlogHERG": "-6.341", "QPPCaco": "1757.62", "QPlogBB": "-0.417", "QPPMDCK": "1447.01", "QPlogKp": "-0.998", "IP_eV": "9.02", "EA_eV": "0.705", "metab": "3", "QPlogKhsa": "0.589", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "3", "Jm": "0.09436258" }, { "gkdb_id": "GKRP6-12", "pdb_name": "GKRP6-12", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.017", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "PDB ID: 4PX3", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Pennington, L. D. et al. Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disrupters of Glucokinase-Glucokinase Regulatory Protein (GK-GKRP) Binding: Strategic Use of a N \u2192 S (nN \u2192 \u03c3\u2217 S-X) Interaction for Conformational Constraint. J. Med. Chem. (2015)", "doi": "doi:10.1021\/acs.jmedchem.5b01367", "indexval": "1655", "pubchem_id": "70818806", "chembl_id": "CHEMBL3746456", "zinc_id": "ZINC000143673636", "bindingdb id": "BDBM50500205", "iupac name": "N-[(R)-1-benzothiophen-2-yl-(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide", "smiles": "Clc1ccccc1[C@H](c1cc2c(s1)cccc2)NS(=O)(=O)c1ccc2c(c1)OCCCO2", "inchi": "InChI=1S\/C24H20ClNO4S2\/c25-19-8-3-2-7-18(19)24(23-14-16-6-1-4-9-22(16)31-23)26-32(27,28)17-10-11-20-21(15-17)30-13-5-12-29-20\/h1-4,6-11,14-15,24,26H,5,12-13H2\/t24-\/m1\/s1", "inchi-key": "TYGYAUYMFQMBTE-XMMPIXPASA-N", "molecularformula": "C24H20ClNO4S2", "molecularweight": "486", "heavyatoms": "32", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.17", "rotatablebonds": "5", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "127.38", "tpsa": "101.2", "ilogp": "3.94", "xlogp3": "5.83", "wlogp": "6.54", "mlogp": "3.61", "silicos-it_logp": "5.76", "consensus_logp": "5.14", "esol_logs": "-6.68", "esol_solubility_mg": "0.000101", "esol_solubility_mol": "0.000000208", "esol_class": "Poorly soluble", "ali_logs": "-7.73", "ali_solubility_mg": "0.00000911", "ali_solubility_mol": "1.87E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.17", "silicos-it_solubility_mg": "0.000000332", "silicos-it_solubility_mol": "6.82E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.13", "lipinski_violations": "0", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.1", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "6.764", "SASA": "678.494", "FOSA": "144.10", "FISA": "76.973", "PISA": "392.47", "WPSA": "64.94", "volume": "1288.68", "donorHB": "1", "accptHB": "6", "dip_2_V": "0.035501", "ACxDN_5_SA": "0.0088431", "glob": "0.844081", "QPpolrz": "45.957", "QPlogPC16": "14.163", "QPlogPoct": "20.844", "QPlogPw": "10.84", "QPlogPo_w": "5.047", "QPlogS": "-5.885", "CIQPlogS": "-7.772", "QPlogHERG": "-5.927", "QPPCaco": "1844.84", "QPlogBB": "-0.299", "QPPMDCK": "2175.52", "QPlogKp": "-1.076", "IP_eV": "8.806", "EA_eV": "0.827", "metab": "3", "QPlogKhsa": "0.741", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "3", "Jm": "0.05328743" }, { "gkdb_id": "GKRP6-13", "pdb_name": "GKRP6-13", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.1", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Pennington, L. D. et al. Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disrupters of Glucokinase-Glucokinase Regulatory Protein (GK-GKRP) Binding: Strategic Use of a N \u2192 S (nN \u2192 \u03c3\u2217 S-X) Interaction for Conformational Constraint. J. Med. Chem. (2015)", "doi": "doi:10.1021\/acs.jmedchem.5b01367", "indexval": "1656", "pubchem_id": "90195507", "chembl_id": "", "zinc_id": "ZINC000143231412", "bindingdb id": "", "iupac name": "(3R)-N-[(R)-1-benzothiophen-2-yl-(2-chlorophenyl)methyl]-3-hydroxy-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide", "smiles": "O[C@H]1COc2c(OC1)ccc(c2)S(=O)(=O)N[C@H](c1ccccc1Cl)c1cc2c(s1)cccc2", "inchi": "InChI=1S\/C24H20ClNO5S2\/c25-19-7-3-2-6-18(19)24(23-11-15-5-1-4-8-22(15)32-23)26-33(28,29)17-9-10-20-21(12-17)31-14-16(27)13-30-20\/h1-12,16,24,26-27H,13-14H2\/t16-,24-\/m1\/s1", "inchi-key": "VDVAAGOLMLJQEY-VOIUYBSRSA-N", "molecularformula": "C24H20ClNO5S2", "molecularweight": "502", "heavyatoms": "33", "aromaticheavyatoms": "21", "stereocentres": "2", "fractioncsp3": "0.17", "rotatablebonds": "5", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "128.54", "tpsa": "121.4", "ilogp": "2.89", "xlogp3": "4.86", "wlogp": "5.51", "mlogp": "2.8", "silicos-it_logp": "4.87", "consensus_logp": "4.19", "esol_logs": "-6.16", "esol_solubility_mg": "0.000351", "esol_solubility_mol": "0.0000007", "esol_class": "Poorly soluble", "ali_logs": "-7.15", "ali_solubility_mg": "0.0000359", "ali_solubility_mol": "7.15E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.34", "silicos-it_solubility_mg": "0.00000228", "silicos-it_solubility_mol": "4.55E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.91", "lipinski_violations": "1", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.42", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "8.115", "SASA": "655.859", "FOSA": "122.75", "FISA": "89.764", "PISA": "382.62", "WPSA": "60.714", "volume": "1277.56", "donorHB": "2", "accptHB": "7.7", "dip_2_V": "0.051545", "ACxDN_5_SA": "0.0166033", "glob": "0.868181", "QPpolrz": "44.776", "QPlogPC16": "14.29", "QPlogPoct": "23.103", "QPlogPw": "13.722", "QPlogPo_w": "4.075", "QPlogS": "-4.758", "CIQPlogS": "-7.347", "QPlogHERG": "-5.49", "QPPCaco": "1395.30", "QPlogBB": "-0.443", "QPPMDCK": "1525.15", "QPlogKp": "-1.25", "IP_eV": "8.781", "EA_eV": "0.755", "metab": "4", "QPlogKhsa": "0.363", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "94.132", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "3", "Jm": "0.49257546" }, { "gkdb_id": "GKRP6-14", "pdb_name": "GKRP6-14", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.074", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Pennington, L. D. et al. Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disrupters of Glucokinase-Glucokinase Regulatory Protein (GK-GKRP) Binding: Strategic Use of a N \u2192 S (nN \u2192 \u03c3\u2217 S-X) Interaction for Conformational Constraint. J. Med. Chem. (2015)", "doi": "doi:10.1021\/acs.jmedchem.5b01367", "indexval": "1657", "pubchem_id": "90195515", "chembl_id": "", "zinc_id": "ZINC000143231826", "bindingdb id": "", "iupac name": "(3R)-N-[(R)-1-benzothiophen-2-yl-(2-chlorophenyl)methyl]-3-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide", "smiles": "F[C@H]1COc2c(OC1)ccc(c2)S(=O)(=O)N[C@H](c1ccccc1Cl)c1cc2c(s1)cccc2", "inchi": "InChI=1S\/C24H19ClFNO4S2\/c25-19-7-3-2-6-18(19)24(23-11-15-5-1-4-8-22(15)32-23)27-33(28,29)17-9-10-20-21(12-17)31-14-16(26)13-30-20\/h1-12,16,24,27H,13-14H2\/t16-,24-\/m1\/s1", "inchi-key": "JRUJLWQVCJSIOM-VOIUYBSRSA-N", "molecularformula": "C24H19ClFNO4S2", "molecularweight": "503.99", "heavyatoms": "33", "aromaticheavyatoms": "21", "stereocentres": "2", "fractioncsp3": "0.17", "rotatablebonds": "5", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "127.43", "tpsa": "101.2", "ilogp": "3.17", "xlogp3": "5.89", "wlogp": "6.91", "mlogp": "3.72", "silicos-it_logp": "5.77", "consensus_logp": "5.09", "esol_logs": "-6.82", "esol_solubility_mg": "0.0000769", "esol_solubility_mol": "0.000000153", "esol_class": "Poorly soluble", "ali_logs": "-7.79", "ali_solubility_mg": "0.00000818", "ali_solubility_mol": "1.62E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.19", "silicos-it_solubility_mg": "0.000000322", "silicos-it_solubility_mol": "6.40E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.19", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.36", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "0", "dipole": "5.924", "SASA": "689.457", "FOSA": "116.90", "FISA": "81.105", "PISA": "398.00", "WPSA": "93.435", "volume": "1299.31", "donorHB": "1", "accptHB": "6", "dip_2_V": "0.027010", "ACxDN_5_SA": "0.0087025", "glob": "0.835221", "QPpolrz": "46.435", "QPlogPC16": "13.984", "QPlogPoct": "21.034", "QPlogPw": "10.942", "QPlogPo_w": "5.197", "QPlogS": "-6.202", "CIQPlogS": "-8.143", "QPlogHERG": "-6.096", "QPPCaco": "1685.71", "QPlogBB": "-0.284", "QPPMDCK": "2826.94", "QPlogKp": "-1.132", "IP_eV": "9.022", "EA_eV": "1.021", "metab": "3", "QPlogKhsa": "0.765", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "89.213", "SAfluorine": "40.532", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "3", "Jm": "0.02332807" }, { "gkdb_id": "GKRP6-15", "pdb_name": "GKRP6-15", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.81", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Pennington, L. D. et al. Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disrupters of Glucokinase-Glucokinase Regulatory Protein (GK-GKRP) Binding: Strategic Use of a N \u2192 S (nN \u2192 \u03c3\u2217 S-X) Interaction for Conformational Constraint. J. Med. Chem. (2015)", "doi": "doi:10.1021\/acs.jmedchem.5b01367", "indexval": "1658", "pubchem_id": "66557138", "chembl_id": "CHEMBL3747590", "zinc_id": "ZINC000203745658", "bindingdb id": "BDBM50500207", "iupac name": "N-[(R)-1-benzothiophen-2-yl-(2-chlorophenyl)methyl]-3,3-difluoro-2,4-dihydro-1,5-benzodioxepine-7-sulfonamide", "smiles": "Clc1ccccc1[C@H](c1cc2c(s1)cccc2)NS(=O)(=O)c1ccc2c(c1)OCC(CO2)(F)F", "inchi": "InChI=1S\/C24H18ClF2NO4S2\/c25-18-7-3-2-6-17(18)23(22-11-15-5-1-4-8-21(15)33-22)28-34(29,30)16-9-10-19-20(12-16)32-14-24(26,27)13-31-19\/h1-12,23,28H,13-14H2\/t23-\/m1\/s1", "inchi-key": "QAVHRDTZAMVYJS-HSZRJFAPSA-N", "molecularformula": "C24H18ClF2NO4S2", "molecularweight": "521.98", "heavyatoms": "34", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.17", "rotatablebonds": "5", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "127.52", "tpsa": "101.2", "ilogp": "3.68", "xlogp3": "6.15", "wlogp": "7.63", "mlogp": "3.82", "silicos-it_logp": "6.17", "consensus_logp": "5.49", "esol_logs": "-7.08", "esol_solubility_mg": "0.0000436", "esol_solubility_mol": "8.36E-08", "esol_class": "Poorly soluble", "ali_logs": "-8.06", "ali_solubility_mg": "0.00000455", "ali_solubility_mol": "8.72E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.67", "silicos-it_solubility_mg": "0.000000111", "silicos-it_solubility_mol": "2.13E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.12", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.09", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "4.385", "SASA": "702.689", "FOSA": "83.433", "FISA": "77.976", "PISA": "404.57", "WPSA": "136.70", "volume": "1321.29", "donorHB": "1", "accptHB": "6", "dip_2_V": "0.014551", "ACxDN_5_SA": "0.0085386", "glob": "0.828710", "QPpolrz": "47.378", "QPlogPC16": "14.031", "QPlogPoct": "21.385", "QPlogPw": "11.012", "QPlogPo_w": "5.528", "QPlogS": "-6.625", "CIQPlogS": "-8.515", "QPlogHERG": "-6.233", "QPPCaco": "1804.89", "QPlogBB": "-0.159", "QPPMDCK": "5253.24", "QPlogKp": "-1.051", "IP_eV": "8.893", "EA_eV": "0.982", "metab": "3", "QPlogKhsa": "0.822", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "91.679", "SAfluorine": "76.559", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "0", "in56": "21", "noncon": "3", "Jm": "0.01098767" }, { "gkdb_id": "GKRP6-16", "pdb_name": "GKRP6-16", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.16", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Pennington, L. D. et al. Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disrupters of Glucokinase-Glucokinase Regulatory Protein (GK-GKRP) Binding: Strategic Use of a N \u2192 S (nN \u2192 \u03c3\u2217 S-X) Interaction for Conformational Constraint. J. Med. Chem. (2015)", "doi": "doi:10.1021\/acs.jmedchem.5b01367", "indexval": "1659", "pubchem_id": "70819298", "chembl_id": "CHEMBL3746391", "zinc_id": "ZINC000203745633", "bindingdb id": "BDBM50500195", "iupac name": "N-[(R)-(2-chlorophenyl)-([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide", "smiles": "Clc1ccccc1[C@H](c1nc2c(s1)nccc2)NS(=O)(=O)c1ccc2c(c1)OCCCO2", "inchi": "InChI=1S\/C22H18ClN3O4S2\/c23-16-6-2-1-5-15(16)20(22-25-17-7-3-10-24-21(17)31-22)26-32(27,28)14-8-9-18-19(13-14)30-12-4-11-29-18\/h1-3,5-10,13,20,26H,4,11-12H2\/t20-\/m1\/s1", "inchi-key": "ICOXSWPOKXQVLK-HXUWFJFHSA-N", "molecularformula": "C22H18ClN3O4S2", "molecularweight": "487.98", "heavyatoms": "32", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.18", "rotatablebonds": "5", "h-bondacceptors": "7", "h-bonddonors": "1", "molarrefractivity": "122.97", "tpsa": "127.0", "ilogp": "3.43", "xlogp3": "4.53", "wlogp": "5.33", "mlogp": "1.85", "silicos-it_logp": "4.63", "consensus_logp": "3.96", "esol_logs": "-5.87", "esol_solubility_mg": "0.000651", "esol_solubility_mol": "0.00000133", "esol_class": "Moderately soluble", "ali_logs": "-6.92", "ali_solubility_mg": "0.0000587", "ali_solubility_mol": "0.00000012", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.42", "silicos-it_solubility_mg": "0.00000186", "silicos-it_solubility_mol": "3.81E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.06", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.18", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "-1", "dipole": "5.292", "SASA": "665.022", "FOSA": "147.95", "FISA": "106.37", "PISA": "339.00", "WPSA": "71.688", "volume": "1267.35", "donorHB": "1", "accptHB": "8.5", "dip_2_V": "0.022094", "ACxDN_5_SA": "0.0127815", "glob": "0.851648", "QPpolrz": "44.592", "QPlogPC16": "13.85", "QPlogPoct": "21.645", "QPlogPw": "13.108", "QPlogPo_w": "3.625", "QPlogS": "-4.743", "CIQPlogS": "-6.779", "QPlogHERG": "-5.549", "QPPCaco": "970.932", "QPlogBB": "-0.54", "QPPMDCK": "1183.61", "QPlogKp": "-1.806", "IP_eV": "9.451", "EA_eV": "1.221", "metab": "4", "QPlogKhsa": "0.181", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "3", "Jm": "0.13786832" }, { "gkdb_id": "GKRP6-17", "pdb_name": "GKRP6-17", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 2.5", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Pennington, L. D. et al. Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disrupters of Glucokinase-Glucokinase Regulatory Protein (GK-GKRP) Binding: Strategic Use of a N \u2192 S (nN \u2192 \u03c3\u2217 S-X) Interaction for Conformational Constraint. J. Med. Chem. (2015)", "doi": "doi:10.1021\/acs.jmedchem.5b01367", "indexval": "1660", "pubchem_id": "127038966", "chembl_id": "CHEMBL3746762", "zinc_id": "ZINC000653786519", "bindingdb id": "BDBM50500215", "iupac name": "N-[(R)-1-benzothiophen-2-yl-(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide", "smiles": "Clc1ccccc1[C@H](c1cc2c(s1)cccc2)NS(=O)(=O)c1ccc2c(c1)OCCO2", "inchi": "InChI=1S\/C23H18ClNO4S2\/c24-18-7-3-2-6-17(18)23(22-13-15-5-1-4-8-21(15)30-22)25-31(26,27)16-9-10-19-20(14-16)29-12-11-28-19\/h1-10,13-14,23,25H,11-12H2\/t23-\/m1\/s1", "inchi-key": "LBZRWOSPKDKIOG-HSZRJFAPSA-N", "molecularformula": "C23H18ClNO4S2", "molecularweight": "471.98", "heavyatoms": "31", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.13", "rotatablebonds": "5", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "122.57", "tpsa": "101.2", "ilogp": "3.74", "xlogp3": "5.48", "wlogp": "6.15", "mlogp": "3.41", "silicos-it_logp": "5.53", "consensus_logp": "4.86", "esol_logs": "-6.39", "esol_solubility_mg": "0.000192", "esol_solubility_mol": "0.000000407", "esol_class": "Poorly soluble", "ali_logs": "-7.36", "ali_solubility_mg": "0.0000204", "ali_solubility_mol": "4.32E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.9", "silicos-it_solubility_mg": "0.000000591", "silicos-it_solubility_mol": "1.25E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.29", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.02", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "7.396", "SASA": "663.385", "FOSA": "92.986", "FISA": "79.784", "PISA": "421.46", "WPSA": "69.15", "volume": "1262.96", "donorHB": "1", "accptHB": "6", "dip_2_V": "0.043312", "ACxDN_5_SA": "0.0090445", "glob": "0.851778", "QPpolrz": "45.204", "QPlogPC16": "14.187", "QPlogPoct": "20.789", "QPlogPw": "11.021", "QPlogPo_w": "4.919", "QPlogS": "-5.637", "CIQPlogS": "-7.788", "QPlogHERG": "-5.94", "QPPCaco": "1735.02", "QPlogBB": "-0.301", "QPPMDCK": "2146.92", "QPlogKp": "-1.025", "IP_eV": "8.981", "EA_eV": "0.99", "metab": "3", "QPlogKhsa": "0.675", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "5", "RuleOfThree": "0", "in34": "0", "in56": "25", "noncon": "2", "Jm": "0.10281847" }, { "gkdb_id": "GKRP6-18", "pdb_name": "GKRP6-18", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 6.5", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Pennington, L. D. et al. Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disrupters of Glucokinase-Glucokinase Regulatory Protein (GK-GKRP) Binding: Strategic Use of a N \u2192 S (nN \u2192 \u03c3\u2217 S-X) Interaction for Conformational Constraint. J. Med. Chem. (2015)", "doi": "doi:10.1021\/acs.jmedchem.5b01367", "indexval": "1661", "pubchem_id": "127038967", "chembl_id": "CHEMBL3746703", "zinc_id": "ZINC000653786516", "bindingdb id": "BDBM50500211", "iupac name": "N-[(R)-1-benzothiophen-2-yl-(2-chlorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide", "smiles": "Clc1ccccc1[C@H](c1cc2c(s1)cccc2)NS(=O)(=O)c1ccc2c(c1)OCO2", "inchi": "InChI=1S\/C22H16ClNO4S2\/c23-17-7-3-2-6-16(17)22(21-11-14-5-1-4-8-20(14)29-21)24-30(25,26)15-9-10-18-19(12-15)28-13-27-18\/h1-12,22,24H,13H2\/t22-\/m1\/s1", "inchi-key": "KZZKOTOGIMELBM-JOCHJYFZSA-N", "molecularformula": "C22H16ClNO4S2", "molecularweight": "457.95", "heavyatoms": "30", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.09", "rotatablebonds": "5", "h-bondacceptors": "5", "h-bonddonors": "1", "molarrefractivity": "117.77", "tpsa": "101.2", "ilogp": "2.47", "xlogp3": "5.57", "wlogp": "6.11", "mlogp": "3.6", "silicos-it_logp": "5.3", "consensus_logp": "4.61", "esol_logs": "-6.38", "esol_solubility_mg": "0.000192", "esol_solubility_mol": "0.00000042", "esol_class": "Poorly soluble", "ali_logs": "-7.46", "ali_solubility_mg": "0.000016", "ali_solubility_mol": "3.49E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.64", "silicos-it_solubility_mg": "0.00000106", "silicos-it_solubility_mol": "2.31E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.14", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.89", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "0", "dipole": "7.033", "SASA": "623.108", "FOSA": "72.232", "FISA": "80.868", "PISA": "395.83", "WPSA": "74.175", "volume": "1168.36", "donorHB": "1", "accptHB": "6", "dip_2_V": "0.042338", "ACxDN_5_SA": "0.0096291", "glob": "0.860969", "QPpolrz": "41.174", "QPlogPC16": "13.211", "QPlogPoct": "19.349", "QPlogPw": "10.759", "QPlogPo_w": "4.31", "QPlogS": "-4.954", "CIQPlogS": "-7.504", "QPlogHERG": "-5.669", "QPPCaco": "1694.46", "QPlogBB": "-0.283", "QPPMDCK": "2229.66", "QPlogKp": "-1.135", "IP_eV": "9.046", "EA_eV": "1.058", "metab": "3", "QPlogKhsa": "0.425", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "5", "RuleOfThree": "0", "in34": "0", "in56": "24", "noncon": "1", "Jm": "0.37292275" }, { "gkdb_id": "GKRP6-19", "pdb_name": "GKRP6-19", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 7.3", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Pennington, L. D. et al. Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disrupters of Glucokinase-Glucokinase Regulatory Protein (GK-GKRP) Binding: Strategic Use of a N \u2192 S (nN \u2192 \u03c3\u2217 S-X) Interaction for Conformational Constraint. J. Med. Chem. (2015)", "doi": "doi:10.1021\/acs.jmedchem.5b01367", "indexval": "1662", "pubchem_id": "127039284", "chembl_id": "CHEMBL3745912", "zinc_id": "ZINC000653788985", "bindingdb id": "BDBM50500208", "iupac name": "N-[(R)-1-benzothiophen-2-yl-(2-chlorophenyl)methyl]-4-methoxybenzenesulfonamide", "smiles": "COc1ccc(cc1)S(=O)(=O)N[C@H](c1ccccc1Cl)c1cc2c(s1)cccc2", "inchi": "InChI=1S\/C22H18ClNO3S2\/c1-27-16-10-12-17(13-11-16)29(25,26)24-22(18-7-3-4-8-19(18)23)21-14-15-6-2-5-9-20(15)28-21\/h2-14,22,24H,1H3\/t22-\/m1\/s1", "inchi-key": "QVHNWDBNBHLGMA-JOCHJYFZSA-N", "molecularformula": "C22H18ClNO3S2", "molecularweight": "443.97", "heavyatoms": "29", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.09", "rotatablebonds": "6", "h-bondacceptors": "4", "h-bonddonors": "1", "molarrefractivity": "118.2", "tpsa": "92.02", "ilogp": "3.5", "xlogp3": "5.73", "wlogp": "6.39", "mlogp": "3.76", "silicos-it_logp": "5.51", "consensus_logp": "4.98", "esol_logs": "-6.34", "esol_solubility_mg": "0.000202", "esol_solubility_mol": "0.000000455", "esol_class": "Poorly soluble", "ali_logs": "-7.43", "ali_solubility_mg": "0.0000165", "ali_solubility_mol": "3.72E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.03", "silicos-it_solubility_mg": "0.000000418", "silicos-it_solubility_mol": "9.42E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-4.94", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.63", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "6.974", "SASA": "649.347", "FOSA": "84.575", "FISA": "79.271", "PISA": "420.91", "WPSA": "64.586", "volume": "1204.47", "donorHB": "1", "accptHB": "5.25", "dip_2_V": "0.040383", "ACxDN_5_SA": "0.008085", "glob": "0.843114", "QPpolrz": "42.216", "QPlogPC16": "13.617", "QPlogPoct": "19.181", "QPlogPw": "10.019", "QPlogPo_w": "4.846", "QPlogS": "-5.485", "CIQPlogS": "-7.409", "QPlogHERG": "-6.078", "QPPCaco": "1754.58", "QPlogBB": "-0.383", "QPPMDCK": "2051.52", "QPlogKp": "-0.922", "IP_eV": "8.825", "EA_eV": "0.835", "metab": "4", "QPlogKhsa": "0.621", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "4", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.17416495" }, { "gkdb_id": "GKRP6-20", "pdb_name": "GKRP6-20", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = Inactive (>33)", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. 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(2015)", "doi": "doi:10.1021\/acs.jmedchem.5b01367", "indexval": "1663", "pubchem_id": "127039285", "chembl_id": "CHEMBL3747144", "zinc_id": "ZINC000653788906", "bindingdb id": "BDBM50500209", "iupac name": "N-[(R)-1-benzothiophen-2-yl-(2-chlorophenyl)methyl]benzenesulfonamide", "smiles": "Clc1ccccc1[C@H](c1cc2c(s1)cccc2)NS(=O)(=O)c1ccccc1", "inchi": "InChI=1S\/C21H16ClNO2S2\/c22-18-12-6-5-11-17(18)21(20-14-15-8-4-7-13-19(15)26-20)23-27(24,25)16-9-2-1-3-10-16\/h1-14,21,23H\/t21-\/m1\/s1", "inchi-key": "ASFRIKCYGNKBCF-OAQYLSRUSA-N", "molecularformula": "C21H16ClNO2S2", "molecularweight": "413.94", "heavyatoms": "27", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.05", "rotatablebonds": "5", "h-bondacceptors": "3", "h-bonddonors": "1", "molarrefractivity": "111.7", "tpsa": "82.79", "ilogp": "3.23", "xlogp3": "5.76", "wlogp": "6.38", "mlogp": "4.12", "silicos-it_logp": "5.45", "consensus_logp": "4.99", "esol_logs": "-6.28", "esol_solubility_mg": "0.000217", "esol_solubility_mol": "0.000000524", "esol_class": "Poorly soluble", "ali_logs": "-7.27", "ali_solubility_mg": "0.0000224", "ali_solubility_mol": "5.41E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.93", "silicos-it_solubility_mg": "0.00000049", "silicos-it_solubility_mol": "1.18E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-4.74", "lipinski_violations": "0", "ghose_violations": "1", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.56", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "4.73", "SASA": "613.983", "FOSA": "0", "FISA": "77.511", "PISA": "471.40", "WPSA": "65.066", "volume": "1136.59", "donorHB": "1", "accptHB": "4.5", "dip_2_V": "0.019681", "ACxDN_5_SA": "0.0073292", "glob": "0.857853", "QPpolrz": "40.624", "QPlogPC16": "13.362", "QPlogPoct": "18.073", "QPlogPw": "9.747", "QPlogPo_w": "4.808", "QPlogS": "-5.297", "CIQPlogS": "-7.096", "QPlogHERG": "-6.08", "QPPCaco": "1823.33", "QPlogBB": "-0.28", "QPPMDCK": "2151.52", "QPlogKp": "-0.807", "IP_eV": "8.854", "EA_eV": "0.844", "metab": "3", "QPlogKhsa": "0.635", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "3", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "0", "Jm": "0.32580890" }, { "gkdb_id": "GKRP6-21", "pdb_name": "GKRP6-21", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = Inactive (>33)", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Pennington, L. D. et al. Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disrupters of Glucokinase-Glucokinase Regulatory Protein (GK-GKRP) Binding: Strategic Use of a N \u2192 S (nN \u2192 \u03c3\u2217 S-X) Interaction for Conformational Constraint. J. Med. Chem. (2015)", "doi": "doi:10.1021\/acs.jmedchem.5b01367", "indexval": "1664", "pubchem_id": "127039286", "chembl_id": "CHEMBL3747326", "zinc_id": "ZINC000653788952", "bindingdb id": "BDBM50500212", "iupac name": "N-[(R)-1-benzothiophen-2-yl-(2-chlorophenyl)methyl]cyclopropanesulfonamide", "smiles": "Clc1ccccc1[C@H](c1cc2c(s1)cccc2)NS(=O)(=O)C1CC1", "inchi": "InChI=1S\/C18H16ClNO2S2\/c19-15-7-3-2-6-14(15)18(20-24(21,22)13-9-10-13)17-11-12-5-1-4-8-16(12)23-17\/h1-8,11,13,18,20H,9-10H2\/t18-\/m1\/s1", "inchi-key": "IISHLQHSFRXAQC-GOSISDBHSA-N", "molecularformula": "C18H16ClNO2S2", "molecularweight": "377.91", "heavyatoms": "24", "aromaticheavyatoms": "15", "stereocentres": "1", "fractioncsp3": "0.22", "rotatablebonds": "5", "h-bondacceptors": "3", "h-bonddonors": "1", "molarrefractivity": "100.36", "tpsa": "82.79", "ilogp": "2.97", "xlogp3": "4.76", "wlogp": "5.42", "mlogp": "3.4", "silicos-it_logp": "4.85", "consensus_logp": "4.28", "esol_logs": "-5.31", "esol_solubility_mg": "0.00183", "esol_solubility_mol": "0.00000485", "esol_class": "Moderately soluble", "ali_logs": "-6.23", "ali_solubility_mg": "0.000223", "ali_solubility_mol": "0.00000059", "ali_class": "Poorly soluble", "silicos-it_logsw": "-7.04", "silicos-it_solubility_mg": "0.0000345", "silicos-it_solubility_mol": "9.12E-08", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.23", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "3.55", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "0", "dipole": "6.773", "SASA": "609.901", "FOSA": "148.60", "FISA": "50.251", "PISA": "329.02", "WPSA": "82.018", "volume": "1076.3", "donorHB": "1", "accptHB": "4.5", "dip_2_V": "0.042626", "ACxDN_5_SA": "0.0073782", "glob": "0.832775", "QPpolrz": "36.851", "QPlogPC16": "11.678", "QPlogPoct": "16.675", "QPlogPw": "8.59", "QPlogPo_w": "4.503", "QPlogS": "-5.298", "CIQPlogS": "-5.802", "QPlogHERG": "-5.807", "QPPCaco": "3306.54", "QPlogBB": "-0.02", "QPPMDCK": "5070.23", "QPlogKp": "-0.807", "IP_eV": "8.823", "EA_eV": "0.745", "metab": "3", "QPlogKhsa": "0.462", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "3", "RuleOfThree": "0", "in34": "3", "in56": "15", "noncon": "3", "Jm": "0.29702551" }, { "gkdb_id": "GKRP6-22", "pdb_name": "GKRP6-22", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 4.4", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Pennington, L. D. et al. Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disrupters of Glucokinase-Glucokinase Regulatory Protein (GK-GKRP) Binding: Strategic Use of a N \u2192 S (nN \u2192 \u03c3\u2217 S-X) Interaction for Conformational Constraint. J. Med. Chem. (2015)", "doi": "doi:10.1021\/acs.jmedchem.5b01367", "indexval": "1665", "pubchem_id": "127040636", "chembl_id": "CHEMBL3746846", "zinc_id": "ZINC000653797772", "bindingdb id": "BDBM50500196", "iupac name": "N-[(R)-(2-chlorophenyl)-[7-[3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide", "smiles": "Clc1ccccc1[C@H](c1cc2c(s1)c(ccc2)c1cccc(c1)[C@](C(F)(F)F)(O)C)NS(=O)(=O)C1CC1", "inchi": "InChI=1S\/C27H23ClF3NO3S2\/c1-26(33,27(29,30)31)18-8-4-6-16(14-18)20-10-5-7-17-15-23(36-25(17)20)24(21-9-2-3-11-22(21)28)32-37(34,35)19-12-13-19\/h2-11,14-15,19,24,32-33H,12-13H2,1H3\/t24-,26-\/m1\/s1", "inchi-key": "IIJVSKWKBSNBCJ-AOYPEHQESA-N", "molecularformula": "C27H23ClF3NO3S2", "molecularweight": "566.05", "heavyatoms": "37", "aromaticheavyatoms": "21", "stereocentres": "2", "fractioncsp3": "0.26", "rotatablebonds": "8", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "141.61", "tpsa": "103.0", "ilogp": "4.17", "xlogp3": "6.83", "wlogp": "9.01", "mlogp": "4.53", "silicos-it_logp": "7.36", "consensus_logp": "6.38", "esol_logs": "-7.54", "esol_solubility_mg": "0.0000162", "esol_solubility_mol": "2.85E-08", "esol_class": "Poorly soluble", "ali_logs": "-8.8", "ali_solubility_mg": "0.000000893", "ali_solubility_mol": "1.58E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-10.11", "silicos-it_solubility_mg": "4.43E-08", "silicos-it_solubility_mol": "7.83E-11", "silicos-it_class": "Insoluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-4.9", "lipinski_violations": "2", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.59", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "0", "dipole": "6.787", "SASA": "814.463", "FOSA": "198.06", "FISA": "99.276", "PISA": "366.15", "WPSA": "150.96", "volume": "1507.21", "donorHB": "2", "accptHB": "4.5", "dip_2_V": "0.030563", "ACxDN_5_SA": "0.0078137", "glob": "0.780566", "QPpolrz": "52.525", "QPlogPC16": "15.895", "QPlogPoct": "23.911", "QPlogPw": "10.495", "QPlogPo_w": "7.001", "QPlogS": "-8.629", "CIQPlogS": "-9.935", "QPlogHERG": "-6.829", "QPPCaco": "1133.60", "QPlogBB": "-0.634", "QPPMDCK": "3803.53", "QPlogKp": "-1.291", "IP_eV": "8.738", "EA_eV": "0.881", "metab": "4", "QPlogKhsa": "1.419", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "96.691", "SAfluorine": "92.549", "SAamideO": "0", "NandO": "4", "RuleOfThree": "1", "in34": "3", "in56": "21", "noncon": "3", "Jm": "6.80843E-0" }, { "gkdb_id": "GKRP6-23", "pdb_name": "GKRP6-23", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 2.7", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Pennington, L. D. et al. Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disrupters of Glucokinase-Glucokinase Regulatory Protein (GK-GKRP) Binding: Strategic Use of a N \u2192 S (nN \u2192 \u03c3\u2217 S-X) Interaction for Conformational Constraint. J. Med. Chem. (2015)", "doi": "doi:10.1021\/acs.jmedchem.5b01367", "indexval": "1666", "pubchem_id": "127040949", "chembl_id": "CHEMBL3746954", "zinc_id": "ZINC000653797772", "bindingdb id": "BDBM50500214", "iupac name": "N-[(R)-(2-chlorophenyl)-[7-[3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide", "smiles": "Clc1ccccc1[C@H](c1cc2c(s1)c(ccc2)c1cccc(c1)[C@@](C(F)(F)F)(O)C)NS(=O)(=O)C1CC1", "inchi": "InChI=1S\/C27H23ClF3NO3S2\/c1-26(33,27(29,30)31)18-8-4-6-16(14-18)20-10-5-7-17-15-23(36-25(17)20)24(21-9-2-3-11-22(21)28)32-37(34,35)19-12-13-19\/h2-11,14-15,19,24,32-33H,12-13H2,1H3\/t24-,26+\/m1\/s1", "inchi-key": "IIJVSKWKBSNBCJ-RSXGOPAZSA-N", "molecularformula": "C27H23ClF3NO3S2", "molecularweight": "566.05", "heavyatoms": "37", "aromaticheavyatoms": "21", "stereocentres": "2", "fractioncsp3": "0.26", "rotatablebonds": "8", "h-bondacceptors": "7", "h-bonddonors": "2", "molarrefractivity": "141.61", "tpsa": "103.0", "ilogp": "3.89", "xlogp3": "6.83", "wlogp": "9.01", "mlogp": "4.53", "silicos-it_logp": "7.36", "consensus_logp": "6.33", "esol_logs": "-7.54", "esol_solubility_mg": "0.0000162", "esol_solubility_mol": "2.85E-08", "esol_class": "Poorly soluble", "ali_logs": "-8.8", "ali_solubility_mg": "0.000000893", "ali_solubility_mol": "1.58E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-10.11", "silicos-it_solubility_mg": "4.43E-08", "silicos-it_solubility_mol": "7.83E-11", "silicos-it_class": "Insoluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-4.9", "lipinski_violations": "2", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.17", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.59", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "0", "dipole": "6.543", "SASA": "815.977", "FOSA": "198.06", "FISA": "98.513", "PISA": "367.78", "WPSA": "151.61", "volume": "1507.79", "donorHB": "2", "accptHB": "4.5", "dip_2_V": "0.028395", "ACxDN_5_SA": "0.0077992", "glob": "0.779320", "QPpolrz": "52.564", "QPlogPC16": "15.919", "QPlogPoct": "23.891", "QPlogPw": "10.505", "QPlogPo_w": "7.014", "QPlogS": "-8.659", "CIQPlogS": "-9.935", "QPlogHERG": "-6.857", "QPPCaco": "1152.65", "QPlogBB": "-0.628", "QPPMDCK": "3904.59", "QPlogKp": "-1.271", "IP_eV": "8.736", "EA_eV": "0.882", "metab": "4", "QPlogKhsa": "1.42", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "96.895", "SAfluorine": "92.549", "SAamideO": "0", "NandO": "4", "RuleOfThree": "1", "in34": "3", "in56": "21", "noncon": "3", "Jm": "6.64933E-0" }, { "gkdb_id": "GKRP6-24", "pdb_name": "GKRP6-24", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.3", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Pennington, L. D. et al. Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disrupters of Glucokinase-Glucokinase Regulatory Protein (GK-GKRP) Binding: Strategic Use of a N \u2192 S (nN \u2192 \u03c3\u2217 S-X) Interaction for Conformational Constraint. J. Med. Chem. (2015)", "doi": "doi:10.1021\/acs.jmedchem.5b01367", "indexval": "1667", "pubchem_id": "72549535", "chembl_id": "CHEMBL3745752", "zinc_id": "ZINC000207209832", "bindingdb id": "BDBM50500198", "iupac name": "N-[(R)-(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-2-yl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide", "smiles": "Clc1ccccc1[C@H](c1cc2c(s1)c(ccc2)c1nccc(c1)[C@](C(F)(F)F)(O)C)NS(=O)(=O)C1CC1", "inchi": "InChI=1S\/C26H22ClF3N2O3S2\/c1-25(33,26(28,29)30)16-11-12-31-21(14-16)19-7-4-5-15-13-22(36-24(15)19)23(18-6-2-3-8-20(18)27)32-37(34,35)17-9-10-17\/h2-8,11-14,17,23,32-33H,9-10H2,1H3\/t23-,25-\/m1\/s1", "inchi-key": "MBAGUBQPZLMGBR-ILBGXUMGSA-N", "molecularformula": "C26H22ClF3N2O3S2", "molecularweight": "567.04", "heavyatoms": "37", "aromaticheavyatoms": "21", "stereocentres": "2", "fractioncsp3": "0.27", "rotatablebonds": "8", "h-bondacceptors": "8", "h-bonddonors": "2", "molarrefractivity": "139.41", "tpsa": "115.9", "ilogp": "3.56", "xlogp3": "5.8", "wlogp": "8.4", "mlogp": "3.51", "silicos-it_logp": "6.79", "consensus_logp": "5.61", "esol_logs": "-6.9", "esol_solubility_mg": "0.0000711", "esol_solubility_mol": "0.000000125", "esol_class": "Poorly soluble", "ali_logs": "-8", "ali_solubility_mg": "0.00000562", "ali_solubility_mol": "9.91E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.73", "silicos-it_solubility_mg": "0.000000105", "silicos-it_solubility_mol": "1.85E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.64", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.59", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-1", "dipole": "8.958", "SASA": "789.97", "FOSA": "192.37", "FISA": "106.84", "PISA": "360.19", "WPSA": "130.55", "volume": "1487.40", "donorHB": "2", "accptHB": "5.5", "dip_2_V": "0.053945", "ACxDN_5_SA": "0.0098462", "glob": "0.797701", "QPpolrz": "51.675", "QPlogPC16": "15.669", "QPlogPoct": "24.479", "QPlogPw": "11.425", "QPlogPo_w": "6.338", "QPlogS": "-7.755", "CIQPlogS": "-9.553", "QPlogHERG": "-6.523", "QPPCaco": "960.908", "QPlogBB": "-0.718", "QPPMDCK": "2459.17", "QPlogKp": "-1.452", "IP_eV": "8.812", "EA_eV": "0.917", "metab": "5", "QPlogKhsa": "1.182", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "91.522", "SAfluorine": "78.867", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "3", "in56": "21", "noncon": "3", "Jm": "0.00035226" }, { "gkdb_id": "GKRP6-25", "pdb_name": "GKRP6-25", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.19", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Pennington, L. D. et al. Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disrupters of Glucokinase-Glucokinase Regulatory Protein (GK-GKRP) Binding: Strategic Use of a N \u2192 S (nN \u2192 \u03c3\u2217 S-X) Interaction for Conformational Constraint. J. Med. Chem. (2015)", "doi": "doi:10.1021\/acs.jmedchem.5b01367", "indexval": "1668", "pubchem_id": "72550209", "chembl_id": "CHEMBL3747490", "zinc_id": "ZINC000207209832", "bindingdb id": "BDBM50500199", "iupac name": "N-[(R)-(2-chlorophenyl)-[7-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-2-yl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide", "smiles": "Clc1ccccc1[C@H](c1cc2c(s1)c(ccc2)c1nccc(c1)[C@@](C(F)(F)F)(O)C)NS(=O)(=O)C1CC1", "inchi": "InChI=1S\/C26H22ClF3N2O3S2\/c1-25(33,26(28,29)30)16-11-12-31-21(14-16)19-7-4-5-15-13-22(36-24(15)19)23(18-6-2-3-8-20(18)27)32-37(34,35)17-9-10-17\/h2-8,11-14,17,23,32-33H,9-10H2,1H3\/t23-,25+\/m1\/s1", "inchi-key": "MBAGUBQPZLMGBR-NOZRDPDXSA-N", "molecularformula": "C26H22ClF3N2O3S2", "molecularweight": "567.04", "heavyatoms": "37", "aromaticheavyatoms": "21", "stereocentres": "2", "fractioncsp3": "0.27", "rotatablebonds": "8", "h-bondacceptors": "8", "h-bonddonors": "2", "molarrefractivity": "139.41", "tpsa": "115.9", "ilogp": "4.1", "xlogp3": "5.8", "wlogp": "8.4", "mlogp": "3.51", "silicos-it_logp": "6.79", "consensus_logp": "5.72", "esol_logs": "-6.9", "esol_solubility_mg": "0.0000711", "esol_solubility_mol": "0.000000125", "esol_class": "Poorly soluble", "ali_logs": "-8", "ali_solubility_mg": "0.00000562", "ali_solubility_mol": "9.91E-09", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.73", "silicos-it_solubility_mg": "0.000000105", "silicos-it_solubility_mol": "1.85E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "No", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.64", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.59", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-1", "dipole": "7.969", "SASA": "786.757", "FOSA": "191.21", "FISA": "115.28", "PISA": "360.62", "WPSA": "119.62", "volume": "1482.57", "donorHB": "2", "accptHB": "5.5", "dip_2_V": "0.042829", "ACxDN_5_SA": "0.0098864", "glob": "0.799222", "QPpolrz": "51.486", "QPlogPC16": "15.622", "QPlogPoct": "24.254", "QPlogPw": "11.474", "QPlogPo_w": "6.208", "QPlogS": "-7.651", "CIQPlogS": "-9.553", "QPlogHERG": "-6.501", "QPPCaco": "799.184", "QPlogBB": "-0.828", "QPPMDCK": "1755.65", "QPlogKp": "-1.606", "IP_eV": "8.815", "EA_eV": "0.916", "metab": "5", "QPlogKhsa": "1.17", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "89.332", "SAfluorine": "77.523", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "3", "in56": "21", "noncon": "3", "Jm": "0.00031427" }, { "gkdb_id": "GKRP6-26", "pdb_name": "GKRP6-26", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.11", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "PDB ID: 4PXS", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Pennington, L. D. et al. Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disrupters of Glucokinase-Glucokinase Regulatory Protein (GK-GKRP) Binding: Strategic Use of a N \u2192 S (nN \u2192 \u03c3\u2217 S-X) Interaction for Conformational Constraint. J. Med. Chem. (2015)", "doi": "doi:10.1021\/acs.jmedchem.5b01367", "indexval": "1669", "pubchem_id": "72548598", "chembl_id": "CHEMBL3746320", "zinc_id": "ZINC000224184179", "bindingdb id": "BDBM50500202", "iupac name": "N-[(R)-(2-chlorophenyl)-[7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide", "smiles": "Clc1ccccc1[C@H](c1cc2c(s1)c(ccc2)c1nccc(c1)C(O)(C)C)NS(=O)(=O)C1CC1", "inchi": "InChI=1S\/C26H25ClN2O3S2\/c1-26(2,30)17-12-13-28-22(15-17)20-8-5-6-16-14-23(33-25(16)20)24(19-7-3-4-9-21(19)27)29-34(31,32)18-10-11-18\/h3-9,12-15,18,24,29-30H,10-11H2,1-2H3\/t24-\/m1\/s1", "inchi-key": "CNKIRALQQHARGB-XMMPIXPASA-N", "molecularformula": "C26H25ClN2O3S2", "molecularweight": "513.07", "heavyatoms": "34", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.27", "rotatablebonds": "7", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "139.22", "tpsa": "115.9", "ilogp": "3.65", "xlogp3": "5.05", "wlogp": "6.6", "mlogp": "3.22", "silicos-it_logp": "6.23", "consensus_logp": "4.95", "esol_logs": "-6.2", "esol_solubility_mg": "0.000326", "esol_solubility_mol": "0.000000634", "esol_class": "Poorly soluble", "ali_logs": "-7.23", "ali_solubility_mg": "0.0000305", "ali_solubility_mol": "5.95E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.3", "silicos-it_solubility_mg": "0.000000258", "silicos-it_solubility_mol": "5.02E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.84", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.38", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "8.205", "SASA": "803.396", "FOSA": "270.72", "FISA": "113.22", "PISA": "358.89", "WPSA": "60.548", "volume": "1474.73", "donorHB": "2", "accptHB": "6.25", "dip_2_V": "0.045655", "ACxDN_5_SA": "0.0110018", "glob": "0.779911", "QPpolrz": "51.156", "QPlogPC16": "16.263", "QPlogPoct": "24.177", "QPlogPw": "12.206", "QPlogPo_w": "5.628", "QPlogS": "-7.427", "CIQPlogS": "-8.145", "QPlogHERG": "-6.805", "QPPCaco": "835.891", "QPlogBB": "-1.011", "QPPMDCK": "874.748", "QPlogKp": "-1.574", "IP_eV": "8.643", "EA_eV": "0.803", "metab": "5", "QPlogKhsa": "0.995", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "86.285", "SAfluorine": "0", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "3", "in56": "21", "noncon": "3", "Jm": "0.00051179" }, { "gkdb_id": "GKRP6-27", "pdb_name": "GKRP6-27", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.056", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Pennington, L. D. et al. Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disrupters of Glucokinase-Glucokinase Regulatory Protein (GK-GKRP) Binding: Strategic Use of a N \u2192 S (nN \u2192 \u03c3\u2217 S-X) Interaction for Conformational Constraint. J. Med. Chem. (2015)", "doi": "doi:10.1021\/acs.jmedchem.5b01367", "indexval": "1670", "pubchem_id": "89905482", "chembl_id": "CHEMBL3747365", "zinc_id": "ZINC000224161689", "bindingdb id": "BDBM50500193", "iupac name": "N-[(R)-(2-chloro-6-fluorophenyl)-[7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide", "smiles": "Fc1cccc(c1[C@H](c1cc2c(s1)c(ccc2)c1nccc(c1)C(O)(C)C)NS(=O)(=O)C1CC1)Cl", "inchi": "InChI=1S\/C26H24ClFN2O3S2\/c1-26(2,31)16-11-12-29-21(14-16)18-6-3-5-15-13-22(34-25(15)18)24(30-35(32,33)17-9-10-17)23-19(27)7-4-8-20(23)28\/h3-8,11-14,17,24,30-31H,9-10H2,1-2H3\/t24-\/m0\/s1", "inchi-key": "MURUMLKNGZQLAO-DEOSSOPVSA-N", "molecularformula": "C26H24ClFN2O3S2", "molecularweight": "531.06", "heavyatoms": "35", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.27", "rotatablebonds": "7", "h-bondacceptors": "6", "h-bonddonors": "2", "molarrefractivity": "139.17", "tpsa": "115.9", "ilogp": "3.33", "xlogp3": "5.15", "wlogp": "7.16", "mlogp": "3.58", "silicos-it_logp": "6.65", "consensus_logp": "5.17", "esol_logs": "-6.36", "esol_solubility_mg": "0.000232", "esol_solubility_mol": "0.000000437", "esol_class": "Poorly soluble", "ali_logs": "-7.33", "ali_solubility_mg": "0.0000249", "ali_solubility_mol": "4.68E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-9.56", "silicos-it_solubility_mg": "0.000000147", "silicos-it_solubility_mol": "2.77E-10", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "No", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.88", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "0", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.46", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-1", "dipole": "7.536", "SASA": "796.253", "FOSA": "271.27", "FISA": "108.58", "PISA": "346.36", "WPSA": "70.026", "volume": "1479.08", "donorHB": "2", "accptHB": "6.25", "dip_2_V": "0.038398", "ACxDN_5_SA": "0.0111005", "glob": "0.788453", "QPpolrz": "51.21", "QPlogPC16": "16.081", "QPlogPoct": "24.145", "QPlogPw": "12.075", "QPlogPo_w": "5.715", "QPlogS": "-7.343", "CIQPlogS": "-8.513", "QPlogHERG": "-6.607", "QPPCaco": "925.06", "QPlogBB": "-0.911", "QPPMDCK": "1099.98", "QPlogKp": "-1.533", "IP_eV": "8.681", "EA_eV": "0.815", "metab": "5", "QPlogKhsa": "1.012", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "87.579", "SAfluorine": "8.666", "SAamideO": "0", "NandO": "5", "RuleOfThree": "1", "in34": "3", "in56": "21", "noncon": "3", "Jm": "0.00070736" }, { "gkdb_id": "GKRP6-28", "pdb_name": "GKRP6-28", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.006", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Pennington, L. D. et al. Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disrupters of Glucokinase-Glucokinase Regulatory Protein (GK-GKRP) Binding: Strategic Use of a N \u2192 S (nN \u2192 \u03c3\u2217 S-X) Interaction for Conformational Constraint. J. Med. Chem. (2015)", "doi": "doi:10.1021\/acs.jmedchem.5b01367", "indexval": "1671", "pubchem_id": "72548601", "chembl_id": "CHEMBL3745887", "zinc_id": "ZINC000224213063", "bindingdb id": "BDBM50500210", "iupac name": "N-[(R)-(6-amino-3-chloropyridin-2-yl)-[7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide", "smiles": "Nc1ccc(c(n1)[C@H](c1cc2c(s1)c(ccc2)c1nccc(c1)C(O)(C)C)NS(=O)(=O)C1CC1)Cl", "inchi": "InChI=1S\/C25H25ClN4O3S2\/c1-25(2,31)15-10-11-28-19(13-15)17-5-3-4-14-12-20(34-24(14)17)23(30-35(32,33)16-6-7-16)22-18(26)8-9-21(27)29-22\/h3-5,8-13,16,23,30-31H,6-7H2,1-2H3,(H2,27,29)\/t23-\/m0\/s1", "inchi-key": "HVYUHSHGTJVIRH-QHCPKHFHSA-N", "molecularformula": "C25H25ClN4O3S2", "molecularweight": "529.07", "heavyatoms": "35", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.28", "rotatablebonds": "7", "h-bondacceptors": "6", "h-bonddonors": "3", "molarrefractivity": "141.42", "tpsa": "154.8", "ilogp": "2.94", "xlogp3": "3.67", "wlogp": "5.59", "mlogp": "2.08", "silicos-it_logp": "4.94", "consensus_logp": "3.84", "esol_logs": "-5.41", "esol_solubility_mg": "0.00204", "esol_solubility_mol": "0.00000385", "esol_class": "Moderately soluble", "ali_logs": "-6.61", "ali_solubility_mg": "0.00013", "ali_solubility_mol": "0.000000245", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.55", "silicos-it_solubility_mg": "0.00000149", "silicos-it_solubility_mol": "2.82E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.92", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.49", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "10.894", "SASA": "823.073", "FOSA": "292.00", "FISA": "157.11", "PISA": "313.14", "WPSA": "60.817", "volume": "1492.83", "donorHB": "4", "accptHB": "7.75", "dip_2_V": "0.079493", "ACxDN_5_SA": "0.0188319", "glob": "0.767482", "QPpolrz": "50.801", "QPlogPC16": "16.956", "QPlogPoct": "28.287", "QPlogPw": "16.427", "QPlogPo_w": "4.407", "QPlogS": "-6.832", "CIQPlogS": "-7.673", "QPlogHERG": "-6.788", "QPPCaco": "320.639", "QPlogBB": "-1.608", "QPPMDCK": "311.579", "QPlogKp": "-2.448", "IP_eV": "8.36", "EA_eV": "0.547", "metab": "5", "QPlogKhsa": "0.574", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "84.645", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "3", "in56": "21", "noncon": "3", "Jm": "0.00027744" }, { "gkdb_id": "GKRP6-29", "pdb_name": "GKRP6-29", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.011", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Pennington, L. D. et al. Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disrupters of Glucokinase-Glucokinase Regulatory Protein (GK-GKRP) Binding: Strategic Use of a N \u2192 S (nN \u2192 \u03c3\u2217 S-X) Interaction for Conformational Constraint. J. Med. Chem. (2015)", "doi": "doi:10.1021\/acs.jmedchem.5b01367", "indexval": "1672", "pubchem_id": "89905917", "chembl_id": "CHEMBL3746444", "zinc_id": "ZINC000224204429", "bindingdb id": "BDBM50500200", "iupac name": "N-[(R)-(6-amino-3-chloro-5-fluoropyridin-2-yl)-[7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide", "smiles": "Clc1cc(F)c(nc1[C@H](c1cc2c(s1)c(ccc2)c1nccc(c1)C(O)(C)C)NS(=O)(=O)C1CC1)N", "inchi": "InChI=1S\/C25H24ClFN4O3S2\/c1-25(2,32)14-8-9-29-19(11-14)16-5-3-4-13-10-20(35-23(13)16)22(31-36(33,34)15-6-7-15)21-17(26)12-18(27)24(28)30-21\/h3-5,8-12,15,22,31-32H,6-7H2,1-2H3,(H2,28,30)\/t22-\/m0\/s1", "inchi-key": "QNKGCEXCZJKHPH-QFIPXVFZSA-N", "molecularformula": "C25H24ClFN4O3S2", "molecularweight": "547.06", "heavyatoms": "36", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.28", "rotatablebonds": "7", "h-bondacceptors": "7", "h-bonddonors": "3", "molarrefractivity": "141.37", "tpsa": "154.8", "ilogp": "3.06", "xlogp3": "3.77", "wlogp": "6.15", "mlogp": "2.44", "silicos-it_logp": "5.37", "consensus_logp": "4.16", "esol_logs": "-5.58", "esol_solubility_mg": "0.00145", "esol_solubility_mol": "0.00000265", "esol_class": "Moderately soluble", "ali_logs": "-6.71", "ali_solubility_mg": "0.000106", "ali_solubility_mol": "0.000000193", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.81", "silicos-it_solubility_mg": "0.000000853", "silicos-it_solubility_mol": "1.56E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.96", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.51", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "10.606", "SASA": "831.057", "FOSA": "291.94", "FISA": "154.36", "PISA": "281.00", "WPSA": "103.73", "volume": "1508.03", "donorHB": "4", "accptHB": "7.75", "dip_2_V": "0.074595", "ACxDN_5_SA": "0.0186509", "glob": "0.765259", "QPpolrz": "51.102", "QPlogPC16": "16.593", "QPlogPoct": "28.466", "QPlogPw": "16.224", "QPlogPo_w": "4.643", "QPlogS": "-7.153", "CIQPlogS": "-8.031", "QPlogHERG": "-6.67", "QPPCaco": "340.426", "QPlogBB": "-1.482", "QPPMDCK": "571.175", "QPlogKp": "-2.511", "IP_eV": "8.491", "EA_eV": "0.616", "metab": "4", "QPlogKhsa": "0.61", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "86.494", "SAfluorine": "42.703", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "3", "in56": "21", "noncon": "3", "Jm": "0.00011878" }, { "gkdb_id": "GKRP6-30", "pdb_name": "GKRP6-30", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.025", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Pennington, L. D. et al. Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disrupters of Glucokinase-Glucokinase Regulatory Protein (GK-GKRP) Binding: Strategic Use of a N \u2192 S (nN \u2192 \u03c3\u2217 S-X) Interaction for Conformational Constraint. J. Med. Chem. (2015)", "doi": "doi:10.1021\/acs.jmedchem.5b01367", "indexval": "1673", "pubchem_id": "127042206", "chembl_id": "CHEMBL3746655", "zinc_id": "ZINC000653806319", "bindingdb id": "BDBM50500203", "iupac name": "N-[(R)-(2-amino-5-chloropyridin-4-yl)-[7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide", "smiles": "Nc1ncc(c(c1)[C@H](c1cc2c(s1)c(ccc2)c1nccc(c1)C(O)(C)C)NS(=O)(=O)C1CC1)Cl", "inchi": "InChI=1S\/C25H25ClN4O3S2\/c1-25(2,31)15-8-9-28-20(11-15)17-5-3-4-14-10-21(34-24(14)17)23(30-35(32,33)16-6-7-16)18-12-22(27)29-13-19(18)26\/h3-5,8-13,16,23,30-31H,6-7H2,1-2H3,(H2,27,29)\/t23-\/m1\/s1", "inchi-key": "RYKXFQZROPRKSX-HSZRJFAPSA-N", "molecularformula": "C25H25ClN4O3S2", "molecularweight": "529.07", "heavyatoms": "35", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.28", "rotatablebonds": "7", "h-bondacceptors": "6", "h-bonddonors": "3", "molarrefractivity": "141.42", "tpsa": "154.8", "ilogp": "3.11", "xlogp3": "3.63", "wlogp": "5.59", "mlogp": "2.08", "silicos-it_logp": "4.94", "consensus_logp": "3.87", "esol_logs": "-5.39", "esol_solubility_mg": "0.00216", "esol_solubility_mol": "0.00000408", "esol_class": "Moderately soluble", "ali_logs": "-6.57", "ali_solubility_mg": "0.000143", "ali_solubility_mol": "0.00000027", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.55", "silicos-it_solubility_mg": "0.00000149", "silicos-it_solubility_mol": "2.82E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.95", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.45", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "9.07", "SASA": "814.216", "FOSA": "270.91", "FISA": "200.72", "PISA": "281.18", "WPSA": "61.396", "volume": "1493.50", "donorHB": "4", "accptHB": "7.75", "dip_2_V": "0.055081", "ACxDN_5_SA": "0.0190367", "glob": "0.776061", "QPpolrz": "50.522", "QPlogPC16": "16.99", "QPlogPoct": "28.068", "QPlogPw": "16.485", "QPlogPo_w": "4.084", "QPlogS": "-6.688", "CIQPlogS": "-7.673", "QPlogHERG": "-6.496", "QPPCaco": "123.708", "QPlogBB": "-2.05", "QPPMDCK": "112.116", "QPlogKp": "-3.364", "IP_eV": "8.461", "EA_eV": "0.864", "metab": "5", "QPlogKhsa": "0.585", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "75.347", "SAfluorine": "0", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "3", "in56": "21", "noncon": "3", "Jm": "4.69438E-0" }, { "gkdb_id": "GKRP6-31", "pdb_name": "GKRP6-31", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.018", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Pennington, L. D. et al. Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disrupters of Glucokinase-Glucokinase Regulatory Protein (GK-GKRP) Binding: Strategic Use of a N \u2192 S (nN \u2192 \u03c3\u2217 S-X) Interaction for Conformational Constraint. J. Med. Chem. (2015)", "doi": "doi:10.1021\/acs.jmedchem.5b01367", "indexval": "1674", "pubchem_id": "76903476", "chembl_id": "CHEMBL3746034", "zinc_id": "ZINC000217126076", "bindingdb id": "BDBM50500201", "iupac name": "N-[(R)-(2-amino-5-chloropyrimidin-4-yl)-[7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide", "smiles": "Nc1ncc(c(n1)[C@H](c1cc2c(s1)c(ccc2)c1nccc(c1)C(O)(C)C)NS(=O)(=O)C1CC1)Cl", "inchi": "InChI=1S\/C24H24ClN5O3S2\/c1-24(2,31)14-8-9-27-18(11-14)16-5-3-4-13-10-19(34-22(13)16)21(30-35(32,33)15-6-7-15)20-17(25)12-28-23(26)29-20\/h3-5,8-12,15,21,30-31H,6-7H2,1-2H3,(H2,26,28,29)\/t21-\/m0\/s1", "inchi-key": "IPVRCFZXAYJSOI-NRFANRHFSA-N", "molecularformula": "C24H24ClN5O3S2", "molecularweight": "530.06", "heavyatoms": "35", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.29", "rotatablebonds": "7", "h-bondacceptors": "7", "h-bonddonors": "3", "molarrefractivity": "139.21", "tpsa": "167.7", "ilogp": "2.93", "xlogp3": "3.02", "wlogp": "4.98", "mlogp": "1.49", "silicos-it_logp": "4.38", "consensus_logp": "3.36", "esol_logs": "-5.01", "esol_solubility_mg": "0.00517", "esol_solubility_mol": "0.00000975", "esol_class": "Moderately soluble", "ali_logs": "-6.21", "ali_solubility_mg": "0.000329", "ali_solubility_mol": "0.000000621", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.18", "silicos-it_solubility_mg": "0.00000353", "silicos-it_solubility_mol": "6.67E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-7.39", "lipinski_violations": "1", "ghose_violations": "2", "veber_violations": "1", "egan_violations": "1", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "1", "synthetic_accessibility": "4.46", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "Yes", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "10.558", "SASA": "814.736", "FOSA": "292.04", "FISA": "182.43", "PISA": "279.17", "WPSA": "61.085", "volume": "1480.34", "donorHB": "4", "accptHB": "8.75", "dip_2_V": "0.075302", "ACxDN_5_SA": "0.0214794", "glob": "0.771004", "QPpolrz": "49.977", "QPlogPC16": "16.756", "QPlogPoct": "28.567", "QPlogPw": "17.333", "QPlogPo_w": "3.742", "QPlogS": "-6.417", "CIQPlogS": "-7.321", "QPlogHERG": "-6.569", "QPPCaco": "184.455", "QPlogBB": "-1.875", "QPPMDCK": "171.984", "QPlogKp": "-3.034", "IP_eV": "8.554", "EA_eV": "0.641", "metab": "5", "QPlogKhsa": "0.385", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "76.453", "SAfluorine": "0", "SAamideO": "0", "NandO": "8", "RuleOfThree": "1", "in34": "3", "in56": "21", "noncon": "3", "Jm": "0.00018769" }, { "gkdb_id": "GKRP6-32", "pdb_name": "GKRP6-32", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.0038", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "PDB ID: 4PX5", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Pennington, L. D. et al. Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disrupters of Glucokinase-Glucokinase Regulatory Protein (GK-GKRP) Binding: Strategic Use of a N \u2192 S (nN \u2192 \u03c3\u2217 S-X) Interaction for Conformational Constraint. J. Med. Chem. (2015)", "doi": "doi:10.1021\/acs.jmedchem.5b01367", "indexval": "1675", "pubchem_id": "89905551", "chembl_id": "CHEMBL3746243", "zinc_id": "ZINC000224167296", "bindingdb id": "BDBM50500213", "iupac name": "N-[(R)-(2-amino-5-chloro-3-fluoropyridin-4-yl)-[7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide", "smiles": "Clc1cnc(c(c1[C@H](c1cc2c(s1)c(ccc2)c1nccc(c1)C(O)(C)C)NS(=O)(=O)C1CC1)F)N", "inchi": "InChI=1S\/C25H24ClFN4O3S2\/c1-25(2,32)14-8-9-29-18(11-14)16-5-3-4-13-10-19(35-23(13)16)22(31-36(33,34)15-6-7-15)20-17(26)12-30-24(28)21(20)27\/h3-5,8-12,15,22,31-32H,6-7H2,1-2H3,(H2,28,30)\/t22-\/m0\/s1", "inchi-key": "FBKAQPKUCXZNGQ-QFIPXVFZSA-N", "molecularformula": "C25H24ClFN4O3S2", "molecularweight": "547.06", "heavyatoms": "36", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.28", "rotatablebonds": "7", "h-bondacceptors": "7", "h-bonddonors": "3", "molarrefractivity": "141.37", "tpsa": "154.8", "ilogp": "3.3", "xlogp3": "3.74", "wlogp": "6.15", "mlogp": "2.44", "silicos-it_logp": "5.37", "consensus_logp": "4.2", "esol_logs": "-5.56", "esol_solubility_mg": "0.00151", "esol_solubility_mol": "0.00000277", "esol_class": "Moderately soluble", "ali_logs": "-6.68", "ali_solubility_mg": "0.000113", "ali_solubility_mol": "0.000000207", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.81", "silicos-it_solubility_mg": "0.000000853", "silicos-it_solubility_mol": "1.56E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-6.98", "lipinski_violations": "1", "ghose_violations": "3", "veber_violations": "1", "egan_violations": "2", "muegge_violations": "1", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.53", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "Yes", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "1", "CNS": "-2", "dipole": "8.275", "SASA": "805.709", "FOSA": "271.30", "FISA": "193.72", "PISA": "273.91", "WPSA": "66.766", "volume": "1497.07", "donorHB": "4", "accptHB": "7.75", "dip_2_V": "0.045739", "ACxDN_5_SA": "0.0192377", "glob": "0.785504", "QPpolrz": "50.596", "QPlogPC16": "16.832", "QPlogPoct": "27.995", "QPlogPw": "16.369", "QPlogPo_w": "4.176", "QPlogS": "-6.57", "CIQPlogS": "-8.031", "QPlogHERG": "-6.309", "QPPCaco": "144.147", "QPlogBB": "-1.908", "QPPMDCK": "141.534", "QPlogKp": "-3.261", "IP_eV": "8.507", "EA_eV": "0.869", "metab": "5", "QPlogKhsa": "0.604", "HumanOralAbsorption": "1", "PercentHumanOralAbsorption": "77.078", "SAfluorine": "5.003", "SAamideO": "0", "NandO": "7", "RuleOfThree": "1", "in34": "3", "in56": "21", "noncon": "3", "Jm": "8.07724E-0" }, { "gkdb_id": "GKRP6-6", "pdb_name": "GKRP6-6", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 1.2", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "PDB ID: 4PX2", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Pennington, L. D. et al. Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disrupters of Glucokinase-Glucokinase Regulatory Protein (GK-GKRP) Binding: Strategic Use of a N \u2192 S (nN \u2192 \u03c3\u2217 S-X) Interaction for Conformational Constraint. J. Med. Chem. (2015)", "doi": "doi:10.1021\/acs.jmedchem.5b01367", "indexval": "1651", "pubchem_id": "25956468", "chembl_id": "CHEMBL3746716", "zinc_id": "ZINC000014129463", "bindingdb id": "BDBM50500194", "iupac name": "N-[(R)-1-benzofuran-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide", "smiles": "O=S(=O)(c1ccc2c(c1)OCCCO2)N[C@@H](c1cc2c(o1)cccc2)c1ccccc1", "inchi": "InChI=1S\/C24H21NO5S\/c26-31(27,19-11-12-21-22(16-19)29-14-6-13-28-21)25-24(17-7-2-1-3-8-17)23-15-18-9-4-5-10-20(18)30-23\/h1-5,7-12,15-16,24-25H,6,13-14H2\/t24-\/m1\/s1", "inchi-key": "KMUUQMAWJDDNPP-XMMPIXPASA-N", "molecularformula": "C24H21NO5S", "molecularweight": "435.49", "heavyatoms": "31", "aromaticheavyatoms": "21", "stereocentres": "1", "fractioncsp3": "0.17", "rotatablebonds": "5", "h-bondacceptors": "6", "h-bonddonors": "1", "molarrefractivity": "116.76", "tpsa": "86.15", "ilogp": "3.57", "xlogp3": "4.59", "wlogp": "5.42", "mlogp": "2.32", "silicos-it_logp": "3.88", "consensus_logp": "3.96", "esol_logs": "-5.6", "esol_solubility_mg": "0.00109", "esol_solubility_mol": "0.00000249", "esol_class": "Moderately soluble", "ali_logs": "-6.12", "ali_solubility_mg": "0.000328", "ali_solubility_mol": "0.000000753", "ali_class": "Poorly soluble", "silicos-it_logsw": "-8.55", "silicos-it_solubility_mg": "0.00000124", "silicos-it_solubility_mol": "2.84E-09", "silicos-it_class": "Poorly soluble", "gi_absorption": "High", "bbb_permeant": "No", "pgp_substrate": "Yes", "cyp1a2_inhibitor": "Yes", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "Yes", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.7", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "0", "egan_violations": "0", "muegge_violations": "0", "bioavailability_score": "0.55", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "2", "synthetic_accessibility": "4.26", "thiazole_thiadiazole": "No", "urea": "No", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "Yes", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "0", "amide": "0", "rtvFG": "0", "CNS": "0", "dipole": "8.185", "SASA": "656.48", "FOSA": "134.25", "FISA": "80.439", "PISA": "440.24", "WPSA": "1.54", "volume": "1233.96", "donorHB": "1", "accptHB": "6.5", "dip_2_V": "0.054295", "ACxDN_5_SA": "0.0099013", "glob": "0.847510", "QPpolrz": "44.223", "QPlogPC16": "13.587", "QPlogPoct": "20.535", "QPlogPw": "11.605", "QPlogPo_w": "4.284", "QPlogS": "-5.035", "CIQPlogS": "-6.531", "QPlogHERG": "-6.099", "QPPCaco": "1710.39", "QPlogBB": "-0.481", "QPPMDCK": "901.018", "QPlogKp": "-0.971", "IP_eV": "9.212", "EA_eV": "0.752", "metab": "3", "QPlogKhsa": "0.494", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "100", "SAfluorine": "0", "SAamideO": "0", "NandO": "6", "RuleOfThree": "0", "in34": "0", "in56": "21", "noncon": "3", "Jm": "0.42949494" }, { "gkdb_id": "GKRP6-7", "pdb_name": "GKRP6-7", "ec50_2.5": "", "ec50_5": "", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "GK-GKRP IC50 (\u03bcM) = 0.87", "type": "GK-GKRP disruptor", "clinicalstatus": "NA", "structure_pdb": "Not determined", "publicationyear": "2015", "companyinstitution": "Amgen Inc. (USA)", "primaryreference": "Pennington, L. D. et al. Discovery and Structure-Guided Optimization of Diarylmethanesulfonamide Disrupters of Glucokinase-Glucokinase Regulatory Protein (GK-GKRP) Binding: Strategic Use of a N \u2192 S (nN \u2192 \u03c3\u2217 S-X) Interaction for Conformational Constraint. J. Med. Chem. 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Safety, Pharmacokinetics, and Pharmacodynamics of Globalagliatin, a Glucokinase Activator, in Chinese Patients with Type 2 Diabetes Mellitus: A Randomized, Phase Ib, 28-day Ascending Dose Study. Clin. Drug Investig. 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M. et al. A novel glucokinase activator modulates pancreatic islet and hepatocyte function. 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(USA)", "primaryreference": "Bonadonna, R. C. et al. Piragliatin (RO4389620), a Novel Glucokinase Activator, Lowers Plasma Glucose Both in the Postabsorptive State and after a Glucose Challenge in Patients with Type 2 Diabetes Mellitus: A Mechanistic Study. J. Clin. Endocrinol. Metab. 95, 5028\u20135036 (2010) & Sarabu, R. et al. Discovery of piragliatin-first glucokinase activator studied in type 2 diabetic patients. J. Med. Chem. 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S. et al. SAR, pharmacokinetics, safety, and efficacy of glucokinase activating 2-(4-sulfonylphenyl)-N-thiazol-2-ylacetamides: Discovery of PSN-GK1. J. Med. Chem. 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Antidiabetic potential of a novel dual-target activator of glucokinase and peroxisome proliferator activated receptor-\u03b3. Metabolism. 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The potential role of glucokinase activator SHP289-04 in anti-diabetes and hepatic protection. Eur. J. Pharmacol. 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Targeting hepatic glucokinase to treat diabetes with TTP399, a hepatoselective glucokinase activator. Sci. Transl. Med. (2019)", "doi": "doi:10.1126\/scitranslmed.aau3441", "indexval": "14", "pubchem_id": "54673176", "chembl_id": "", "zinc_id": "ZINC115001082", "bindingdb id": "", "iupac name": "2-[[2-[[cyclohexyl-(4-propoxycyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid", "smiles": "CCCO[C@@H]1CC[C@H](CC1)N(C(=O)Nc1ncc(s1)SCC(=O)O)C1CCCCC1", "inchi": "InChI=1S\/C21H33N3O4S2\/c1-2-12-28-17-10-8-16(9-11-17)24(15-6-4-3-5-7-15)21(27)23-20-22-13-19(30-20)29-14-18(25)26\/h13,15-17H,2-12,14H2,1H3,(H,25,26)(H,22,23,27)\/t16-,17-", "inchi-key": "HPGJSAAUJGAMLV-QAQDUYKDSA-N", "molecularformula": "C21H33N3O4S2", "molecularweight": "455.63", "heavyatoms": "30", "aromaticheavyatoms": "5", "stereocentres": "0", "fractioncsp3": "0.76", "rotatablebonds": "11", "h-bondacceptors": "5", "h-bonddonors": "2", "molarrefractivity": "122.17", "tpsa": "145.3", "ilogp": "3.52", "xlogp3": "4.8", "wlogp": "5.03", "mlogp": "2.61", "silicos-it_logp": "3.46", "consensus_logp": "3.89", "esol_logs": "-5.09", "esol_solubility_mg": "0.00374", "esol_solubility_mol": "0.0000082", "esol_class": "Moderately soluble", "ali_logs": "-7.58", "ali_solubility_mg": "0.0000119", "ali_solubility_mol": "2.61E-08", "ali_class": "Poorly soluble", "silicos-it_logsw": "-3.97", "silicos-it_solubility_mg": "0.0488", "silicos-it_solubility_mol": "0.000107", "silicos-it_class": "Soluble", "gi_absorption": "Low", "bbb_permeant": "No", "pgp_substrate": "No", "cyp1a2_inhibitor": "No", "cyp2c19_inhibitor": "Yes", "cyp2c9_inhibitor": "Yes", "cyp2d6_inhibitor": "No", "cyp3a4_inhibitor": "Yes", "log _kp": "-5.67", "lipinski_violations": "0", "ghose_violations": "0", "veber_violations": "2", "egan_violations": "1", "muegge_violations": "0", "bioavailability_score": "0.56", "pains_alerts": "0", "brenk_alerts": "0", "leadlikeness_violations": "3", "synthetic_accessibility": "4.97", "thiazole_thiadiazole": "Yes", "urea": "Yes", "benzamide": "No", "pyridine": "No", "pyrimidine": "No", "pyrazine": "No", "pyridone": "No", "benzo": "No", "indole": "No", "sulfoxide": "No", "quinoline": "No", "subsitutedethynyl": "No", "azaindole": "No", "phosphonate": "No", "ferrocene": "No", "cadmiumcarboxylate": "No", "amine": "0", "amidine": "0", "acid": "1", "amide": "1", "rtvFG": "0", "CNS": "-2", "dipole": "7.133", "SASA": "782.55", "FOSA": "527.22", "FISA": "136.62", "PISA": "53.913", "WPSA": "64.784", "volume": "1420.38", "donorHB": "2", "accptHB": "7.2", "dip_2_V": "0.035818", "ACxDN_5_SA": "0.0130117", "glob": "0.780892", "QPpolrz": "45.426", "QPlogPC16": "13.798", "QPlogPoct": "22.144", "QPlogPw": "12.091", "QPlogPo_w": "4.287", "QPlogS": "-6.084", "CIQPlogS": "-5.146", "QPlogHERG": "-2.153", "QPPCaco": "95.915", "QPlogBB": "-1.314", "QPPMDCK": "153.123", "QPlogKp": "-2.984", "IP_eV": "9.201", "EA_eV": "1.386", "metab": "2", "QPlogKhsa": "0.145", "HumanOralAbsorption": "3", "PercentHumanOralAbsorption": "87.522", "SAfluorine": "0", "SAamideO": "15.321", "NandO": "7", "RuleOfThree": "1", "in34": "0", "in56": "17", "noncon": "12", "Jm": "0.00038985" }, { "gkdb_id": "YH-GKA", "pdb_name": "YH-GKA", "ec50_2.5": "", "ec50_5": "0.07", "ec50_10": "", "ec50_15": "", "othermodulationparameters": "EC50 (Hepatic GK)= 85 nM", "type": "GKA: Systemic", "clinicalstatus": "N\/A ", "structure_pdb": "Not determined", "publicationyear": "2012", "companyinstitution": "Yuhan Research Institute (SOUTH KOREA)", "primaryreference": "Park, K. Identification of YH-GKA, a novel benzamide glucokinase activator as therapeutic candidate for type 2 diabetes mellitus. Arch. Pharm. Res. 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