{
    "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"
}