Details of the Drug

General Information of Drug (ID: DMOVB3Y)

Drug Name
GKT-137831
Synonyms GKT-01; NADPH oxidase inhibitor (oral, renal cancer/ idiopathic pulmonary fibrosis), GenKyoTex
Indication
Disease Entry ICD 11 Status REF
Fibrosis GA14-GC01 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 394.9
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H19ClN4O2
IUPAC Name
2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
Canonical SMILES
CN1C(=O)C=C2C(=C1C3=CC(=CC=C3)N(C)C)C(=O)N(N2)C4=CC=CC=C4Cl
InChI
InChI=1S/C21H19ClN4O2/c1-24(2)14-8-6-7-13(11-14)20-19-16(12-18(27)25(20)3)23-26(21(19)28)17-10-5-4-9-15(17)22/h4-12,23H,1-3H3
InChIKey
RGYQPQARIQKJKH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
58496428
CAS Number
1218942-37-0
UNII
45II35329V
DrugBank ID
DB16869
TTD ID
D04XVU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
NADPH oxidase (NOX) TTFQVUT NOUNIPROTAC Modulator [2]
NADPH oxidase 4 (NOX4) TTQRBSJ NOX4_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT02010242) Safety and Efficacy of Oral GKT137831 in Patient With Type 2 Diabetes and Albuminuria. U.S. National Institutes of Health.
2 Nicotinamide Adenine Dinucleotide Phosphate Oxidase (NOX) in Experimental Liver Fibrosis: GKT137831 as a Novel Potential Therapeutic Agent. Hepatology. 2012 December; 56(6): 2316-2327.