Details of the Drug

General Information of Drug (ID: DMO87YS)

Drug Name
GSK065
Synonyms
CHEMBL4091152; (R)-3-(5-Chloro-6-(1-(pyridin-2-yl)ethoxy)benzo[d]isoxazol-3-yl)propanoic acid; 3-[5-Chloranyl-6-[(1~{r})-1-Pyridin-2-Ylethoxy]-1,2-Benzoxazol-3-Yl]propanoic Acid; 1953156-61-0; 8R5; SCHEMBL17844622; GTPL10358; BDBM50266003; GSK3335065; inhibitor C1 [PMID: 28604669]; ClC=1C(=CC2=C(C(=NO2)CCC(=O)O)C=1)O[C@H](C)C1=NC=CC=C1
Indication
Disease Entry ICD 11 Status REF
Pancreatitis DC31-DC34 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 346.8
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H15ClN2O4
IUPAC Name
3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid
Canonical SMILES
C[C@H](C1=CC=CC=N1)OC2=C(C=C3C(=C2)ON=C3CCC(=O)O)Cl
InChI
InChI=1S/C17H15ClN2O4/c1-10(13-4-2-3-7-19-13)23-16-9-15-11(8-12(16)18)14(20-24-15)5-6-17(21)22/h2-4,7-10H,5-6H2,1H3,(H,21,22)/t10-/m1/s1
InChIKey
WPAHVUADNLXSOM-SNVBAGLBSA-N
Cross-matching ID
PubChem CID
121415134
ChEBI ID
CHEMBL4091152
TTD ID
DGV8K5
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Kynurenine 3-hydroxylase (KMO) TTIY56R KMO_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Tryptophan metabolism as a common therapeutic target in cancer, neurodegeneration and beyond. Nat Rev Drug Discov. 2019 May;18(5):379-401.
2 Structural and mechanistic basis of differentiated inhibitors of the acute pancreatitis target kynurenine-3-monooxygenase. Nat Commun. 2017 Jun 12;8:15827.