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]
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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
TTD ID: DGV8K5

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.