Details of the Drug

General Information of Drug (ID: DM04UGQ)

Drug Name

GSK366

Synonyms

CHEMBL4081917; GSK 366; 1953157-39-5; (R)-3-(5-Chloro-6-(1-(6-methylpyridazin-3-yl)ethoxy)benzo[d]isoxazol-3-yl)propanoic acid; 3-[5-Chloranyl-6-[(1~{r})-1-(6-Methylpyridazin-3-Yl)ethoxy]-1,2-Benzoxazol-3-Yl]propanoic Acid; SCHEMBL17844503; EX-A4734; BDBM50266002; HY-119171; CS-0069358; ClC=1C(=CC2=C(C(=NO2)CCC(=O)O)C=1)O[C@H](C)C=1N=NC(=CC=1)C; 8RB

Indication

Disease Entry	ICD 11	Status	REF
Pancreatitis	DC31-DC34	Preclinical	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

361.8

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C17H16ClN3O4
IUPAC Name: 3-[5-chloro-6-[(1R)-1-(6-methylpyridazin-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
Canonical SMILES: CC1=NN=C(C=C1)[C@@H](C)OC2=C(C=C3C(=C2)ON=C3CCC(=O)O)Cl
InChI: InChI=1S/C17H16ClN3O4/c1-9-3-4-13(20-19-9)10(2)24-16-8-15-11(7-12(16)18)14(21-25-15)5-6-17(22)23/h3-4,7-8,10H,5-6H2,1-2H3,(H,22,23)/t10-/m1/s1
InChIKey: YWASLAPMFGBZQP-SNVBAGLBSA-N

Cross-matching ID

PubChem CID: 121415048
TTD ID: DY0HV9

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.