Details of the Drug

General Information of Drug (ID: DMNU3SI)

Drug Name

GSK180

Synonyms

1799725-26-0; CHEMBL4092205; 3-(5,6-dichloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid; 3-(5,6-Dichloro-2-Oxobenzo[d]oxazol-3(2h)-Yl)propanoic Acid; JHY; GTPL9007; SCHEMBL16836556; GSK-180; BCP33987; EX-A4035; GSK 180; GSK-180; BDBM50266036; SB19707; inhibitor A1 [PMID: 28604669]; HY-112179; CS-0043620; ClC=1C(=CC2=C(N(C(O2)=O)CCC(=O)O)C1)Cl; Q27077878

Indication

Disease Entry	ICD 11	Status	REF
Neurodegenerative disorder	8A20-8A23	Preclinical	[1]
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)

276.07

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C10H7Cl2NO4
IUPAC Name: 3-(5,6-dichloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
Canonical SMILES: C1=C2C(=CC(=C1Cl)Cl)OC(=O)N2CCC(=O)O
InChI: InChI=1S/C10H7Cl2NO4/c11-5-3-7-8(4-6(5)12)17-10(16)13(7)2-1-9(14)15/h3-4H,1-2H2,(H,14,15)
InChIKey: MIGAKMWKMLYGJX-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 105539874
TTD ID: DF1S3A

Repurposed Drugs (RPD)

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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	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Tryptophan metabolism as a common therapeutic target in cancer, neurodegeneration and beyond. Nat Rev Drug Discov. 2019 May;18(5):379-401.