Details of the Drug

General Information of Drug (ID: DMVTCGP)

Drug Name

1-(3-Cyano-phenyl)-1H-pyrazole-4-carboxylic acid

Synonyms

CHEMBL169728; 1-(3-CYANOPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID; 1-(3-Cyano-phenyl)-1H-pyrazole-4-carboxylic acid; SCHEMBL15579010; BDBM50098064; AKOS009563536

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

213.19

Logarithm of the Partition Coefficient (xlogp)

1.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C11H7N3O2
IUPAC Name: 1-(3-cyanophenyl)pyrazole-4-carboxylic acid
Canonical SMILES: C1=CC(=CC(=C1)N2C=C(C=N2)C(=O)O)C#N
InChI: InChI=1S/C11H7N3O2/c12-5-8-2-1-3-10(4-8)14-7-9(6-13-14)11(15)16/h1-4,6-7H,(H,15,16)
InChIKey: FFNALGQEMPFZAF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 43542927
TTD ID: D0G8XL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Xanthine dehydrogenase/oxidase (XDH)	TT7RJY8	XDH_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis and structure-activity relationships of 1-phenylpyrazoles as xanthine oxidase inhibitors. Bioorg Med Chem Lett. 2001 Apr 9;11(7):879-82.