Details of the Drug

General Information of Drug (ID: DMCR9KX)

Drug Name
5-(3-Chloro-benzyl)-1H-pyrazole-3-carboxylic acid
Synonyms
CHEMBL394441; 595610-55-2; 1H-Pyrazole-3-carboxylic acid, 5-[(3-chlorophenyl)methyl]-; SCHEMBL569462; 5-(3-Chloro-benzyl)-1H-pyrazole-3-carboxylic acid; CTK1D9284; DTXSID30472377; BDBM50216550; AKOS030620128; 5-meta-chlorobenzyl-3-carboxyl-pyrazole; 5-(3-Chlorobenzyl)-1H-pyrazole-3-carboxylic acid; 3-(3-chlorobenzyl)-1H-pyrazole-5-carboxylic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 236.65
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C11H9ClN2O2
IUPAC Name
5-[(3-chlorophenyl)methyl]-1H-pyrazole-3-carboxylic acid
Canonical SMILES
C1=CC(=CC(=C1)Cl)CC2=CC(=NN2)C(=O)O
InChI
InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7(4-8)5-9-6-10(11(15)16)14-13-9/h1-4,6H,5H2,(H,13,14)(H,15,16)
InChIKey
UYMDSFKYOCEPFN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11776293
CAS Number
595610-55-2
TTD ID
D07ONY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nicotinic acid receptor (HCAR2) TTWNV8U HCAR2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Pyrazole derivatives as partial agonists for the nicotinic acid receptor. J Med Chem. 2003 Aug 28;46(18):3945-51.