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
ChEBI ID
CHEMBL394441
CAS Number
595610-55-2
TTD ID
D07ONY
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.