General Information of Drug (ID: DMH7FC9)

Drug Name
3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
Synonyms
3-Cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide; CDPPB; 781652-57-1; mGluR5 Ligand, CDPPB; CHEMBL190270; GTPL1422; SCHEMBL1823352; CTK5E5464; DTXSID80459996; MolPort-009-199-287; ZINC3986698; BDBM50156071; IN1239; AKOS024457497; RTC-070344; NCGC00370800-01; KB-75992; EN002594; TC-070344; DB-075421; FT-0763465; B7324; A9858; 3-cyano-N-[2,5-di(phenyl)pyrazol-3-yl]benzamide; 3-Cyano-N-1,3-diphenyl-1H-pyrazol-5-yl)benzamide
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) 364.4
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C23H16N4O
IUPAC Name
3-cyano-N-(2,5-diphenylpyrazol-3-yl)benzamide
Canonical SMILES
C1=CC=C(C=C1)C2=NN(C(=C2)NC(=O)C3=CC=CC(=C3)C#N)C4=CC=CC=C4
InChI
InChI=1S/C23H16N4O/c24-16-17-8-7-11-19(14-17)23(28)25-22-15-21(18-9-3-1-4-10-18)26-27(22)20-12-5-2-6-13-20/h1-15H,(H,25,28)
InChIKey
BKUIZWILNWHFHD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11245456
CAS Number
781652-57-1
TTD ID
D0D4HG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Metabotropic glutamate receptor 5 (mGluR5) TTHS256 GRM5_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Metabotropic glutamate receptor 5 (mGluR5) DTT GRM5 9.81E-07 -0.26 -0.54
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1422).
2 Discovery of positive allosteric modulators for the metabotropic glutamate receptor subtype 5 from a series of N-(1,3-diphenyl-1H- pyrazol-5-yl)benzamides that potentiate receptor function in vivo. JMed Chem. 2004 Nov 18;47(24):5825-8.