Details of the Drug

General Information of Drug (ID: DM3RQHG)

Drug Name
N-(3-chlorophenyl)-3-cyano-5-fluorobenzamide
Synonyms N-(3-Chlorophenyl)-3-cyano-5-fluorobenzamide; CHEMBL1209202; GTPL6437; BDBM50323289; compound 27 [PMID:; N-(3-Chlorophenyl)-3-cyano-5-fluorobenzamide; compound 27 [PMID: 20598884]; compound 27
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) 274.68
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H8ClFN2O
IUPAC Name
N-(3-chlorophenyl)-3-cyano-5-fluorobenzamide
Canonical SMILES
C1=CC(=CC(=C1)Cl)NC(=O)C2=CC(=CC(=C2)C#N)F
InChI
InChI=1S/C14H8ClFN2O/c15-11-2-1-3-13(7-11)18-14(19)10-4-9(8-17)5-12(16)6-10/h1-7H,(H,18,19)
InChIKey
FNDUFJARTKDXEF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46911385
TTD ID
D02CKM

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 [1]
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 3-Cyano-5-fluoro-N-arylbenzamides as negative allosteric modulators of mGlu(5): Identification of easily prepared tool compounds with CNS exposure ... Bioorg Med Chem Lett. 2010 Aug 1;20(15):4390-4.