Details of the Drug

General Information of Drug (ID: DMTD16H)

Drug Name
3-(4-Pyridin-2-yl-pyrazol-1-yl)-benzonitrile
Synonyms CHEMBL189389; 546141-91-7; 3-(4-Pyridin-2-yl-pyrazol-1-yl)-benzonitrile; SCHEMBL3922456; CTK1F8523; DTXSID40432285; ZINC13582324; BDBM50151901; Benzonitrile, 3-[4-(2-pyridinyl)-1H-pyrazol-1-yl]-
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) 246.27
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H10N4
IUPAC Name
3-(4-pyridin-2-ylpyrazol-1-yl)benzonitrile
Canonical SMILES
C1=CC=NC(=C1)C2=CN(N=C2)C3=CC=CC(=C3)C#N
InChI
InChI=1S/C15H10N4/c16-9-12-4-3-5-14(8-12)19-11-13(10-18-19)15-6-1-2-7-17-15/h1-8,10-11H
InChIKey
SLFBHONCPFNHGU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9881352
CAS Number
546141-91-7
TTD ID
D0E8DM

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 Discovery of novel heteroarylazoles that are metabotropic glutamate subtype 5 receptor antagonists with anxiolytic activity. J Med Chem. 2004 Sep 9;47(19):4645-8. Letter