Details of the Drug

General Information of Drug (ID: DMH5329)

Drug Name
3-[(6-Methylpyridin-2-yl)ethynyl]benzonitrile
Synonyms CHEMBL181483; 3-[(6-Methylpyridin-2-yl)ethynyl]benzonitrile; SCHEMBL4711543; FKODYULBKPINFM-UHFFFAOYSA-N; BDBM50160632; ZINC28362342; 3-(6-Methyl-pyridin-2-ylethynyl)-benzonitrile
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) 218.25
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H10N2
IUPAC Name
3-[2-(6-methylpyridin-2-yl)ethynyl]benzonitrile
Canonical SMILES
CC1=NC(=CC=C1)C#CC2=CC(=CC=C2)C#N
InChI
InChI=1S/C15H10N2/c1-12-4-2-7-15(17-12)9-8-13-5-3-6-14(10-13)11-16/h2-7,10H,1H3
InChIKey
FKODYULBKPINFM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11378977
TTD ID
D0F2KL

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 Structure-activity relationships comparing N-(6-methylpyridin-yl)-substituted aryl amides to 2-methyl-6-(substituted-arylethynyl)pyridines or 2-met... J Med Chem. 2009 Jun 11;52(11):3563-75.