General Information of Drug (ID: DM7JCM6)

Drug Name
Pyridine derivative 14
Synonyms PMID28067079-Compound-74
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 328.4
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H16N4O
IUPAC Name
4-[(4-pyrimidin-5-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)oxymethyl]benzonitrile
Canonical SMILES
C1CC2=C(C1)N=C(C=C2C3=CN=CN=C3)OCC4=CC=C(C=C4)C#N
InChI
InChI=1S/C20H16N4O/c21-9-14-4-6-15(7-5-14)12-25-20-8-18(16-10-22-13-23-11-16)17-2-1-3-19(17)24-20/h4-8,10-11,13H,1-3,12H2
InChIKey
CZFKXGVEBISLMB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
73335671
TTD ID
D0V3SA

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 Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

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 mGlu5 negative allosteric modulators: a patent review (2013 - 2016).Expert Opin Ther Pat. 2017 Jun;27(6):691-706.