Details of the Drug

General Information of Drug (ID: DM8KBHX)

Drug Name
Pyridine derivative 12
Synonyms PMID28067079-Compound-72
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 321.3
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C19H16FN3O
IUPAC Name
4-(2-fluoropyridin-3-yl)-2-(pyridin-2-ylmethoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine
Canonical SMILES
C1CC2=C(C1)N=C(C=C2C3=C(N=CC=C3)F)OCC4=CC=CC=N4
InChI
InChI=1S/C19H16FN3O/c20-19-15(7-4-10-22-19)16-11-18(23-17-8-3-6-14(16)17)24-12-13-5-1-2-9-21-13/h1-2,4-5,7,9-11H,3,6,8,12H2
InChIKey
NKDIYHWBHMMBTN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118205502
TTD ID
D0L7YW

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.