Details of the Drug

General Information of Drug (ID: DMGBR43)

Drug Name
Pyridine derivative 15
Synonyms PMID28067079-Compound-75
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 343.4
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C20H17N5O
IUPAC Name
5-[2-(pyridin-2-ylmethoxy)-5,6,7,8-tetrahydroquinolin-4-yl]pyrimidine-2-carbonitrile
Canonical SMILES
C1CCC2=C(C1)C(=CC(=N2)OCC3=CC=CC=N3)C4=CN=C(N=C4)C#N
InChI
InChI=1S/C20H17N5O/c21-10-19-23-11-14(12-24-19)17-9-20(25-18-7-2-1-6-16(17)18)26-13-15-5-3-4-8-22-15/h3-5,8-9,11-12H,1-2,6-7,13H2
InChIKey
SBDHHIXJPZSGIC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
73335272
TTD ID
D0DR0S

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.