Details of the Drug

General Information of Drug (ID: DMLC5WA)

Drug Name
Pyridine derivative 17
Synonyms PMID28067079-Compound-77
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 350.4
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C20H19FN4O
IUPAC Name
2-[(3-fluoropyridin-2-yl)methoxy]-4-(6-methylpyrazin-2-yl)-5,6,7,8-tetrahydroquinoline
Canonical SMILES
CC1=CN=CC(=N1)C2=CC(=NC3=C2CCCC3)OCC4=C(C=CC=N4)F
InChI
InChI=1S/C20H19FN4O/c1-13-10-22-11-18(24-13)15-9-20(25-17-7-3-2-5-14(15)17)26-12-19-16(21)6-4-8-23-19/h4,6,8-11H,2-3,5,7,12H2,1H3
InChIKey
NVOTVOBVLQBYNP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118205314
TTD ID
D0V2VM

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.