Details of the Drug

General Information of Drug (ID: DMX8RGH)

Drug Name
Pyridine derivative 13
Synonyms PMID28067079-Compound-73
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 322.3
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C18H15FN4O
IUPAC Name
2-[(3-fluoropyridin-2-yl)methoxy]-4-pyrimidin-5-yl-6,7-dihydro-5H-cyclopenta[b]pyridine
Canonical SMILES
C1CC2=C(C1)N=C(C=C2C3=CN=CN=C3)OCC4=C(C=CC=N4)F
InChI
InChI=1S/C18H15FN4O/c19-15-4-2-6-22-17(15)10-24-18-7-14(12-8-20-11-21-9-12)13-3-1-5-16(13)23-18/h2,4,6-9,11H,1,3,5,10H2
InChIKey
JQPYBOWMLVSYFJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
73213414
TTD ID
D0CI9L

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.