General Information of Drug (ID: DM3QMA0)

Drug Name
Bicyclic heteroaryl carboxamide analog 3
Synonyms PMID28067079-Compound-114
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 397.4
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C19H13F2N5OS
IUPAC Name
6-[difluoro(pyrimidin-5-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)quinoline-8-carboxamide
Canonical SMILES
CC1=CSC(=N1)NC(=O)C2=C3C(=CC(=C2)C(C4=CN=CN=C4)(F)F)C=CC=N3
InChI
InChI=1S/C19H13F2N5OS/c1-11-9-28-18(25-11)26-17(27)15-6-13(5-12-3-2-4-24-16(12)15)19(20,21)14-7-22-10-23-8-14/h2-10H,1H3,(H,25,26,27)
InChIKey
WMANVHZDYKNLDT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
91886057
TTD ID
D0N6HP

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.