Details of the Drug

General Information of Drug (ID: DMKT7MD)

Drug Name
Bicyclic heteroaryl carboxamide analog 2
Synonyms PMID28067079-Compound-102
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 342.3
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C17H12F2N4O2
IUPAC Name
N-(5-fluoropyridin-2-yl)-4-(5-fluoropyridin-3-yl)oxy-6-methylpyridine-2-carboxamide
Canonical SMILES
CC1=CC(=CC(=N1)C(=O)NC2=NC=C(C=C2)F)OC3=CC(=CN=C3)F
InChI
InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)7-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)8-21-16/h2-9H,1H3,(H,21,23,24)
InChIKey
MBSANIMQXDBICP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
60197821
ChEBI ID
CHEMBL2386849
TTD ID
D0QE8S
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.