Details of the Drug

General Information of Drug (ID: DMG9O7D)

Drug Name
Bicarboxylic and tricarboxylic ethynyl derivative 2
Synonyms PMID28067079-Compound-25
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 331.4
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C21H21N3O
IUPAC Name
N-[(1S,5R)-5-(2-pyridin-2-ylethynyl)-1-bicyclo[3.2.1]octanyl]pyridine-2-carboxamide
Canonical SMILES
C1C[C@]2(CC[C@@](C1)(C2)NC(=O)C3=CC=CC=N3)C#CC4=CC=CC=N4
InChI
InChI=1S/C21H21N3O/c25-19(18-7-2-4-15-23-18)24-21-10-5-9-20(16-21,12-13-21)11-8-17-6-1-3-14-22-17/h1-4,6-7,14-15H,5,9-10,12-13,16H2,(H,24,25)/t20-,21+/m1/s1
InChIKey
ISUZZRVMDCKBEJ-RTWAWAEBSA-N
Cross-matching ID
PubChem CID
117702606
ChEBI ID
CHEMBL4111325
TTD ID
D09UVF
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA 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.