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
TTD ID
D09UVF

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.