Details of the Drug

General Information of Drug (ID: DM1KVTZ)

Drug Name
Bicarboxylic and tricarboxylic ethynyl derivative 3
Synonyms PMID28067079-Compound-26
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 372.5
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C23H24N4O
IUPAC Name
6-methyl-N-[3-(2-pyridin-3-ylethynyl)-1-adamantyl]pyrazine-2-carboxamide
Canonical SMILES
CC1=CN=CC(=N1)C(=O)NC23CC4CC(C2)CC(C4)(C3)C#CC5=CN=CC=C5
InChI
InChI=1S/C23H24N4O/c1-16-12-25-14-20(26-16)21(28)27-23-10-18-7-19(11-23)9-22(8-18,15-23)5-4-17-3-2-6-24-13-17/h2-3,6,12-14,18-19H,7-11,15H2,1H3,(H,27,28)
InChIKey
LHOOHRUEDKJGBG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71536957
TTD ID
D06FVQ

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.