Details of the Drug

General Information of Drug (ID: DMQUDR1)

Drug Name
3-[(2-methyl-4-thiazolyl)ethynyl]benzonitrile
Synonyms
3-[(2-Methyl-4-thiazolyl)ethynyl]benzonitrile; CHEMBL201943; MTEB; SCHEMBL4153877; Benzonitrile, 3-[2-(2-methyl-4-thiazolyl)ethynyl]-; GTPL1428; 3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile; BDBM50181745
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 224.28
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H8N2S
IUPAC Name
3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile
Canonical SMILES
CC1=NC(=CS1)C#CC2=CC(=CC=C2)C#N
InChI
InChI=1S/C13H8N2S/c1-10-15-13(9-16-10)6-5-11-3-2-4-12(7-11)8-14/h2-4,7,9H,1H3
InChIKey
GRUPMMBRLDBTDD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11535913
TTD ID
D0P0RY

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 Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1428).
2 Discovery of novel modulators of metabotropic glutamate receptor subtype-5. Bioorg Med Chem. 2004 Jan 2;12(1):17-21.