Details of the Drug

General Information of Drug (ID: DMABSOC)

Drug Name
5-(3-chlorophenylethynyl)-5-methyl[1,2,4]triazine
Synonyms CHEMBL390802; 5-(3-chlorophenylethynyl)-5-methyl[1,2,4]triazine; SCHEMBL4290682; 1,2,4-Triazine, 3-[2-(3-chlorophenyl)ethynyl]-5-methyl-; BDBM50215448; 945915-51-5
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) 229.66
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C12H8ClN3
IUPAC Name
3-[2-(3-chlorophenyl)ethynyl]-5-methyl-1,2,4-triazine
Canonical SMILES
CC1=CN=NC(=N1)C#CC2=CC(=CC=C2)Cl
InChI
InChI=1S/C12H8ClN3/c1-9-8-14-16-12(15-9)6-5-10-3-2-4-11(13)7-10/h2-4,7-8H,1H3
InChIKey
KPQLYWIRBOHKMO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16736031
TTD ID
D0U2GG

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 [1]
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 Synthesis and pharmacological evaluation of phenylethynyl[1,2,4]methyltriazines as analogues of 3-methyl-6-(phenylethynyl)pyridine. J Med Chem. 2007 Jul 12;50(14):3388-91.