Details of the Drug

General Information of Drug (ID: DMMC2Q9)

Drug Name

3-biphenyl-4-ylethynyl-5-methyl-[1,2,4]triazine

Synonyms

CHEMBL226831; 3-biphenyl-4-ylethynyl-5-methyl-[1,2,4]triazine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

271.3

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C18H13N3
IUPAC Name: 5-methyl-3-[2-(4-phenylphenyl)ethynyl]-1,2,4-triazine
Canonical SMILES: CC1=CN=NC(=N1)C#CC2=CC=C(C=C2)C3=CC=CC=C3
InChI: InChI=1S/C18H13N3/c1-14-13-19-21-18(20-14)12-9-15-7-10-17(11-8-15)16-5-3-2-4-6-16/h2-8,10-11,13H,1H3
InChIKey: OXVAGVMMJCNKRK-UHFFFAOYSA-N

Cross-matching ID

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]

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Molecular Interaction Atlas (MIA)

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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)

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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.