Details of the Drug

General Information of Drug (ID: DMO5WG8)

Drug Name

5-(2-m-tolylethynyl)pyrimidine

Synonyms

5-(M-Tolylethynyl)Pyrimidine; CHEMBL508497; 5-(2-m-tolylethynyl)pyrimidine

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)

194.23

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H10N2
IUPAC Name: 5-[2-(3-methylphenyl)ethynyl]pyrimidine
Canonical SMILES: CC1=CC(=CC=C1)C#CC2=CN=CN=C2
InChI: InChI=1S/C13H10N2/c1-11-3-2-4-12(7-11)5-6-13-8-14-10-15-9-13/h2-4,7-10H,1H3
InChIKey: WDWDORGIXVCIQC-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 SAR of a mGluR5 allosteric partial antagonist lead: unexpected modulation of pharmacology with slight structural modifications to a 5... Bioorg Med Chem Lett. 2008 Jul 15;18(14):4098-101.