Details of the Drug

General Information of Drug (ID: DMKFBVS)

Drug Name

2-Methyl-4-o-tolylethynyl-thiazole

Synonyms

CHEMBL181915; 2-Methyl-4-o-tolylethynyl-thiazole; Thiazole, 2-methyl-4-[2-(2-methylphenyl)ethynyl]-; BDBM50149797

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)

213.3

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H11NS
IUPAC Name: 2-methyl-4-[2-(2-methylphenyl)ethynyl]-1,3-thiazole
Canonical SMILES: CC1=CC=CC=C1C#CC2=CSC(=N2)C
InChI: InChI=1S/C13H11NS/c1-10-5-3-4-6-12(10)7-8-13-9-15-11(2)14-13/h3-6,9H,1-2H3
InChIKey: XDQBEOSJZSBVGG-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	5-[(2-Methyl-1,3-thiazol-4-yl)ethynyl]-2,3'-bipyridine: a highly potent, orally active metabotropic glutamate subtype 5 (mGlu5) receptor antagonist... Bioorg Med Chem Lett. 2004 Aug 2;14(15):3993-6.