Details of the Drug

General Information of Drug (ID: DMZ78WB)

Drug Name

3-[(2-methyl-4-thiazolyl)ethynyl]-5-vinylpyridine

Synonyms

CHEMBL202307; 3-[(2-methyl-4-thiazolyl)ethynyl]-5-vinylpyridine; SCHEMBL4160862; BDBM50181753; ZINC13680962; US8609852, 78

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)

226.3

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H10N2S
IUPAC Name: 4-[2-(5-ethenylpyridin-3-yl)ethynyl]-2-methyl-1,3-thiazole
Canonical SMILES: CC1=NC(=CS1)C#CC2=CN=CC(=C2)C=C
InChI: InChI=1S/C13H10N2S/c1-3-11-6-12(8-14-7-11)4-5-13-9-16-10(2)15-13/h3,6-9H,1H2,2H3
InChIKey: BZJCMXLEGBDDGI-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 structure-activity relationships of 3-[(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridine analogues as potent, noncompetitive metabotropic g... J Med Chem. 2006 Feb 9;49(3):1080-100.