Details of the Drug

General Information of Drug (ID: DMGCPKU)

Drug Name

4-(3-methoxyphenylethynyl)-2-methylthiazole

Synonyms

CHEMBL440220; 4-(3-methoxyphenylethynyl)-2-methylthiazole; Thiazole, 4-[2-(3-methoxyphenyl)ethynyl]-2-methyl-; SCHEMBL4150915; BDBM50181739

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)

229.3

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H11NOS
IUPAC Name: 4-[2-(3-methoxyphenyl)ethynyl]-2-methyl-1,3-thiazole
Canonical SMILES: CC1=NC(=CS1)C#CC2=CC(=CC=C2)OC
InChI: InChI=1S/C13H11NOS/c1-10-14-12(9-16-10)7-6-11-4-3-5-13(8-11)15-2/h3-5,8-9H,1-2H3
InChIKey: OFMNNPTVFPHRMM-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.