Details of the Drug

General Information of Drug (ID: DM9OI2R)

Drug Name

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

Synonyms

CHEMBL202277; 3-[(5-ethyl-2-methyl-4-thiazolyl)ethynyl]pyridine; SCHEMBL4151649

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)

228.31

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H12N2S
IUPAC Name: 5-ethyl-2-methyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole
Canonical SMILES: CCC1=C(N=C(S1)C)C#CC2=CN=CC=C2
InChI: InChI=1S/C13H12N2S/c1-3-13-12(15-10(2)16-13)7-6-11-5-4-8-14-9-11/h4-5,8-9H,3H2,1-2H3
InChIKey: SJJSHLRFCBWELS-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.