Details of the Drug

General Information of Drug (ID: DMC62K1)

Drug Name

N-[4-(3-pyridylethynyl)-2-thiazolyl]acetamide

Synonyms

CHEMBL381482; N-[4-(3-pyridylethynyl)-2-thiazolyl]acetamide; SCHEMBL4153643

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)

243.29

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C12H9N3OS
IUPAC Name: N-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]acetamide
Canonical SMILES: CC(=O)NC1=NC(=CS1)C#CC2=CN=CC=C2
InChI: InChI=1S/C12H9N3OS/c1-9(16)14-12-15-11(8-17-12)5-4-10-3-2-6-13-7-10/h2-3,6-8H,1H3,(H,14,15,16)
InChIKey: LNYMBABMFUHLAP-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.