Details of the Drug

General Information of Drug (ID: DM6RV9L)

Drug Name

4-(3-fluorophenylethynyl)-2-thiazolylamine

Synonyms

4-(3-fluorophenylethynyl)-2-thiazolylamine; CHEMBL370559; 878018-65-6; SCHEMBL4140841

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)

218.25

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C11H7FN2S
IUPAC Name: 4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-2-amine
Canonical SMILES: C1=CC(=CC(=C1)F)C#CC2=CSC(=N2)N
InChI: InChI=1S/C11H7FN2S/c12-9-3-1-2-8(6-9)4-5-10-7-15-11(13)14-10/h1-3,6-7H,(H2,13,14)
InChIKey: XTUCFPVDIBJRML-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.