Details of the Drug

General Information of Drug (ID: DM536IA)

Drug Name

2-methyl-6-(3-(phenylthio)prop-1-ynyl)pyridine

Synonyms

CHEMBL214874; 2-methyl-6-(3-(phenylthio)prop-1-ynyl)pyridine; 2-methyl-6-[3-(phenylthio)prop-1-yn-1-yl]pyridine; SCHEMBL5703368; BDBM50191120

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)

239.3

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C15H13NS
IUPAC Name: 2-methyl-6-(3-phenylsulfanylprop-1-ynyl)pyridine
Canonical SMILES: CC1=NC(=CC=C1)C#CCSC2=CC=CC=C2
InChI: InChI=1S/C15H13NS/c1-13-7-5-8-14(16-13)9-6-12-17-15-10-3-2-4-11-15/h2-5,7-8,10-11H,12H2,1H3
InChIKey: QPGKAVMWBQPWGX-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	Structure-activity relationships for the linker in a series of pyridinyl-alkynes that are antagonists of the metabotropic glutamate receptor 5 (mGl... Bioorg Med Chem Lett. 2006 Sep 15;16(18):4788-91.