Details of the Drug

General Information of Drug (ID: DMGPDYE)

Drug Name

2-methyl-6-(3-(p-tolyloxy)prop-1-ynyl)pyridine

Synonyms

CHEMBL212130; 2-methyl-6-(3-p-tolyloxy-prop-1-ynyl)pyridine; 2-methyl-6-(3-(p-tolyloxy)prop-1-ynyl)pyridine; SCHEMBL5698271; BDBM50191151

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)

237.3

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C16H15NO
IUPAC Name: 2-methyl-6-[3-(4-methylphenoxy)prop-1-ynyl]pyridine
Canonical SMILES: CC1=CC=C(C=C1)OCC#CC2=CC=CC(=N2)C
InChI: InChI=1S/C16H15NO/c1-13-8-10-16(11-9-13)18-12-4-7-15-6-3-5-14(2)17-15/h3,5-6,8-11H,12H2,1-2H3
InChIKey: GMIZGDGVYPBQCS-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	A new series of pyridinyl-alkynes as antagonists of the metabotropic glutamate receptor 5 (mGluR5). Bioorg Med Chem Lett. 2006 Sep 15;16(18):4792-5.