Details of the Drug

General Information of Drug (ID: DM1VSOK)

Drug Name

2-(3-(3-methoxyphenoxy)prop-1-ynyl)pyridine

Synonyms

CHEMBL212018; 2-(3-(3-methoxyphenoxy)prop-1-ynyl)pyridine; SCHEMBL5698315

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)

239.27

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C15H13NO2
IUPAC Name: 2-[3-(3-methoxyphenoxy)prop-1-ynyl]pyridine
Canonical SMILES: COC1=CC(=CC=C1)OCC#CC2=CC=CC=N2
InChI: InChI=1S/C15H13NO2/c1-17-14-8-4-9-15(12-14)18-11-5-7-13-6-2-3-10-16-13/h2-4,6,8-10,12H,11H2,1H3
InChIKey: NUGIZDIFZXSZAH-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.