Details of the Drug

General Information of Drug (ID: DMKAEUD)

Drug Name

3-(3-(3-chlorobenzyloxy)-5-methylphenyl)pyridine

Synonyms

CHEMBL208506; 3-(3-(3-chlorobenzyloxy)-5-methylphenyl)pyridine

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)

309.8

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C19H16ClNO
IUPAC Name: 3-[3-[(3-chlorophenyl)methoxy]-5-methylphenyl]pyridine
Canonical SMILES: CC1=CC(=CC(=C1)OCC2=CC(=CC=C2)Cl)C3=CN=CC=C3
InChI: InChI=1S/C19H16ClNO/c1-14-8-17(16-5-3-7-21-12-16)11-19(9-14)22-13-15-4-2-6-18(20)10-15/h2-12H,13H2,1H3
InChIKey: XCVOOHGTUQHYAX-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	Arylmethoxypyridines as novel, potent and orally active mGlu5 receptor antagonists. Bioorg Med Chem Lett. 2006 Apr 1;16(7):1892-7.