Details of the Drug

General Information of Drug (ID: DMI8HAV)

Drug Name

PMID16439120C20

Synonyms

GTPL6371

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

258.7

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H11ClN2O
IUPAC Name: 6-[(3-chlorophenyl)methoxy]-4-methylpyridine-2-carbonitrile
Canonical SMILES: CC1=CC(=NC(=C1)OCC2=CC(=CC=C2)Cl)C#N
InChI: InChI=1S/C14H11ClN2O/c1-10-5-13(8-16)17-14(6-10)18-9-11-3-2-4-12(15)7-11/h2-7H,9H2,1H3
InChIKey: IUJVMCIYVKHYBF-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	Modulator (allosteric modulator)	[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.