Details of the Drug

General Information of Drug (ID: DM1VDC3)

Drug Name

2-(3-chlorobenzyloxy)-6-chloroisonicotinonitrile

Synonyms

CHEMBL202908; 2-(3-chlorobenzyloxy)-6-chloroisonicotinonitrile; SCHEMBL4292772; BDBM50181075

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)

279.12

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H8Cl2N2O
IUPAC Name: 2-chloro-6-[(3-chlorophenyl)methoxy]pyridine-4-carbonitrile
Canonical SMILES: C1=CC(=CC(=C1)Cl)COC2=NC(=CC(=C2)C#N)Cl
InChI: InChI=1S/C13H8Cl2N2O/c14-11-3-1-2-9(4-11)8-18-13-6-10(7-16)5-12(15)17-13/h1-6H,8H2
InChIKey: MGYAMTJNJZZLMV-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.