Details of the Drug

General Information of Drug (ID: DMKHJ8G)

Drug Name

3-methoxy-5-(1,6-naphthyridin-7-yl)benzonitrile

Synonyms

CHEMBL395122; 3-methoxy-5-(1,6-naphthyridin-7-yl)benzonitrile

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)

261.279

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H11N3O
IUPAC Name: 3-methoxy-5-(1,6-naphthyridin-7-yl)benzonitrile
Canonical SMILES: COC1=CC(=CC(=C1)C2=NC=C3C=CC=NC3=C2)C#N
InChI: InChI=1S/C16H11N3O/c1-20-14-6-11(9-17)5-13(7-14)16-8-15-12(10-19-16)3-2-4-18-15/h2-8,10H,1H3
InChIKey: YBYSMAYSUKEUHM-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	Synthesis and SAR comparison of regioisomeric aryl naphthyridines as potent mGlu5 receptor antagonists. Bioorg Med Chem Lett. 2007 Dec 1;17(23):6525-8.