Details of the Drug

General Information of Drug (ID: DMQX9PD)

Drug Name

2-Benzoxy-5-(2-methylquinolin-7-yl)benzonitrile

Synonyms

CHEMBL1098228; 2-Benzoxy-5-(2-methylquinolin-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): 1

Molecular Weight (mw)

350.4

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C24H18N2O
IUPAC Name: 5-(2-methylquinolin-7-yl)-2-phenylmethoxybenzonitrile
Canonical SMILES: CC1=NC2=C(C=C1)C=CC(=C2)C3=CC(=C(C=C3)OCC4=CC=CC=C4)C#N
InChI: InChI=1S/C24H18N2O/c1-17-7-8-19-9-10-21(14-23(19)26-17)20-11-12-24(22(13-20)15-25)27-16-18-5-3-2-4-6-18/h2-14H,16H2,1H3
InChIKey: INOCIGKWKFGOCI-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	Structure-activity relationships in a novel series of 7-substituted-aryl quinolines and 5-substituted-aryl benzothiazoles at the metabotropic gluta... Bioorg Med Chem. 2010 May 1;18(9):3026-35.