Details of the Drug

General Information of Drug (ID: DMMX69H)

Drug Name

5-(2-methylquinolin-7-yl)isophthalonitrile

Synonyms

CHEMBL231788; 5-(2-methylquinolin-7-yl)isophthalonitrile; SCHEMBL4304888

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)

269.3

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C18H11N3
IUPAC Name: 5-(2-methylquinolin-7-yl)benzene-1,3-dicarbonitrile
Canonical SMILES: CC1=NC2=C(C=C1)C=CC(=C2)C3=CC(=CC(=C3)C#N)C#N
InChI: InChI=1S/C18H11N3/c1-12-2-3-15-4-5-16(9-18(15)21-12)17-7-13(10-19)6-14(8-17)11-20/h2-9H,1H3
InChIKey: KVBFHKKSOXHZCJ-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	Rational design of 7-arylquinolines as non-competitive metabotropic glutamate receptor subtype 5 antagonists. Bioorg Med Chem Lett. 2007 Aug 15;17(16):4415-8.