Details of the Drug

General Information of Drug (ID: DMJ9LRE)

Drug Name

3-(1-Pyridin-2-yl-1H-pyrrol-3-yl)-benzonitrile

Synonyms

CHEMBL361120; 3-(1-Pyridin-2-yl-1H-pyrrol-3-yl)-benzonitrile; SCHEMBL5104615; GXXRNNGNWUNPKZ-UHFFFAOYSA-N; BDBM50151899; ZINC13582310

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)

245.28

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C16H11N3
IUPAC Name: 3-(1-pyridin-2-ylpyrrol-3-yl)benzonitrile
Canonical SMILES: C1=CC=NC(=C1)N2C=CC(=C2)C3=CC=CC(=C3)C#N
InChI: InChI=1S/C16H11N3/c17-11-13-4-3-5-14(10-13)15-7-9-19(12-15)16-6-1-2-8-18-16/h1-10,12H
InChIKey: GXXRNNGNWUNPKZ-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	Discovery of novel heteroarylazoles that are metabotropic glutamate subtype 5 receptor antagonists with anxiolytic activity. J Med Chem. 2004 Sep 9;47(19):4645-8. Letter