Details of the Drug

General Information of Drug (ID: DM3EIWC)

Drug Name

3-cyano-N-(1,4-diphenyl-1H-pyrazol-5-yl)benzamide

Synonyms

CHEMBL210488; 3-cyano-N-(1,4-diphenyl-1H-pyrazol-5-yl)benzamide

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)

364.4

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C23H16N4O
IUPAC Name: 3-cyano-N-(2,4-diphenylpyrazol-3-yl)benzamide
Canonical SMILES: C1=CC=C(C=C1)C2=C(N(N=C2)C3=CC=CC=C3)NC(=O)C4=CC=CC(=C4)C#N
InChI: InChI=1S/C23H16N4O/c24-15-17-8-7-11-19(14-17)23(28)26-22-21(18-9-3-1-4-10-18)16-25-27(22)20-12-5-2-6-13-20/h1-14,16H,(H,26,28)
InChIKey: ZNMCOYKAPQGPBZ-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	Substituent effects of N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamides on positive allosteric modulation of the metabotropic glutamate-5 receptor in rat... J Med Chem. 2006 Jun 1;49(11):3332-44.