Details of the Drug

General Information of Drug (ID: DM9FEMV)

Drug Name

3-cyano-N-(3-ethynylphenyl)-5-fluorobenzamide

Synonyms

CHEMBL1209549; 3-cyano-N-(3-ethynylphenyl)-5-fluorobenzamide

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)

264.25

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H9FN2O
IUPAC Name: 3-cyano-N-(3-ethynylphenyl)-5-fluorobenzamide
Canonical SMILES: C#CC1=CC(=CC=C1)NC(=O)C2=CC(=CC(=C2)C#N)F
InChI: InChI=1S/C16H9FN2O/c1-2-11-4-3-5-15(8-11)19-16(20)13-6-12(10-18)7-14(17)9-13/h1,3-9H,(H,19,20)
InChIKey: WPLAMCXDNWYUEU-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	3-Cyano-5-fluoro-N-arylbenzamides as negative allosteric modulators of mGlu(5): Identification of easily prepared tool compounds with CNS exposure ... Bioorg Med Chem Lett. 2010 Aug 1;20(15):4390-4.