General Information of the Compound
Compound ID
CP0493225
Compound Name
3-cyano-5-fluoro-N-phenylbenzamide
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Synonyms
3-cyano-5-fluoro-N-phenylbenzamide
CHEMBL1209392
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Structure
Formula
C14H9FN2O
Molecular Weight
240.237
Canonical SMILES
Fc1cc(cc(c1)C(=O)Nc1ccccc1)C#N
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InChI
InChI=1S/C14H9FN2O/c15-12-7-10(9-16)6-11(8-12)14(18)17-13-4-2-1-3-5-13/h1-8H,(H,17,18)
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InChIKey
MCCCAUONCIKYRV-UHFFFAOYSA-N
Physicochemical Property
logP
2.94968
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
52.89
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
18

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 49862431
ChEMBL ID
CHEMBL1209392
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01247, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000050 HEK293-A Homo sapiens (Human)  1
1
IC50 = 5440 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 3-cyano-5-fluoro-N-phenylbenzamide )
Drug Name 3-cyano-5-fluoro-N-phenylbenzamide
Target(s)
Metabotropic glutamate receptor 5 (mGluR5)
Inhibitor