General Information of the Compound
Compound ID
CP0088840
Compound Name
3-Cyano-N-(2,5-diphenyl-2H-pyrazol-3-yl)-benzamide
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Synonyms
3-Cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
3-Cyano-N-1,3-diphenyl-1H-pyrazol-5-yl)benzamide
3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
3-cyano-N-[2,5-di(phenyl)pyrazol-3-yl]benzamide
781652-57-1
A9858
AKOS024457497
B7324
BDBM50156071
CDPPB
CHEMBL190270
CTK5E5464
DB-075421
DTXSID80459996
EN002594
FT-0763465
GTPL1422
IN1239
KB-75992
MolPort-009-199-287
NCGC00370800-01
RTC-070344
SCHEMBL1823352
TC-070344
ZINC3986698
mGluR5 Ligand, CDPPB
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Structure
Formula
C23H16N4O
Molecular Weight
364.408
Canonical SMILES
O=C(Nc1cc(nn1-c1ccccc1)-c1ccccc1)c1cccc(c1)C#N
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InChI
InChI=1S/C23H16N4O/c24-16-17-8-7-11-19(14-17)23(28)25-22-15-21(18-9-3-1-4-10-18)26-27(22)20-12-5-2-6-13-20/h1-15H,(H,25,28)
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InChIKey
BKUIZWILNWHFHD-UHFFFAOYSA-N
Physicochemical Property
logP
4.66328
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
70.71
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 11245456
SID: 16330111
ChEMBL ID
CHEMBL190270
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: PT00854, Metabotropic glutamate receptor 5
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
EC50 = 10 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
EC50 = 27 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 250 nM
Protein ID: PT01247, Metabotropic glutamate receptor 5
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
EC50 = 98 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 3760 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 20 nM
Clinical Information about the Compound
Drug 1 ( 3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide )
Drug Name 3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
Target(s)
Metabotropic glutamate receptor 5 (mGluR5)
 Target Info 
Inhibitor