General Information of the Compound
Compound ID
CP0372144
Compound Name
N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2-nitrobenzamide
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Structure
Formula
C22H14ClN3O5
Molecular Weight
435.823
Canonical SMILES
[O-][N+](=O)c1ccccc1C(=O)Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O
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InChI
InChI=1S/C22H14ClN3O5/c23-14-9-10-18(24-20(27)17-7-3-4-8-19(17)26(30)31)13(11-14)12-25-21(28)15-5-1-2-6-16(15)22(25)29/h1-11H,12H2,(H,24,27)
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InChIKey
JRZYSSVZZSDOHZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.2967
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
109.62
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 44441388
ChEMBL ID
CHEMBL430009
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 5700 nM
   TI
   LI
   LO
   TS
Protein ID: PT01247, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 < 1000 nM
   TI
   LI
   LO
   TS