General Information of the Compound
Compound ID
CP0393603
Compound Name
3-chloro-N-[3-[(6-chloro-1,3-dioxoisoindol-5-yl)amino]phenyl]benzamide
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Structure
Formula
C21H13Cl2N3O3
Molecular Weight
426.259
Canonical SMILES
Clc1cccc(c1)C(=O)Nc1cccc(Nc2cc3C(=O)NC(=O)c3cc2Cl)c1
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InChI
InChI=1S/C21H13Cl2N3O3/c22-12-4-1-3-11(7-12)19(27)25-14-6-2-5-13(8-14)24-18-10-16-15(9-17(18)23)20(28)26-21(16)29/h1-10,24H,(H,25,27)(H,26,28,29)
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InChIKey
KABJVMJWLHOYFO-UHFFFAOYSA-N
Physicochemical Property
logP
4.8729
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
87.3
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 57398497
ChEMBL ID
CHEMBL1922473
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: PT01381, Serine/threonine-protein kinase B-raf
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 117 nM
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