General Information of the Compound
Compound ID
CP0943552
Compound Name
4-chloro-N-(4-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-4-yloxy)phenyl)-3-(trifluoromethyl)benzenesulfonamide
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Structure
Formula
C20H13ClF3N3O4S
Molecular Weight
483.855
Canonical SMILES
O=c1[nH]c2cccc(Oc3ccc(NS(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)cc3)c2[nH]1
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InChI
InChI=1S/C20H13ClF3N3O4S/c21-15-9-8-13(10-14(15)20(22,23)24)32(29,30)27-11-4-6-12(7-5-11)31-17-3-1-2-16-18(17)26-19(28)25-16/h1-10,27H,(H2,25,26,28)
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InChIKey
IDPWBWIJHPPEBV-UHFFFAOYSA-N
Physicochemical Property
logP
5.1215
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
104.05
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 46228818
ChEMBL ID
CHEMBL599439
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 > 100000 nM
   TI
   LI
   LO
   TS