General Information of the Compound
Compound ID
CP0431311
Compound Name
N-(2-chloro-5-quinoxalin-6-ylpyridin-3-yl)-4-fluorobenzenesulfonamide
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Structure
Formula
C19H12ClFN4O2S
Molecular Weight
414.849
Canonical SMILES
Fc1ccc(cc1)S(=O)(=O)Nc1cc(cnc1Cl)-c1ccc2nccnc2c1
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InChI
InChI=1S/C19H12ClFN4O2S/c20-19-18(25-28(26,27)15-4-2-14(21)3-5-15)10-13(11-24-19)12-1-6-16-17(9-12)23-8-7-22-16/h1-11,25H
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InChIKey
TZARJJVXWKVJIK-UHFFFAOYSA-N
Physicochemical Property
logP
4.2851
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
84.84
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 44609072
SID: 87458918
ChEMBL ID
CHEMBL1914715
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: PT01045, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000102 U-87MG ATCC Homo sapiens (Human)  1
1
IC50 = 1450 nM
   TI
   LI
   LO
   TS
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 3.1 nM
   TI
   LI
   LO
   TS