General Information of the Compound
Compound ID
CP0356125
Compound Name
N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-6-methylpyridin-3-yl]-1,3-benzothiazol-2-yl]acetamide
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Structure
Formula
C22H20N4O4S2
Molecular Weight
468.56
Canonical SMILES
COc1ccc(cc1)S(=O)(=O)Nc1cc(cnc1C)-c1ccc2nc(NC(C)=O)sc2c1
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InChI
InChI=1S/C22H20N4O4S2/c1-13-20(26-32(28,29)18-7-5-17(30-3)6-8-18)10-16(12-23-13)15-4-9-19-21(11-15)31-22(25-19)24-14(2)27/h4-12,26H,1-3H3,(H,24,25,27)
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InChIKey
MKGZBKFXWSPUTF-UHFFFAOYSA-N
Physicochemical Property
logP
4.43452
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
110.28
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
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: 51354599
SID: 121273548
ChEMBL ID
CHEMBL1773603
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
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 1.2 nM
   TI
   LI
   LO
   TS
Protein ID: PT00845, RAC-alpha serine/threonine-protein kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000102 U-87MG ATCC Homo sapiens (Human)  1
1
IC50 = 18 nM
   TI
   LI
   LO
   TS