General Information of the Compound
Compound ID
CP0083678
Compound Name
2,5-Dimethoxy-N-(quinolin-3-yl)benzenesulfonamide
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Structure
Formula
C17H16N2O4S
Molecular Weight
344.392
Canonical SMILES
COc1ccc(OC)c(c1)S(=O)(=O)Nc1cnc2ccccc2c1
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InChI
InChI=1S/C17H16N2O4S/c1-22-14-7-8-16(23-2)17(10-14)24(20,21)19-13-9-12-5-3-4-6-15(12)18-11-13/h3-11,19H,1-2H3
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InChIKey
JZSPHTPWUXNQGB-UHFFFAOYSA-N
Physicochemical Property
logP
3.0528
Rotatable Bonds
5
Heavy Atom Count
24
Polar Areas
77.52
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 2931238
ChEMBL ID
CHEMBL567850
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: PT01329, Alkaline phosphatase, tissue-nonspecific isozyme
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000109 COS-1 Chlorocebus aethiops (Green monkey)  1
1
IC50 = 190 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 15 nM
2 IC50 = 230 nM
3 IC50 = 240 nM
4 IC50 = 270 nM
5 IC50 = 6140 nM
6 Ki = 340 nM
7 Ki = 590 nM
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080 Homo sapiens (Human)  1
1
Potency ~ 23109.3 nM
   TI
   LI
   LO
   TS