General Information of the Compound
Compound ID
CP0226523
Compound Name
azo-sulfonamide, 1b
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Formula
C12H12N4O2S
Molecular Weight
276.321
Canonical SMILES
Nc1ccc(cc1)\N=N\c1ccc(cc1)S(N)(=O)=O
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InChI
InChI=1S/C12H12N4O2S/c13-9-1-3-10(4-2-9)15-16-11-5-7-12(8-6-11)19(14,17)18/h1-8H,13H2,(H2,14,17,18)/b16-15+
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InChIKey
JSHXITVMUADQEA-FOCLMDBBSA-N
Physicochemical Property
logP
2.3316
Rotatable Bonds
3
Heavy Atom Count
19
Polar Areas
110.9
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
19

"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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ChEMBL ID
CHEMBL16909
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: PT00841, Carbonic anhydrase 12
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 7.3 nM
   TI
   LI
   LO
   TS
Protein ID: PT01011, Carbonic anhydrase 9
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 6 nM
   TI
   LI
   LO
   TS