General Information of the Compound
Compound ID
CP0386521
Compound Name
4-[(4-bromoanilino)sulfamoyl]benzoic acid
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Structure
Formula
C13H11BrN2O4S
Molecular Weight
371.212
Canonical SMILES
OC(=O)c1ccc(cc1)S(=O)(=O)NNc1ccc(Br)cc1
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InChI
InChI=1S/C13H11BrN2O4S/c14-10-3-5-11(6-4-10)15-16-21(19,20)12-7-1-9(2-8-12)13(17)18/h1-8,15-16H,(H,17,18)
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InChIKey
XHKFTHFLUUCVDW-UHFFFAOYSA-N
Physicochemical Property
logP
2.4527
Rotatable Bonds
5
Heavy Atom Count
21
Polar Areas
95.5
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
21

"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: 118706951
ChEMBL ID
CHEMBL3310981
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: PT01557, Indoleamine 2,3-dioxygenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
EC50 = 172 nM
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