General Information of the Compound
Compound ID
CP0438435
Compound Name
2-Bromo-N-(3,4-dimethyl-isoxazol-5-yl)-benzenesulfonamide
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Structure
Formula
C11H11BrN2O3S
Molecular Weight
331.191
Canonical SMILES
Cc1noc(NS(=O)(=O)c2ccccc2Br)c1C
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InChI
InChI=1S/C11H11BrN2O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-6-4-3-5-9(10)12/h3-6,14H,1-2H3
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InChIKey
FICDMFJBLNFMAR-UHFFFAOYSA-N
Physicochemical Property
logP
2.85474
Rotatable Bonds
3
Heavy Atom Count
18
Polar Areas
72.2
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
18

"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: 10711546
SID: 15746525
ChEMBL ID
CHEMBL80506
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: PT01372, Endothelin-1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000005 TE 671 Homo sapiens (Human)  1
1
IC50 = 620 nM
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