General Information of the Compound
Compound ID
CP0239873
Compound Name
3-bromo-4-chloro-N-[2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylethyl]benzamide
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Structure
Formula
C15H11BrClF3N2O3S
Molecular Weight
471.682
Canonical SMILES
FC(F)(F)c1ccc(nc1)S(=O)(=O)CCNC(=O)c1ccc(Cl)c(Br)c1
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InChI
InChI=1S/C15H11BrClF3N2O3S/c16-11-7-9(1-3-12(11)17)14(23)21-5-6-26(24,25)13-4-2-10(8-22-13)15(18,19)20/h1-4,7-8H,5-6H2,(H,21,23)
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InChIKey
ZXUGZUFNBZCHCX-UHFFFAOYSA-N
Physicochemical Property
logP
3.72
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
76.13
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 45104439
SID: 92123273
ChEMBL ID
CHEMBL611073
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: PT00909, Peroxisome proliferator-activated receptor delta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
IC50 = 251.19 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 125.89 nM