General Information of the Compound
Compound ID
CP0151328
Compound Name
5-(Phenylsulfonyl)-2-(trifluoromethyl)-N-(1-{[6-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-4-yl)benzenesulfonamide
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Structure
Formula
C25H21F6N3O5S2
Molecular Weight
621.581
Canonical SMILES
FC(F)(F)c1ccc(cn1)C(=O)N1CCC(CC1)NS(=O)(=O)c1cc(ccc1C(F)(F)F)S(=O)(=O)c1ccccc1
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InChI
InChI=1S/C25H21F6N3O5S2/c26-24(27,28)20-8-7-19(40(36,37)18-4-2-1-3-5-18)14-21(20)41(38,39)33-17-10-12-34(13-11-17)23(35)16-6-9-22(32-15-16)25(29,30)31/h1-9,14-15,17,33H,10-13H2
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InChIKey
JXGZVPQNJLPIJI-UHFFFAOYSA-N
Physicochemical Property
logP
4.5351
Rotatable Bonds
6
Heavy Atom Count
41
Polar Areas
113.51
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
41

"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: 46229389
ChEMBL ID
CHEMBL591473
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: PT03604, Secreted frizzled-related protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 = 140 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 50 nM