General Information of the Compound
Compound ID
CP0204551
Compound Name
N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
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Structure
Formula
C19H19F6NO3S
Molecular Weight
455.42
Canonical SMILES
CC(C)N(c1ccc(cc1)C(C)(O)C(F)(F)F)S(=O)(=O)c1ccccc1C(F)(F)F
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InChI
InChI=1S/C19H19F6NO3S/c1-12(2)26(14-10-8-13(9-11-14)17(3,27)19(23,24)25)30(28,29)16-7-5-4-6-15(16)18(20,21)22/h4-12,27H,1-3H3
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InChIKey
MDSBUPLTPOVKDM-UHFFFAOYSA-N
Physicochemical Property
logP
5.0789
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
57.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 70694339
ChEMBL ID
CHEMBL2035406
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: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 71 nM
   TI
   LI
   LO
   TS
2
IC50 = 769 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 39 nM