General Information of the Compound
Compound ID
CP0517558
Compound Name
2-cyclopropyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
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Structure
Formula
C21H24F3NO3S
Molecular Weight
427.488
Canonical SMILES
CC(C)N(c1ccc(cc1)C(C)(O)C(F)(F)F)S(=O)(=O)c1ccccc1C1CC1
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InChI
InChI=1S/C21H24F3NO3S/c1-14(2)25(17-12-10-16(11-13-17)20(3,26)21(22,23)24)29(27,28)19-7-5-4-6-18(19)15-8-9-15/h4-7,10-15,26H,8-9H2,1-3H3
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InChIKey
HREWKBJAZORBQC-UHFFFAOYSA-N
Physicochemical Property
logP
4.9375
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
57.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
29

"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: 16045371
SID: 24431441
ChEMBL ID
CHEMBL2035408
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 = 144 nM
   TI
   LI
   LO
   TS
2
IC50 > 1000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 41 nM