General Information of the Compound
Compound ID
CP0704826
Compound Name
rac-2,5-dichloro-N-isopropyl-N-(4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl)benzenesulfonamide
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Structure
Formula
C18H18Cl2F3NO3S
Molecular Weight
456.313
Canonical SMILES
CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl
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InChI
InChI=1S/C18H18Cl2F3NO3S/c1-11(2)24(28(26,27)16-10-13(19)6-9-15(16)20)14-7-4-12(5-8-14)17(3,25)18(21,22)23/h4-11,25H,1-3H3
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InChIKey
FWZMNCSXFIPFQX-UHFFFAOYSA-N
Physicochemical Property
logP
5.3669
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
57.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 16045600
SID: 24431660
ChEMBL ID
CHEMBL2035413
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 = 9 nM
   TI
   LI
   LO
   TS
2
IC50 = 54 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3.1 nM