General Information of the Compound
Compound ID
CP0368825
Compound Name
[(8R,9S,13S,14S,17R)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
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Structure
Formula
C29H39NO4S
Molecular Weight
497.701
Canonical SMILES
CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@]23C)cc1
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InChI
InChI=1S/C29H39NO4S/c1-27(2,3)21-8-5-19(6-9-21)18-29(31)16-14-26-25-11-7-20-17-22(34-35(30,32)33)10-12-23(20)24(25)13-15-28(26,29)4/h5-6,8-10,12,17,24-26,31H,7,11,13-16,18H2,1-4H3,(H2,30,32,33)/t24-,25-,26+,28+,29-/m1/s1
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InChIKey
RHBSZYMUNFXTGO-WXJBELMVSA-N
Physicochemical Property
logP
5.3963
Rotatable Bonds
4
Heavy Atom Count
35
Polar Areas
89.62
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
35

"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: 10625121
SID: 15655597
ChEMBL ID
CHEMBL1627465
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: PT01689, Steryl-sulfatase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  4
1
IC50 = 0.03 nM
   TI
   LI
   LO
   TS
2
IC50 = 0.15 nM
   TI
   LI
   LO
   TS
3
IC50 = 0.8 nM
   TI
   LI
   LO
   TS
4
IC50 = 1.4 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.15 nM
2 IC50 = 1.4 nM