General Information of the Compound
Compound ID
CP0438268
Compound Name
[(8R,9S,13S,14S,17R)-17-benzyl-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
C25H31NO4S
Molecular Weight
441.593
Canonical SMILES
C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CC[C@@]2(O)Cc1ccccc1
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InChI
InChI=1S/C25H31NO4S/c1-24-13-11-21-20-10-8-19(30-31(26,28)29)15-18(20)7-9-22(21)23(24)12-14-25(24,27)16-17-5-3-2-4-6-17/h2-6,8,10,15,21-23,27H,7,9,11-14,16H2,1H3,(H2,26,28,29)/t21-,22-,23+,24+,25-/m1/s1
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InChIKey
WKHRJYRDYDDUFZ-WJGLBBAVSA-N
Physicochemical Property
logP
4.0988
Rotatable Bonds
4
Heavy Atom Count
31
Polar Areas
89.62
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 10599292
SID: 15628609
ChEMBL ID
CHEMBL1627878
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)  2
1
IC50 = 0.39 nM
   TI
   LI
   LO
   TS
2
IC50 = 4.1 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.39 nM
2 IC50 = 4.1 nM