General Information of the Compound
Compound ID
CP0568682
Compound Name
[(8R,9S,13S,14S,17S)-17-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]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
C31H39N3O6S2
Molecular Weight
613.802
Canonical SMILES
CN(C)c1cccc2c(cccc12)S(=O)(=O)NC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]12C
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InChI
InChI=1S/C31H39N3O6S2/c1-30-16-14-23-22-13-11-21(40-42(32,38)39)18-20(22)10-12-24(23)27(30)15-17-31(30,35)19-33-41(36,37)29-9-5-6-25-26(29)7-4-8-28(25)34(2)3/h4-9,11,13,18,23-24,27,33,35H,10,12,14-17,19H2,1-3H3,(H2,32,38,39)/t23-,24-,27+,30+,31-/m1/s1
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InChIKey
NPYBQRVUORXIOD-SMFNEFCRSA-N
Physicochemical Property
logP
4.0538
Rotatable Bonds
7
Heavy Atom Count
42
Polar Areas
139.03
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
42

"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: 156013516
ChEMBL ID
CHEMBL4639657
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)  1
1
IC50 = 2.1 nM
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