General Information of the Compound
Compound ID
CP0434490
Compound Name
8-(17b-hydroxy-5a-androstan-3-one-7a-yl)-1-(morpholin-4-yl)octan-1-one
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Structure
Formula
C31H51NO4
Molecular Weight
501.752
Canonical SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C(CCCCCCCC(=O)N1CCOCC1)C[C@H]1CC(=O)CC[C@]31C
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InChI
InChI=1S/C31H51NO4/c1-30-14-12-24(33)21-23(30)20-22(29-25-10-11-27(34)31(25,2)15-13-26(29)30)8-6-4-3-5-7-9-28(35)32-16-18-36-19-17-32/h22-23,25-27,29,34H,3-21H2,1-2H3/t22?,23-,25-,26-,27-,29-,30-,31-/m0/s1
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InChIKey
JTOQURWMEPBQCH-CASJYSRLSA-N
Physicochemical Property
logP
5.7747
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
66.84
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
36

"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: 44422008
ChEMBL ID
CHEMBL224654
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: PT00894, Androgen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 730 nM
   TI
   LI
   LO
   TS
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1300 nM
   TI
   LI
   LO
   TS