General Information of the Compound
Compound ID
CP0391115
Compound Name
8-(17b-hydroxy-5a-androstan-3-one-7a-yl)-1-(piperidin-1-yl)octan-1-one
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Structure
Formula
C32H53NO3
Molecular Weight
499.78
Canonical SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C(CCCCCCCC(=O)N1CCCCC1)C[C@H]1CC(=O)CC[C@]31C
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InChI
InChI=1S/C32H53NO3/c1-31-17-15-25(34)22-24(31)21-23(30-26-13-14-28(35)32(26,2)18-16-27(30)31)11-7-4-3-5-8-12-29(36)33-19-9-6-10-20-33/h23-24,26-28,30,35H,3-22H2,1-2H3/t23?,24-,26-,27-,28-,30-,31-,32-/m0/s1
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InChIKey
RUEIHLVFKJYLTK-NCCRKMCZSA-N
Physicochemical Property
logP
6.9284
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
57.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 44422020
ChEMBL ID
CHEMBL224707
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 120 nM
   TI
   LI
   LO
   TS
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 490 nM
   TI
   LI
   LO
   TS