General Information of the Compound
| Compound ID |
CP0434729
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(8S,9R,10R,11S,13S,14S,17S)-17-but-1-ynyl-11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H41NO2
|
||||||||||||||||||
| Molecular Weight |
459.674
|
||||||||||||||||||
| Canonical SMILES |
CCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H41NO2/c1-6-7-16-31(34)18-15-27-25-13-10-22-19-24(33)14-17-29(22,2)28(25)26(20-30(27,31)3)21-8-11-23(12-9-21)32(4)5/h8-9,11-12,19,25-28,34H,6,10,13-15,17-18,20H2,1-5H3/t25-,26+,27-,28+,29-,30-,31-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ULQLIUHMFMGRIO-BLZQOCCISA-N
|
||||||||||||||||||
| Physicochemical Property |
"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). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
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
Protein ID: PT00967, Glucocorticoid receptor
Protein ID: PT01172, Progesterone receptor