General Information of the Compound
| Compound ID |
CP0435579
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(8S,11R,13S,14R,17S)-11-(4-dimethylamino-phenyl)-17-hydroxy-13-methyl-17-trifluoroprop-1-ynyl-1,2,8,11,12,13,14,15,16,17-decahydro-6H-7-oxa-cyclopenta[a]phenanthren-3-one
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C28H30F3NO3
|
||||||||||||||||||
| Molecular Weight |
485.546
|
||||||||||||||||||
| Canonical SMILES |
CN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#CC(F)(F)F)[C@@H]2OCC3=CC(=O)CCC3=C12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C28H30F3NO3/c1-26-15-22(17-4-6-19(7-5-17)32(2)3)24-21-9-8-20(33)14-18(21)16-35-25(24)23(26)10-11-27(26,34)12-13-28(29,30)31/h4-7,14,22-23,25,34H,8-11,15-16H2,1-3H3/t22-,23+,25+,26+,27-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
UZRSCKHSQPJWCB-JFAIYWTASA-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: PT00967, Glucocorticoid receptor
Protein ID: PT01172, Progesterone receptor