General Information of the Compound
| Compound ID |
CP0513480
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C29H28F3NO3
|
||||||||||||||||||
| Molecular Weight |
495.541
|
||||||||||||||||||
| Canonical SMILES |
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc2oc(nc2c1)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H28F3NO3/c1-3-11-28(35)12-10-22-20-7-4-16-13-18(34)6-8-19(16)25(20)21(15-27(22,28)2)17-5-9-24-23(14-17)33-26(36-24)29(30,31)32/h5,9,13-14,20-22,35H,4,6-8,10,12,15H2,1-2H3/t20-,21+,22-,27-,28-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DBWRTNRVJFYFDM-DAUBMODXSA-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