General Information of the Compound
| Compound ID |
CP0459175
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-11-hydroxy-N,N,9,13-tetramethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H38F2N2O3
|
||||||||||||||||||
| Molecular Weight |
524.652
|
||||||||||||||||||
| Canonical SMILES |
CN(C)C(=O)[C@@]12CN(Cc3ccccc3)C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H38F2N2O3/c1-28-11-10-21(36)13-24(28)25(32)14-23-22-12-20-17-35(16-19-8-6-5-7-9-19)18-30(20,27(38)34(3)4)29(22,2)15-26(37)31(23,28)33/h5-11,13,20,22-23,25-26,37H,12,14-18H2,1-4H3/t20-,22-,23-,25-,26-,28-,29-,30+,31-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SMGLDHDBTMJYHQ-MIWRREBKSA-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: PT01154, Mineralocorticoid receptor