General Information of the Compound
| Compound ID |
CP0516393
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6-[[4-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]methyl]-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C37H41F2NO5S
|
||||||||||||||||||
| Molecular Weight |
649.8
|
||||||||||||||||||
| Canonical SMILES |
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]1CN(Cc3ccc(CSc4ccc(O)cc4)cc3)C[C@@]21C(=O)CO
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C37H41F2NO5S/c1-34-12-11-26(43)14-30(34)31(38)15-29-28-13-24-18-40(21-36(24,33(45)19-41)35(28,2)16-32(44)37(29,34)39)17-22-3-5-23(6-4-22)20-46-27-9-7-25(42)8-10-27/h3-12,14,24,28-29,31-32,41-42,44H,13,15-21H2,1-2H3/t24-,28-,29-,31-,32-,34-,35-,36+,37-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CXSPNIIOIPHYEX-NGZQOOFQSA-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