General Information of the Compound
| Compound ID |
CP0400175
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethanone
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C34H36N4O4S
|
||||||||||||||||||
| Molecular Weight |
596.753
|
||||||||||||||||||
| Canonical SMILES |
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=Cc5c(C[C@]34C)cnn5-c3ccccc3)[C@@H]1CC[C@]2(O)C(=O)CSc1nc2ncccc2o1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C34H36N4O4S/c1-32-16-20-18-36-38(22-7-4-3-5-8-22)25(20)15-21(32)10-11-23-24-12-13-34(41,33(24,2)17-26(39)29(23)32)28(40)19-43-31-37-30-27(42-31)9-6-14-35-30/h3-9,14-15,18,23-24,26,29,39,41H,10-13,16-17,19H2,1-2H3/t23-,24-,26-,29+,32-,33-,34-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
AAFYPWXCJRYVKV-ILTCGSTDSA-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: PT00870, Glucocorticoid receptor