General Information of the Compound
| Compound ID |
CP0427328
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US9771320, Example 125
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C21H22F4O3S
|
||||||||||||||||||
| Molecular Weight |
430.463
|
||||||||||||||||||
| Canonical SMILES |
CCC(O)(c1ccc(cc1)C1(CCCC1)S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C21H22F4O3S/c1-2-20(26,21(23,24)25)16-7-5-15(6-8-16)19(13-3-4-14-19)29(27,28)18-11-9-17(22)10-12-18/h5-12,26H,2-4,13-14H2,1H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
CJEPCVNMGKMCGZ-UHFFFAOYSA-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: PT02663, Nuclear receptor ROR-gamma
Protein ID: PT01552, Nuclear receptor subfamily 1 group I member 2