General Information of the Compound
| Compound ID |
CP0478055
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
CHEMBL4126690
Show/Hide
|
||||||||||||||||||
| Formula |
C29H34F6N2O4S
|
||||||||||||||||||
| Molecular Weight |
620.656
|
||||||||||||||||||
| Canonical SMILES |
CC(C)(C)c1cc(cc(c1)C(O)(C(F)(F)F)C(F)(F)F)-c1sc(nc1CC1CCCCC1)C(=O)N[C@H]1C[C@@H](C1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H34F6N2O4S/c1-26(2,3)18-10-16(11-19(14-18)27(41,28(30,31)32)29(33,34)35)22-21(9-15-7-5-4-6-8-15)37-24(42-22)23(38)36-20-12-17(13-20)25(39)40/h10-11,14-15,17,20,41H,4-9,12-13H2,1-3H3,(H,36,38)(H,39,40)/t17-,20-
Show/Hide
|
||||||||||||||||||
| InChIKey |
MREFIIMUWJNTII-IRJFHVNHSA-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 | |||||||||||||||||||
| 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: PT03033, Nuclear receptor ROR-beta
Protein ID: PT02663, Nuclear receptor ROR-gamma