General Information of the Compound
| Compound ID |
CP0384348
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
CHEMBL4476687
Show/Hide
|
||||||||||||||||||
| Formula |
C29H29F8NO6S
|
||||||||||||||||||
| Molecular Weight |
671.603
|
||||||||||||||||||
| Canonical SMILES |
COC[C@@]1(CC[C@@H](CC1)C(O)=O)C(=O)N1CC[C@](C1)(c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H29F8NO6S/c1-44-17-25(12-10-18(11-13-25)23(39)40)24(41)38-15-14-26(16-38,45(42,43)22-8-6-21(30)7-9-22)19-2-4-20(5-3-19)27(31,28(32,33)34)29(35,36)37/h2-9,18H,10-17H2,1H3,(H,39,40)/t18-,25-,26-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VTXAHBUSZIDRJU-ATANMQQVSA-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: PT02658, Nuclear receptor ROR-alpha
Protein ID: PT03033, Nuclear receptor ROR-beta
Protein ID: PT02663, Nuclear receptor ROR-gamma
Protein ID: PT01552, Nuclear receptor subfamily 1 group I member 2
Protein ID: PT01555, Oxysterols receptor LXR-alpha
Protein ID: PT01887, Oxysterols receptor LXR-beta