General Information of the Compound
| Compound ID |
CP0390452
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
CHEMBL4127282
Show/Hide
|
||||||||||||||||||
| Formula |
C29H32F3N3O5S2
|
||||||||||||||||||
| Molecular Weight |
623.719
|
||||||||||||||||||
| Canonical SMILES |
C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H32F3N3O5S2/c1-16(29(30,31)32)35-42(39,40)24-12-11-22(20-9-5-6-10-21(20)24)25-23(13-17-7-3-2-4-8-17)34-27(41-25)26(36)33-19-14-18(15-19)28(37)38/h5-6,9-12,16-19,35H,2-4,7-8,13-15H2,1H3,(H,33,36)(H,37,38)/t16-,18-,19-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZDBJECNSNPXCFS-WDSOQIARSA-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