General Information of the Compound
| Compound ID |
CP0487451
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-[(2S)-6-(3-chloro-2-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C26H22ClF4NO5S
|
||||||||||||||||||
| Molecular Weight |
571.976
|
||||||||||||||||||
| Canonical SMILES |
CC(C)(C[C@H]1CN(c2cc(ccc2O1)-c1cccc(Cl)c1F)S(=O)(=O)c1cccc(c1)C(F)(F)F)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C26H22ClF4NO5S/c1-25(2,24(33)34)13-17-14-32(38(35,36)18-6-3-5-16(12-18)26(29,30)31)21-11-15(9-10-22(21)37-17)19-7-4-8-20(27)23(19)28/h3-12,17H,13-14H2,1-2H3,(H,33,34)/t17-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
IMQGUFWVSJPYTA-KRWDZBQOSA-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