General Information of the Compound
| Compound ID |
CP0138637
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H20ClF6NO5S
|
||||||||||||||||||
| Molecular Weight |
619.967
|
||||||||||||||||||
| Canonical SMILES |
OC(=O)CC[C@H]1CN(c2cc(\C=C\c3c(Cl)cccc3C(F)(F)F)ccc2O1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H20ClF6NO5S/c28-22-6-2-5-21(27(32,33)34)20(22)10-7-16-8-11-24-23(13-16)35(15-18(40-24)9-12-25(36)37)41(38,39)19-4-1-3-17(14-19)26(29,30)31/h1-8,10-11,13-14,18H,9,12,15H2,(H,36,37)/b10-7+/t18-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HNQAJIBKSKZNTO-HKMNZKMDSA-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