General Information of the Compound
| Compound ID |
CP0046307
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
8-[4-[3-(4-hydroxyphenyl)-6-[4-(trifluoromethyl)phenoxy]sulfonyl-7-oxabicyclo[2.2.1]hept-2-en-2-yl]anilino]-8-oxooctanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C33H32F3NO8S
|
||||||||||||||||||
| Molecular Weight |
659.679
|
||||||||||||||||||
| Canonical SMILES |
OC(=O)CCCCCCC(=O)Nc1ccc(cc1)C1=C(C2CC(C1O2)S(=O)(=O)Oc1ccc(cc1)C(F)(F)F)c1ccc(O)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C33H32F3NO8S/c34-33(35,36)22-11-17-25(18-12-22)45-46(42,43)27-19-26-30(20-9-15-24(38)16-10-20)31(32(27)44-26)21-7-13-23(14-8-21)37-28(39)5-3-1-2-4-6-29(40)41/h7-18,26-27,32,38H,1-6,19H2,(H,37,39)(H,40,41)
Show/Hide
|
||||||||||||||||||
| InChIKey |
JMQRCCQUKFLXLF-UHFFFAOYSA-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: PT00886, Estrogen receptor
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000119 | DU145 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 77000 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|