General Information of the Compound
| Compound ID |
CP0659161
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(exo-rac)-8-(4-(3-(4-Hydroxyphenyl)-6-(p-tolyloxysulfonyl)-7-oxabicyclo-[2.2.1]hept-2-en-2-yl)phenylamino)-8-oxooctanoic Acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C33H35NO8S
|
||||||||||||||||||
| Molecular Weight |
605.709
|
||||||||||||||||||
| Canonical SMILES |
Cc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C33H35NO8S/c1-21-8-18-26(19-9-21)42-43(39,40)28-20-27-31(22-12-16-25(35)17-13-22)32(33(28)41-27)23-10-14-24(15-11-23)34-29(36)6-4-2-3-5-7-30(37)38/h8-19,27-28,33,35H,2-7,20H2,1H3,(H,34,36)(H,37,38)
Show/Hide
|
||||||||||||||||||
| InChIKey |
KIGLGVWDAXXJSO-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
Protein ID: PT00889, Estrogen receptor beta
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000083 | MCF-7 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 60500 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|