General Information of the Compound
| Compound ID |
CP0093215
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| Compound Name |
8-[4-[6-(4-bromophenoxy)sulfonyl-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]anilino]-8-oxooctanoic acid
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| Structure |
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| Formula |
C32H32BrNO8S
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| Molecular Weight |
670.578
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| Canonical SMILES |
OC(=O)CCCCCCC(=O)Nc1ccc(cc1)C1=C(C2CC(C1O2)S(=O)(=O)Oc1ccc(Br)cc1)c1ccc(O)cc1
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| InChI |
InChI=1S/C32H32BrNO8S/c33-22-11-17-25(18-12-22)42-43(39,40)27-19-26-30(20-9-15-24(35)16-10-20)31(32(27)41-26)21-7-13-23(14-8-21)34-28(36)5-3-1-2-4-6-29(37)38/h7-18,26-27,32,35H,1-6,19H2,(H,34,36)(H,37,38)
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| InChIKey |
RIQVNCYKOBMWQO-UHFFFAOYSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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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 > 100000 nM
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TI
LI
LO
TS
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| CL000119 | DU145 | Homo sapiens (Human) | 1 |
| 1 |
IC50 > 100000 nM
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TI
LI
LO
TS
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