General Information of the Compound
| Compound ID |
CP0122758
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| Compound Name |
8-[4-[6-(2,6-dimethylphenoxy)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 |
C34H37NO8S
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| Molecular Weight |
619.736
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| Canonical SMILES |
Cc1cccc(C)c1OS(=O)(=O)C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(NC(=O)CCCCCCC(O)=O)cc1
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| InChI |
InChI=1S/C34H37NO8S/c1-21-8-7-9-22(2)33(21)43-44(40,41)28-20-27-31(23-14-18-26(36)19-15-23)32(34(28)42-27)24-12-16-25(17-13-24)35-29(37)10-5-3-4-6-11-30(38)39/h7-9,12-19,27-28,34,36H,3-6,10-11,20H2,1-2H3,(H,35,37)(H,38,39)
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| InChIKey |
VRDKKNOCGKKFOO-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
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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