General Information of the Compound
| Compound ID |
CP0114952
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| Compound Name |
8-[4-[3-(4-hydroxyphenyl)-6-naphthalen-2-yloxysulfonyl-7-oxabicyclo[2.2.1]hept-2-en-2-yl]anilino]-8-oxooctanoic acid
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| Structure |
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| Formula |
C36H35NO8S
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| Molecular Weight |
641.742
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| Canonical SMILES |
OC(=O)CCCCCCC(=O)Nc1ccc(cc1)C1=C(C2CC(C1O2)S(=O)(=O)Oc1ccc2ccccc2c1)c1ccc(O)cc1
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| InChI |
InChI=1S/C36H35NO8S/c38-28-18-13-24(14-19-28)34-30-22-31(46(42,43)45-29-20-15-23-7-5-6-8-26(23)21-29)36(44-30)35(34)25-11-16-27(17-12-25)37-32(39)9-3-1-2-4-10-33(40)41/h5-8,11-21,30-31,36,38H,1-4,9-10,22H2,(H,37,39)(H,40,41)
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| InChIKey |
VUMXOSQTUDDRDH-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 | |
| CL000119 | DU145 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 58300 nM
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