General Information of the Compound
| Compound ID |
CP0507394
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| Compound Name |
8-[4-[6-[ethyl-(3-methoxyphenyl)sulfamoyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]anilino]-8-oxooctanoic acid
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| Formula |
C35H40N2O8S
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| Molecular Weight |
648.778
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| Canonical SMILES |
CCN(c1cccc(OC)c1)S(=O)(=O)C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(NC(=O)CCCCCCC(O)=O)cc1
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| InChI |
InChI=1S/C35H40N2O8S/c1-3-37(26-9-8-10-28(21-26)44-2)46(42,43)30-22-29-33(23-15-19-27(38)20-16-23)34(35(30)45-29)24-13-17-25(18-14-24)36-31(39)11-6-4-5-7-12-32(40)41/h8-10,13-21,29-30,35,38H,3-7,11-12,22H2,1-2H3,(H,36,39)(H,40,41)
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| InChIKey |
MFLNGDSGFMBHLJ-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 = 37400 nM
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