General Information of the Compound
| Compound ID |
CP0507396
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| Compound Name |
8-[4-[3-(4-hydroxyphenyl)-6-[(4-methoxyphenyl)-methylsulfamoyl]-7-oxabicyclo[2.2.1]hept-2-en-2-yl]anilino]-8-oxooctanoic acid
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| Formula |
C34H38N2O8S
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| Molecular Weight |
634.751
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| Canonical SMILES |
COc1ccc(cc1)N(C)S(=O)(=O)C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(NC(=O)CCCCCCC(O)=O)cc1
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| InChI |
InChI=1S/C34H38N2O8S/c1-36(25-15-19-27(43-2)20-16-25)45(41,42)29-21-28-32(22-11-17-26(37)18-12-22)33(34(29)44-28)23-9-13-24(14-10-23)35-30(38)7-5-3-4-6-8-31(39)40/h9-20,28-29,34,37H,3-8,21H2,1-2H3,(H,35,38)(H,39,40)
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| InChIKey |
KVLBJCHFYISLCE-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: 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 = 67100 nM
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