General Information of the Compound
| Compound ID |
CP0253982
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| Compound Name |
8-[4-[6-[(2-bromophenyl)-ethylsulfamoyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]anilino]-8-oxooctanoic acid
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| Formula |
C34H37BrN2O7S
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| Molecular Weight |
697.648
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| Canonical SMILES |
CCN(c1ccccc1Br)S(=O)(=O)C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(NC(=O)CCCCCCC(O)=O)cc1
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| InChI |
InChI=1S/C34H37BrN2O7S/c1-2-37(27-10-8-7-9-26(27)35)45(42,43)29-21-28-32(22-15-19-25(38)20-16-22)33(34(29)44-28)23-13-17-24(18-14-23)36-30(39)11-5-3-4-6-12-31(40)41/h7-10,13-20,28-29,34,38H,2-6,11-12,21H2,1H3,(H,36,39)(H,40,41)
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| InChIKey |
CWAJAOBXFPHJDN-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 = 95300 nM
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TI
LI
LO
TS
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