General Information of the Compound
| Compound ID |
CP0553324
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| Compound Name |
(E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-[3-(trifluoromethoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
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| Structure |
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| Formula |
C28H22F3NO3
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| Molecular Weight |
477.482
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| Canonical SMILES |
CC\C(=C(/c1cc2ccccc2[nH]1)c1ccc(\C=C\C(O)=O)cc1)c1cccc(OC(F)(F)F)c1
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| InChI |
InChI=1S/C28H22F3NO3/c1-2-23(20-7-5-8-22(16-20)35-28(29,30)31)27(25-17-21-6-3-4-9-24(21)32-25)19-13-10-18(11-14-19)12-15-26(33)34/h3-17,32H,2H2,1H3,(H,33,34)/b15-12+,27-23+
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| InChIKey |
SEFKYOGPWBDWGY-KJZAHQTESA-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 = 282 nM
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