General Information of the Compound
| Compound ID |
CP0219221
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| Compound Name |
(E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
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| Structure |
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| Formula |
C28H21ClN2O2
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| Molecular Weight |
452.941
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| Canonical SMILES |
CC\C(=C(/c1cc2ccccc2[nH]1)c1ccc(\C=C\C(O)=O)cc1)c1ccc(cc1Cl)C#N
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| InChI |
InChI=1S/C28H21ClN2O2/c1-2-22(23-13-9-19(17-30)15-24(23)29)28(26-16-21-5-3-4-6-25(21)31-26)20-11-7-18(8-12-20)10-14-27(32)33/h3-16,31H,2H2,1H3,(H,32,33)/b14-10+,28-22+
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| InChIKey |
FHZSTLLWJFJTLC-NPKUERSCSA-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 = 49 nM
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