General Information of the Compound
| Compound ID |
CP0317701
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| Compound Name |
(E)-N-(2-aminoethyl)-3-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
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| Formula |
C33H31F9N2O8
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| Molecular Weight |
754.599
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC\C(=C(\c1ccc(O)cc1)c1ccc(\C=C\C(=O)NCCN)cc1)c1ccccc1
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| InChI |
InChI=1S/C27H28N2O2.3C2HF3O2/c1-2-25(21-6-4-3-5-7-21)27(23-13-15-24(30)16-14-23)22-11-8-20(9-12-22)10-17-26(31)29-19-18-28;3*3-2(4,5)1(6)7/h3-17,30H,2,18-19,28H2,1H3,(H,29,31);3*(H,6,7)/b17-10+,27-25-;;;
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| InChIKey |
LVJOTXMWWJWNEM-MHGMLNGZSA-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 | |
| CL000053 | COS-7 | Chlorocebus aethiops (Green monkey) | 1 |
| 1 |
IC50 = 5950 nM
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TI
LI
LO
TS
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