General Information of the Compound
| Compound ID |
CP0198957
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| Compound Name |
(E)-2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl3-(4-phenyl)acrylate
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| Structure |
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| Formula |
C21H19N3O4
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| Molecular Weight |
377.4
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| Canonical SMILES |
Cc1ncc(n1CCOC(=O)\C=C\c1ccc(cc1)-c1ccccc1)[N+]([O-])=O
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| InChI |
InChI=1S/C21H19N3O4/c1-16-22-15-20(24(26)27)23(16)13-14-28-21(25)12-9-17-7-10-19(11-8-17)18-5-3-2-4-6-18/h2-12,15H,13-14H2,1H3/b12-9+
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| InChIKey |
AFISYERGFLOUQT-FMIVXFBMSA-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: PT00922, Epidermal growth factor receptor
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000083 | MCF-7 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 360 nM
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