General Information of the Compound
| Compound ID |
CP0096608
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| Compound Name |
2-[[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
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| Structure |
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| Formula |
C25H28F2N2O4
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| Molecular Weight |
458.505
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| Canonical SMILES |
CN(CCOC(=O)\C=C\C(=O)c1ccc(F)cc1)C(C(=O)NC(C)(C)C)c1ccc(F)cc1
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| InChI |
InChI=1S/C25H28F2N2O4/c1-25(2,3)28-24(32)23(18-7-11-20(27)12-8-18)29(4)15-16-33-22(31)14-13-21(30)17-5-9-19(26)10-6-17/h5-14,23H,15-16H2,1-4H3,(H,28,32)/b14-13+
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| InChIKey |
RJGWWNVHLMPYEN-BUHFOSPRSA-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: PT04172, Thioredoxin reductase 1, cytoplasmic
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000752 | PBMC iPSC #1 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 55710 nM
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TI
LI
LO
TS
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