General Information of the Compound
| Compound ID |
CP0096609
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| Compound Name |
(E)-N-cyclohexyl-N-[2-(cyclohexylamino)-1-(2-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobut-2-enamide
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| Structure |
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| Formula |
C32H40N2O4
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| Molecular Weight |
516.682
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| Canonical SMILES |
COc1ccccc1C(N(C1CCCCC1)C(=O)\C=C\C(=O)c1ccc(C)cc1)C(=O)NC1CCCCC1
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| InChI |
InChI=1S/C32H40N2O4/c1-23-17-19-24(20-18-23)28(35)21-22-30(36)34(26-13-7-4-8-14-26)31(27-15-9-10-16-29(27)38-2)32(37)33-25-11-5-3-6-12-25/h9-10,15-22,25-26,31H,3-8,11-14H2,1-2H3,(H,33,37)/b22-21+
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| InChIKey |
GAIRAQHWWXYQQO-QURGRASLSA-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 | |
| CL000004 | SH-SY5Y | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 1770 nM
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TI
LI
LO
TS
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