General Information of the Compound
| Compound ID |
CP0104284
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| Compound Name |
4-[(3-allyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-3-nitrophenyl acetate
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| Structure |
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| Formula |
C17H16N2O6S2
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| Molecular Weight |
408.457
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| Canonical SMILES |
CCOc1c(OC(C)=O)ccc(\C=C2/SC(=S)N(CC=C)C2=O)c1[N+]([O-])=O
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| InChI |
InChI=1S/C17H16N2O6S2/c1-4-8-18-16(21)13(27-17(18)26)9-11-6-7-12(25-10(3)20)15(24-5-2)14(11)19(22)23/h4,6-7,9H,1,5,8H2,2-3H3/b13-9-
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| InChIKey |
NZIHRACITJCKQT-LCYFTJDESA-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: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT06124, Paired box protein Pax-8