General Information of the Compound
| Compound ID |
CP0429168
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| Compound Name |
4-[2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-ethyl]-6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-nicotinic acid ethyl ester
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| Structure |
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| Formula |
C29H28N2O5S
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| Molecular Weight |
516.619
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| Canonical SMILES |
CCOC(=O)c1c(CCN2C(=O)c3ccccc3C2=O)c(C(=O)SCC)c(CC)nc1-c1ccccc1
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| InChI |
InChI=1S/C29H28N2O5S/c1-4-22-23(29(35)37-6-3)21(16-17-31-26(32)19-14-10-11-15-20(19)27(31)33)24(28(34)36-5-2)25(30-22)18-12-8-7-9-13-18/h7-15H,4-6,16-17H2,1-3H3
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| InChIKey |
QQEQTFXYPMUJLK-UHFFFAOYSA-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