General Information of the Compound
| Compound ID |
CP0552943
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| Compound Name |
4-(N-((2-amino-6-methylpyridin-3-yl)methyl)formamido)-3-(benzoylthio)pent-3-enyl benzoate
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| Structure |
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| Formula |
C27H27N3O4S
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| Molecular Weight |
489.597
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| Canonical SMILES |
C\C(N(Cc1ccc(C)nc1N)C=O)=C(/CCOC(=O)c1ccccc1)SC(=O)c1ccccc1
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| InChI |
InChI=1S/C27H27N3O4S/c1-19-13-14-23(25(28)29-19)17-30(18-31)20(2)24(35-27(33)22-11-7-4-8-12-22)15-16-34-26(32)21-9-5-3-6-10-21/h3-14,18H,15-17H2,1-2H3,(H2,28,29)/b24-20-
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| InChIKey |
XGIWXNSNFQGLHK-GFMRDNFCSA-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