General Information of the Compound
| Compound ID |
CP0378856
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| Compound Name |
benzyl 2-[[2-(acetylsulfanylmethyl)-3-(1,3-benzodioxol-5-yl)propanoyl]amino]acetate
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| Structure |
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| Formula |
C22H23NO6S
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| Molecular Weight |
429.494
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| Canonical SMILES |
CC(=O)SCC(Cc1ccc2OCOc2c1)C(=O)NCC(=O)OCc1ccccc1
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| InChI |
InChI=1S/C22H23NO6S/c1-15(24)30-13-18(9-17-7-8-19-20(10-17)29-14-28-19)22(26)23-11-21(25)27-12-16-5-3-2-4-6-16/h2-8,10,18H,9,11-14H2,1H3,(H,23,26)
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| InChIKey |
IVBOFTGCTWVBLF-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