General Information of the Compound
| Compound ID |
CP0159932
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| Compound Name |
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-tert-butylbenzoate
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| Structure |
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| Formula |
C21H20N2O4S
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| Molecular Weight |
396.468
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| Canonical SMILES |
CC(C)(C)c1ccc(cc1)C(=O)Oc1coc(CSc2ncccn2)cc1=O
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| InChI |
InChI=1S/C21H20N2O4S/c1-21(2,3)15-7-5-14(6-8-15)19(25)27-18-12-26-16(11-17(18)24)13-28-20-22-9-4-10-23-20/h4-12H,13H2,1-3H3
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| InChIKey |
DGRXKDFFRATIOS-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