General Information of the Compound
| Compound ID |
CP0339376
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| Compound Name |
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-piperidin-1-ylsulfonylbenzoate
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| Structure |
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| Formula |
C22H21N3O6S2
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| Molecular Weight |
487.559
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| Canonical SMILES |
O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(cc1)S(=O)(=O)N1CCCCC1
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| InChI |
InChI=1S/C22H21N3O6S2/c26-19-13-17(15-32-22-23-9-4-10-24-22)30-14-20(19)31-21(27)16-5-7-18(8-6-16)33(28,29)25-11-2-1-3-12-25/h4-10,13-14H,1-3,11-12,15H2
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| InChIKey |
GCLVKADURYAHTP-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