General Information of the Compound
| Compound ID |
CP0154157
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| Compound Name |
(2R,3S)-3-(4-Hydroxy-phenyl)-5-methyl-2-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-2,3-dihydro-benzo[1,4]oxathiin-7-ol
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| Structure |
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| Formula |
C28H31NO4S
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| Molecular Weight |
477.626
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| Canonical SMILES |
Cc1cc(O)cc2O[C@@H]([C@@H](Sc12)c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1
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| InChI |
InChI=1S/C28H31NO4S/c1-19-17-23(31)18-25-27(19)34-28(21-5-9-22(30)10-6-21)26(33-25)20-7-11-24(12-8-20)32-16-15-29-13-3-2-4-14-29/h5-12,17-18,26,28,30-31H,2-4,13-16H2,1H3/t26-,28+/m1/s1
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| InChIKey |
ATTRNIIVHKTCGI-IAPPQJPRSA-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