General Information of the Compound
| Compound ID |
CP0536984
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| Compound Name |
(2R,3S,4R,5R,6S)-2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxane-3,4,5-triol
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| Structure |
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| Formula |
C28H28ClN3O5S
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| Molecular Weight |
554.068
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| Canonical SMILES |
CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](\C=N\Nc3nc4ccccc4s3)[C@@H](O)[C@H](O)[C@H]2O)cc1
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| InChI |
InChI=1S/C28H28ClN3O5S/c1-2-36-19-10-7-16(8-11-19)13-18-14-17(9-12-20(18)29)27-26(35)25(34)24(33)22(37-27)15-30-32-28-31-21-5-3-4-6-23(21)38-28/h3-12,14-15,22,24-27,33-35H,2,13H2,1H3,(H,31,32)/b30-15+/t22-,24-,25+,26-,27+/m1/s1
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| InChIKey |
KSQPUXGFPXBVEK-DUKFWJOESA-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