General Information of the Compound
| Compound ID |
CP0397523
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| Compound Name |
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-3-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
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| Structure |
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| Formula |
C22H22ClNO5S
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| Molecular Weight |
447.94
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1ccc(Cl)c(Cc2ccc(s2)-c2cccnc2)c1
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| InChI |
InChI=1S/C22H22ClNO5S/c23-16-5-3-12(22-21(28)20(27)19(26)17(11-25)29-22)8-14(16)9-15-4-6-18(30-15)13-2-1-7-24-10-13/h1-8,10,17,19-22,25-28H,9,11H2/t17-,19-,20+,21-,22+/m1/s1
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| InChIKey |
IGJJKMHUZMYSHL-VOFPXKNKSA-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