General Information of the Compound
| Compound ID |
CP0504581
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| Compound Name |
2-((5-(Thiophen-3-yl)thiazol-2-yl)methyl)-4-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yl)benzonitrile
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| Structure |
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| Formula |
C21H20N2O5S2
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| Molecular Weight |
444.534
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1ccc(C#N)c(Cc2ncc(s2)-c2ccsc2)c1
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| InChI |
InChI=1S/C21H20N2O5S2/c22-7-12-2-1-11(21-20(27)19(26)18(25)15(9-24)28-21)5-14(12)6-17-23-8-16(30-17)13-3-4-29-10-13/h1-5,8,10,15,18-21,24-27H,6,9H2/t15-,18-,19+,20-,21+/m1/s1
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| InChIKey |
LXXXIDBLCWDSKY-GRARQNNCSA-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