General Information of the Compound
| Compound ID |
CP0498080
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| Compound Name |
2-[(2R,4aR,5S,6R,7aS)-5-[(3,4-dichlorophenoxy)methyl]-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
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| Structure |
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| Formula |
C19H19Cl2NO5S
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| Molecular Weight |
444.336
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| Canonical SMILES |
O[C@@H]1C[C@@H]2O[C@H](CC[C@@H]2[C@H]1COc1ccc(Cl)c(Cl)c1)c1nc(cs1)C(O)=O
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| InChI |
InChI=1S/C19H19Cl2NO5S/c20-12-3-1-9(5-13(12)21)26-7-11-10-2-4-16(27-17(10)6-15(11)23)18-22-14(8-28-18)19(24)25/h1,3,5,8,10-11,15-17,23H,2,4,6-7H2,(H,24,25)/t10-,11-,15-,16-,17+/m1/s1
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| InChIKey |
YIRCUUSFZMICAC-DANSYUPJSA-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