General Information of the Compound
| Compound ID |
CP0401696
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| Compound Name |
2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(2,4,5-trichlorophenoxy)methyl]-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 |
C19H18Cl3NO5S
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| Molecular Weight |
478.781
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| Canonical SMILES |
O[C@@H]1C[C@@H]2O[C@H](CC[C@@H]2[C@H]1COc1cc(Cl)c(Cl)cc1Cl)c1nc(cs1)C(O)=O
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| InChI |
InChI=1S/C19H18Cl3NO5S/c20-10-3-12(22)17(4-11(10)21)27-6-9-8-1-2-15(28-16(8)5-14(9)24)18-23-13(7-29-18)19(25)26/h3-4,7-9,14-16,24H,1-2,5-6H2,(H,25,26)/t8-,9-,14-,15-,16+/m1/s1
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| InChIKey |
QXLKYFRBDUBDRV-FDYWUGNBSA-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