General Information of the Compound
| Compound ID |
CP0483476
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| Compound Name |
2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[[3-methyl-4-(trifluoromethyl)phenoxy]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 |
C21H22F3NO5S
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| Molecular Weight |
457.47
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| Canonical SMILES |
Cc1cc(OC[C@H]2[C@H](O)C[C@@H]3O[C@H](CC[C@H]23)c2nc(cs2)C(O)=O)ccc1C(F)(F)F
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| InChI |
InChI=1S/C21H22F3NO5S/c1-10-6-11(2-4-14(10)21(22,23)24)29-8-13-12-3-5-17(30-18(12)7-16(13)26)19-25-15(9-31-19)20(27)28/h2,4,6,9,12-13,16-18,26H,3,5,7-8H2,1H3,(H,27,28)/t12-,13-,16-,17-,18+/m1/s1
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| InChIKey |
SZHCBYKRSGHNIQ-BSPHMWTBSA-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