General Information of the Compound
| Compound ID |
CP0101056
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| Compound Name |
(1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1-oxothian-4-ol
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| Structure |
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| Formula |
C26H34F4N2O5S
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| Molecular Weight |
562.626
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| Canonical SMILES |
COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cccc(c3)C(C)(C)O)[C@H]2O)cc(F)c1N)C(F)(F)F
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| InChI |
InChI=1S/C26H34F4N2O5S/c1-25(2,34)18-6-4-5-15(8-18)11-32-20-14-38(35)13-17(24(20)33)7-16-9-19(27)23(31)21(10-16)37-22(12-36-3)26(28,29)30/h4-6,8-10,17,20,22,24,32-34H,7,11-14,31H2,1-3H3/t17-,20+,22-,24+,38-/m1/s1
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| InChIKey |
OFDBSOZDYKJEFG-CAALGAHQSA-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