General Information of the Compound
Compound ID |
CP0069442
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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]-1-oxo-5-[(3-propan-2-yloxyphenyl)methylamino]thian-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(OC(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
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InChI |
InChI=1S/C26H34F4N2O5S/c1-15(2)36-19-6-4-5-16(8-19)11-32-21-14-38(34)13-18(25(21)33)7-17-9-20(27)24(31)22(10-17)37-23(12-35-3)26(28,29)30/h4-6,8-10,15,18,21,23,25,32-33H,7,11-14,31H2,1-3H3/t18-,21+,23-,25+,38-/m1/s1
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InChIKey |
VDLAKWBRPSVZBP-XPLIUGCLSA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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