General Information of the Compound
| Compound ID |
CP0053444
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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-[(5-tert-butyl-2-fluorophenyl)methylamino]-1-oxothian-4-ol
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| Structure |
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| Formula |
C27H35F5N2O4S
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| Molecular Weight |
578.644
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| Canonical SMILES |
COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cc(ccc3F)C(C)(C)C)[C@H]2O)cc(F)c1N)C(F)(F)F
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| InChI |
InChI=1S/C27H35F5N2O4S/c1-26(2,3)18-5-6-19(28)16(10-18)11-34-21-14-39(36)13-17(25(21)35)7-15-8-20(29)24(33)22(9-15)38-23(12-37-4)27(30,31)32/h5-6,8-10,17,21,23,25,34-35H,7,11-14,33H2,1-4H3/t17-,21+,23-,25+,39-/m1/s1
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| InChIKey |
PZJIORSTWTVMPM-UZRFBLNJSA-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