General Information of the Compound
| Compound ID |
CP0178202
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| Compound Name |
(1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol
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| Structure |
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| Formula |
C25H32F4N2O3S
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| Molecular Weight |
516.601
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| Canonical SMILES |
CC(C)(C)c1cccc(CN[C@H]2C[S@](=O)C[C@@H](Cc3cc(F)c(N)c(OCC(F)(F)F)c3)[C@@H]2O)c1
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| InChI |
InChI=1S/C25H32F4N2O3S/c1-24(2,3)18-6-4-5-15(8-18)11-31-20-13-35(33)12-17(23(20)32)7-16-9-19(26)22(30)21(10-16)34-14-25(27,28)29/h4-6,8-10,17,20,23,31-32H,7,11-14,30H2,1-3H3/t17-,20+,23+,35-/m1/s1
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| InChIKey |
JJZNHUUZTYYRMQ-KYJTYKTMSA-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