General Information of the Compound
| Compound ID |
CP0112435
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| Compound Name |
(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3,3,3-trifluoropropyl)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
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| Structure |
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| Formula |
C26H34F4N2O3S
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| Molecular Weight |
530.628
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| Canonical SMILES |
CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(CCC(F)(F)F)c3)[C@@H]2O)c1
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| InChI |
InChI=1S/C26H34F4N2O3S/c1-25(2,3)20-6-4-5-16(11-20)13-32-22-15-36(34,35)14-19(24(22)33)10-17-9-18(7-8-26(28,29)30)23(31)21(27)12-17/h4-6,9,11-12,19,22,24,32-33H,7-8,10,13-15,31H2,1-3H3/t19-,22+,24+/m1/s1
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| InChIKey |
ZQEYWHUMECPRLK-UCFCWBNQSA-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