General Information of the Compound
| Compound ID |
CP0246592
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| Compound Name |
(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(furan-3-yl)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
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| Structure |
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| Formula |
C27H33FN2O4S
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| Molecular Weight |
500.636
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| Canonical SMILES |
CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(c3)-c3ccoc3)[C@@H]2O)c1
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| InChI |
InChI=1S/C27H33FN2O4S/c1-27(2,3)21-6-4-5-17(10-21)13-30-24-16-35(32,33)15-20(26(24)31)9-18-11-22(19-7-8-34-14-19)25(29)23(28)12-18/h4-8,10-12,14,20,24,26,30-31H,9,13,15-16,29H2,1-3H3/t20-,24+,26+/m1/s1
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| InChIKey |
OVECGFUVEQTVAK-PSUQPPDWSA-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