General Information of the Compound
| Compound ID |
CP0246566
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| Compound Name |
(3S,4S,5R)-3-[(4-amino-3-bromo-5-fluorophenyl)methyl]-5-[[3-(1,1-difluoroethyl)phenyl]methylamino]-1,1-dioxothian-4-ol
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| Structure |
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| Formula |
C21H24BrF3N2O3S
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| Molecular Weight |
521.399
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| Canonical SMILES |
CC(F)(F)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(Br)c3)[C@@H]2O)c1
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| InChI |
InChI=1S/C21H24BrF3N2O3S/c1-21(24,25)15-4-2-3-12(6-15)9-27-18-11-31(29,30)10-14(20(18)28)5-13-7-16(22)19(26)17(23)8-13/h2-4,6-8,14,18,20,27-28H,5,9-11,26H2,1H3/t14-,18+,20+/m1/s1
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| InChIKey |
QBRKIXCNLLQOPH-WNYOCNMUSA-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