General Information of the Compound
| Compound ID |
CP0175028
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| Compound Name |
(3S,4S,5R)-3-[(4-amino-3-bromophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
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| Structure |
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| Formula |
C23H31BrN2O3S
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| Molecular Weight |
495.483
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| Canonical SMILES |
CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)c(Br)c3)[C@@H]2O)c1
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| InChI |
InChI=1S/C23H31BrN2O3S/c1-23(2,3)18-6-4-5-16(10-18)12-26-21-14-30(28,29)13-17(22(21)27)9-15-7-8-20(25)19(24)11-15/h4-8,10-11,17,21-22,26-27H,9,12-14,25H2,1-3H3/t17-,21+,22+/m1/s1
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| InChIKey |
BKXQIIZJPNDNCG-WTNAPCKOSA-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