General Information of the Compound
| Compound ID |
CP0246567
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| Compound Name |
(3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2S)-3,3,3-trifluoro-2-methoxypropyl]phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
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| Structure |
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| Formula |
C27H36F4N2O4S
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| Molecular Weight |
560.654
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| Canonical SMILES |
CO[C@@H](Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(c3)C(C)(C)C)[C@H]2O)cc(F)c1N)C(F)(F)F
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| InChI |
InChI=1S/C27H36F4N2O4S/c1-26(2,3)20-7-5-6-16(10-20)13-33-22-15-38(35,36)14-19(25(22)34)9-17-8-18(24(32)21(28)11-17)12-23(37-4)27(29,30)31/h5-8,10-11,19,22-23,25,33-34H,9,12-15,32H2,1-4H3/t19-,22+,23+,25+/m1/s1
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| InChIKey |
ODSVQQSZOQPNMO-SXPAWZJZSA-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