General Information of the Compound
| Compound ID |
CP0244459
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| Compound Name |
(1R,3S,4S,5R)-3-[(4-amino-3-fluoro-5-methoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol
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| Structure |
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| Formula |
C24H33FN2O3S
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| Molecular Weight |
448.604
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| Canonical SMILES |
COc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cccc(c3)C(C)(C)C)[C@H]2O)cc(F)c1N
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| InChI |
InChI=1S/C24H33FN2O3S/c1-24(2,3)18-7-5-6-15(9-18)12-27-20-14-31(29)13-17(23(20)28)8-16-10-19(25)22(26)21(11-16)30-4/h5-7,9-11,17,20,23,27-28H,8,12-14,26H2,1-4H3/t17-,20+,23+,31-/m1/s1
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| InChIKey |
YDLJWZHCJHGQOV-MMIABTCFSA-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