General Information of the Compound
| Compound ID |
CP0108633
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| Compound Name |
(1R,3S,4S,5R)-3-[(4-amino-3-fluoro-5-hydroxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol
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| Structure |
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| Formula |
C23H31FN2O3S
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| Molecular Weight |
434.577
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| Canonical SMILES |
CC(C)(C)c1cccc(CN[C@H]2C[S@](=O)C[C@@H](Cc3cc(O)c(N)c(F)c3)[C@@H]2O)c1
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| InChI |
InChI=1S/C23H31FN2O3S/c1-23(2,3)17-6-4-5-14(8-17)11-26-19-13-30(29)12-16(22(19)28)7-15-9-18(24)21(25)20(27)10-15/h4-6,8-10,16,19,22,26-28H,7,11-13,25H2,1-3H3/t16-,19+,22+,30-/m1/s1
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| InChIKey |
KNBBTCRFFYVMIG-CTLVIRCOSA-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