General Information of the Compound
| Compound ID |
CP0112430
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| Compound Name |
(3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[(7-fluorospiro[1,2-dihydroindole-3,1'-cyclobutane]-5-yl)methyl]-1,1-dioxothian-4-ol
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| Structure |
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| Formula |
C28H37FN2O3S
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| Molecular Weight |
500.68
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| Canonical SMILES |
CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc4c(NCC44CCC4)c(F)c3)[C@@H]2O)c1
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| InChI |
InChI=1S/C28H37FN2O3S/c1-27(2,3)21-7-4-6-18(11-21)14-30-24-16-35(33,34)15-20(26(24)32)10-19-12-22-25(23(29)13-19)31-17-28(22)8-5-9-28/h4,6-7,11-13,20,24,26,30-32H,5,8-10,14-17H2,1-3H3/t20-,24+,26+/m1/s1
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| InChIKey |
ORQHYSJSJRKSEL-PSUQPPDWSA-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