General Information of the Compound
| Compound ID |
CP0112432
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| Compound Name |
N-[4-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-2-fluorophenyl]-2-(dimethylamino)acetamide
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| Structure |
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| Formula |
C27H38FN3O4S
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| Molecular Weight |
519.683
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| Canonical SMILES |
CN(C)CC(=O)Nc1ccc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(c3)C(C)(C)C)[C@H]2O)cc1F
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| InChI |
InChI=1S/C27H38FN3O4S/c1-27(2,3)21-8-6-7-19(12-21)14-29-24-17-36(34,35)16-20(26(24)33)11-18-9-10-23(22(28)13-18)30-25(32)15-31(4)5/h6-10,12-13,20,24,26,29,33H,11,14-17H2,1-5H3,(H,30,32)/t20-,24+,26+/m1/s1
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| InChIKey |
MPFKNFHORVXLRK-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