General Information of the Compound
| Compound ID |
CP0459622
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| Compound Name |
8-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-6-N-[(1R)-1-(4-fluorophenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide
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| Structure |
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| Formula |
C33H38FN3O4
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| Molecular Weight |
559.682
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| Canonical SMILES |
C[C@@H](NC(=O)c1cc(cc2OCCCCc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)c1ccc(F)cc1
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| InChI |
InChI=1S/C33H38FN3O4/c1-21(23-10-12-25(34)13-11-23)36-33(40)28-18-24(19-31-27(28)9-5-6-16-41-31)32(39)37-29(17-22-7-3-2-4-8-22)30(38)20-35-26-14-15-26/h2-4,7-8,10-13,18-19,21,26,29-30,35,38H,5-6,9,14-17,20H2,1H3,(H,36,40)(H,37,39)/t21-,29+,30-/m1/s1
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| InChIKey |
WCHANTAGLXCTLE-HAQLSYKPSA-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
Protein ID: PT01020, Beta-secretase 1
Protein ID: PT01134, Beta-secretase 2