General Information of the Compound
| Compound ID |
CP0459528
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| Compound Name |
6-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-8-N-[(1R)-1-phenylethyl]-2,3,4,5-tetrahydro-1-benzoxepine-6,8-dicarboxamide
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| Structure |
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| Formula |
C33H39N3O4
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| Molecular Weight |
541.692
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| Canonical SMILES |
C[C@@H](NC(=O)c1cc2OCCCCc2c(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)c1ccccc1
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| InChI |
InChI=1S/C33H39N3O4/c1-22(24-12-6-3-7-13-24)35-32(38)25-19-28(27-14-8-9-17-40-31(27)20-25)33(39)36-29(18-23-10-4-2-5-11-23)30(37)21-34-26-15-16-26/h2-7,10-13,19-20,22,26,29-30,34,37H,8-9,14-18,21H2,1H3,(H,35,38)(H,36,39)/t22-,29+,30-/m1/s1
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| InChIKey |
PPVOCDQWTXFBHU-ZDERHKTGSA-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