General Information of the Compound
| Compound ID |
CP0501733
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| Compound Name |
3-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
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| Structure |
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| Formula |
C31H34F3N3O4
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| Molecular Weight |
569.624
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| Canonical SMILES |
CCOc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
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| InChI |
InChI=1S/C31H34F3N3O4/c1-2-41-26-17-23(16-25(18-26)37-13-7-12-29(37)39)30(40)36-27(15-21-8-4-3-5-9-21)28(38)20-35-19-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-18,27-28,35,38H,2,7,12-13,15,19-20H2,1H3,(H,36,40)/t27-,28+/m0/s1
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| InChIKey |
RNICSWUEDSWABW-WUFINQPMSA-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
Protein ID: PT01625, Cathepsin D