General Information of the Compound
| Compound ID |
CP0464298
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| Compound Name |
3-(2-acetylphenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)butan-2-yl]benzamide
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| Structure |
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| Formula |
C35H35F3N2O4
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| Molecular Weight |
604.669
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| Canonical SMILES |
CCOc1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
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| InChI |
InChI=1S/C35H35F3N2O4/c1-3-44-29-19-26(31-15-8-7-14-30(31)23(2)41)18-27(20-29)34(43)40-32(17-24-10-5-4-6-11-24)33(42)22-39-21-25-12-9-13-28(16-25)35(36,37)38/h4-16,18-20,32-33,39,42H,3,17,21-22H2,1-2H3,(H,40,43)/t32-,33+/m0/s1
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| InChIKey |
YJKAWDNPEIHQRW-JHOUSYSJSA-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