General Information of the Compound
| Compound ID |
CP0876281
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| Compound Name |
N-[(2R,3S)-3-({[3-(1,1-Dioxidotetrahydro-2H-1,2-thiazin-2-yl)-5-(ethylamino)phenyl]carbonyl}amino)-2-hydroxy-4-phenylbutyl]-2,6-dimethyl-2-heptanaminium formate
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| Structure |
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| Formula |
C34H54N4O6S
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| Molecular Weight |
646.895
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| Canonical SMILES |
CC(=O)O.CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)CCCC(C)C)cc(N2CCCCS2(=O)=O)c1
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| InChI |
InChI=1S/C32H50N4O4S.C2H4O2/c1-6-33-27-20-26(21-28(22-27)36-17-10-11-18-41(36,39)40)31(38)35-29(19-25-14-8-7-9-15-25)30(37)23-34-32(4,5)16-12-13-24(2)3;1-2(3)4/h7-9,14-15,20-22,24,29-30,33-34,37H,6,10-13,16-19,23H2,1-5H3,(H,35,38);1H3,(H,3,4)/t29-,30+;/m0./s1
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| InChIKey |
UOSCNFXHFQGTSW-XCCPJCIBSA-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