General Information of the Compound
| Compound ID |
CP0880740
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| Compound Name |
(2R,3S)-3-({[3-(1,1-Dioxidotetrahydro-2H-1,2-thiazin-2-yl)-5-(ethylamino)phenyl]carbonyl}amino)-2-hydroxy-N-methyl-4-phenyl-1-butanaminium chloride
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| Structure |
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| Formula |
C24H35ClN4O4S
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| Molecular Weight |
511.088
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| Canonical SMILES |
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC)cc(N2CCCCS2(=O)=O)c1.Cl
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| InChI |
InChI=1S/C24H34N4O4S.ClH/c1-3-26-20-14-19(15-21(16-20)28-11-7-8-12-33(28,31)32)24(30)27-22(23(29)17-25-2)13-18-9-5-4-6-10-18;/h4-6,9-10,14-16,22-23,25-26,29H,3,7-8,11-13,17H2,1-2H3,(H,27,30);1H/t22-,23+;/m0./s1
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| InChIKey |
RMDHRMNJNQHDMF-PEADMDKFSA-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