General Information of the Compound
| Compound ID |
CP0454079
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| Compound Name |
3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-1-(furan-2-yl)-3-hydroxy-4-{[(3-methoxyphenyl)methyl]amino}butan-2-yl]benzamide
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| Structure |
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| Formula |
C29H38N4O6S
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| Molecular Weight |
570.712
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| Canonical SMILES |
CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccco1)[C@H](O)CNCc1cccc(OC)c1)N1CCCCS1(=O)=O
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| InChI |
InChI=1S/C29H38N4O6S/c1-3-31-23-15-22(16-24(17-23)33-11-4-5-13-40(33,36)37)29(35)32-27(18-26-10-7-12-39-26)28(34)20-30-19-21-8-6-9-25(14-21)38-2/h6-10,12,14-17,27-28,30-31,34H,3-5,11,13,18-20H2,1-2H3,(H,32,35)/t27-,28+/m0/s1
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| InChIKey |
DZDPXRZSBXSGCD-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