General Information of the Compound
| Compound ID |
CP0138372
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| Compound Name |
3-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(2S,3R)-4-{[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide
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| Structure |
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| Formula |
C29H40N6O4S
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| Molecular Weight |
568.744
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| Canonical SMILES |
CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cnn(CC)c1)N1CCCCS1(=O)=O
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| InChI |
InChI=1S/C29H40N6O4S/c1-3-31-25-15-24(16-26(17-25)35-12-8-9-13-40(35,38)39)29(37)33-27(14-22-10-6-5-7-11-22)28(36)20-30-18-23-19-32-34(4-2)21-23/h5-7,10-11,15-17,19,21,27-28,30-31,36H,3-4,8-9,12-14,18,20H2,1-2H3,(H,33,37)/t27-,28+/m0/s1
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| InChIKey |
FRCSXRRNAXDKOX-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