General Information of the Compound
| Compound ID |
CP0468415
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| Compound Name |
3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(1,1-dioxothiazinan-2-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
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| Structure |
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| Formula |
C33H40N4O5S
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| Molecular Weight |
604.773
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| Canonical SMILES |
C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N1CCCCS1(=O)=O)c1ccccc1
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| InChI |
InChI=1S/C33H40N4O5S/c1-23(25-12-6-3-7-13-25)35-32(39)26-19-27(21-29(20-26)37-16-8-9-17-43(37,41)42)33(40)36-30(18-24-10-4-2-5-11-24)31(38)22-34-28-14-15-28/h2-7,10-13,19-21,23,28,30-31,34,38H,8-9,14-18,22H2,1H3,(H,35,39)(H,36,40)/t23-,30+,31-/m1/s1
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| InChIKey |
BQAAFVLWSABVAL-YYSPBGNDSA-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