General Information of the Compound
| Compound ID |
CP0388217
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| Compound Name |
3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
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| Structure |
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| Formula |
C31H33N3O3
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| Molecular Weight |
495.623
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| Canonical SMILES |
C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)C#C)c1ccccc1
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| InChI |
InChI=1S/C31H33N3O3/c1-3-22-16-25(30(36)33-21(2)24-12-8-5-9-13-24)19-26(17-22)31(37)34-28(18-23-10-6-4-7-11-23)29(35)20-32-27-14-15-27/h1,4-13,16-17,19,21,27-29,32,35H,14-15,18,20H2,2H3,(H,33,36)(H,34,37)/t21-,28+,29-/m1/s1
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| InChIKey |
RPKVMUQEUBVMQP-SPTGULJVSA-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