General Information of the Compound
| Compound ID |
CP0424081
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| Compound Name |
3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]-5-(2-phenylethynyl)benzene-1,3-dicarboxamide
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| Structure |
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| Formula |
C37H37N3O3
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| Molecular Weight |
571.721
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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#Cc1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C37H37N3O3/c1-26(30-15-9-4-10-16-30)39-36(42)31-21-29(18-17-27-11-5-2-6-12-27)22-32(24-31)37(43)40-34(23-28-13-7-3-8-14-28)35(41)25-38-33-19-20-33/h2-16,21-22,24,26,33-35,38,41H,19-20,23,25H2,1H3,(H,39,42)(H,40,43)/t26-,34+,35-/m1/s1
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| InChIKey |
WBARRWBVYQMDQH-PTWIYLDJSA-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