General Information of the Compound
| Compound ID |
CP0486753
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| Compound Name |
N-[(2S,3R)-4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide
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| Structure |
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| Formula |
C32H40N4O4S
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| Molecular Weight |
576.763
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| Canonical SMILES |
CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CCc2ccccc12)N1CCCCS1(=O)=O
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| InChI |
InChI=1S/C32H40N4O4S/c1-2-33-26-19-25(20-27(21-26)36-16-8-9-17-41(36,39)40)32(38)35-30(18-23-10-4-3-5-11-23)31(37)22-34-29-15-14-24-12-6-7-13-28(24)29/h3-7,10-13,19-21,29-31,33-34,37H,2,8-9,14-18,22H2,1H3,(H,35,38)/t29-,30-,31+/m0/s1
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| InChIKey |
PRQFEELAHDKHBV-RWSKJCERSA-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