General Information of the Compound
| Compound ID |
CP0890931
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| Compound Name |
3-(1,1-dioxo-1lambda*6*-[1,2]thiazinan-2-yl)-5-ethylamino-N-[(1S,2R)-2-hydroxy-1-isopropyl-3-(3-methoxy-benzylamino)-propyl]-benzamide
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| Structure |
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| Formula |
C27H40N4O5S
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| Molecular Weight |
532.707
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| Canonical SMILES |
CCNc1cc(C(=O)N[C@@H](C(C)C)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
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| InChI |
InChI=1S/C27H40N4O5S/c1-5-29-22-14-21(15-23(16-22)31-11-6-7-12-37(31,34)35)27(33)30-26(19(2)3)25(32)18-28-17-20-9-8-10-24(13-20)36-4/h8-10,13-16,19,25-26,28-29,32H,5-7,11-12,17-18H2,1-4H3,(H,30,33)/t25-,26+/m1/s1
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| InChIKey |
UKODUGCKKRMPDF-FTJBHMTQSA-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