General Information of the Compound
| Compound ID |
CP0876279
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| Compound Name |
N-[(2R,3S)-3-({[3-(1,1-Dioxidotetrahydro-2H-1,2-thiazin-2-yl)-5-ethylamino)phenyl]carbonyl}amino)-2-hydroxy-4-phenylbutyl]cyclohexanaminiumformate
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| Structure |
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| Formula |
C30H44N4O6S
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| Molecular Weight |
588.771
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| Canonical SMILES |
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCCC2)cc(N2CCCCS2(=O)=O)c1.O=CO
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| InChI |
InChI=1S/C29H42N4O4S.CH2O2/c1-2-30-25-18-23(19-26(20-25)33-15-9-10-16-38(33,36)37)29(35)32-27(17-22-11-5-3-6-12-22)28(34)21-31-24-13-7-4-8-14-24;2-1-3/h3,5-6,11-12,18-20,24,27-28,30-31,34H,2,4,7-10,13-17,21H2,1H3,(H,32,35);1H,(H,2,3)/t27-,28+;/m0./s1
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| InChIKey |
GSNIWLBCMYPWGD-DUZWKJOOSA-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