General Information of the Compound
| Compound ID |
CP0876278
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| Compound Name |
(2R,3S)-3-{[(7-Ethyl-1-methyl-2,2-dioxido-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indol-9-yl)carbonyl]amino}-2-hydroxy-4-phenyl-N-{[3-(trifluoromethyl)phenyl]methyl}-1-butanaminium formate
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| Structure |
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| Formula |
C33H37F3N4O6S
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| Molecular Weight |
674.742
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| Canonical SMILES |
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2.O=CO
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| InChI |
InChI=1S/C32H35F3N4O4S.CH2O2/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35;2-1-3/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41);1H,(H,2,3)/t27-,29+;/m0./s1
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| InChIKey |
MVNXUQXYYCTRQV-RGJHRIFYSA-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