General Information of the Compound
| Compound ID |
CP0464295
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| Compound Name |
3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-{[(3-methoxyphenyl)methyl]amino}-1-(1H-pyrazol-1-yl)butan-2-yl]benzamide
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| Structure |
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| Formula |
C28H38N6O5S
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| Molecular Weight |
570.716
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| Canonical SMILES |
CCNc1cc(cc(c1)C(=O)N[C@@H](Cn1cccn1)[C@H](O)CNCc1cccc(OC)c1)N1CCCCS1(=O)=O
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| InChI |
InChI=1S/C28H38N6O5S/c1-3-30-23-15-22(16-24(17-23)34-12-4-5-13-40(34,37)38)28(36)32-26(20-33-11-7-10-31-33)27(35)19-29-18-21-8-6-9-25(14-21)39-2/h6-11,14-17,26-27,29-30,35H,3-5,12-13,18-20H2,1-2H3,(H,32,36)/t26-,27+/m0/s1
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| InChIKey |
OFELJLDMFBJYRB-RRPNLBNLSA-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