General Information of the Compound
| Compound ID |
CP0402998
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| Compound Name |
US8754075, 47
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| Structure |
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| Formula |
C20H17F4N5O3
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| Molecular Weight |
451.38
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| Canonical SMILES |
C[C@@]1(N=C(N)OC[C@@H]1OCC(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
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| InChI |
InChI=1S/C20H17F4N5O3/c1-19(16(9-31-18(26)29-19)32-10-20(22,23)24)13-6-12(3-4-14(13)21)28-17(30)15-5-2-11(7-25)8-27-15/h2-6,8,16H,9-10H2,1H3,(H2,26,29)(H,28,30)/t16-,19+/m0/s1
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| InChIKey |
FVAAHYRLUYIRSN-QFBILLFUSA-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