General Information of the Compound
| Compound ID |
CP0544635
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| Compound Name |
US8754075, 9
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| Structure |
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| Formula |
C18H14ClF5N4O2
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| Molecular Weight |
448.779
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| Canonical SMILES |
C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F
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| InChI |
InChI=1S/C18H14ClF5N4O2/c1-17(13(21)7-30-16(25)28-17)10-5-9(2-3-12(10)20)27-15(29)14-11(19)4-8(6-26-14)18(22,23)24/h2-6,13H,7H2,1H3,(H2,25,28)(H,27,29)/t13-,17+/m0/s1
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| InChIKey |
PUZPTNAELKFHSA-SUMWQHHRSA-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