General Information of the Compound
| Compound ID |
CP0414721
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| Compound Name |
US8754075, 15
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| Structure |
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| Formula |
C17H15F4N5O2
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| Molecular Weight |
397.332
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| Canonical SMILES |
C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2cnc(cn2)C(F)F)ccc1F
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| InChI |
InChI=1S/C17H15F4N5O2/c1-17(13(19)7-28-16(22)26-17)9-4-8(2-3-10(9)18)25-15(27)12-6-23-11(5-24-12)14(20)21/h2-6,13-14H,7H2,1H3,(H2,22,26)(H,25,27)/t13-,17+/m0/s1
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| InChIKey |
BJYCZMRWVCPZKH-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