General Information of the Compound
| Compound ID |
CP0397102
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| Compound Name |
US8754075, 5
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| Structure |
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| Formula |
C18H17F3N4O3
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| Molecular Weight |
394.353
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| Canonical SMILES |
C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2ccc(OCF)cn2)ccc1F
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| InChI |
InChI=1S/C18H17F3N4O3/c1-18(15(21)8-27-17(22)25-18)12-6-10(2-4-13(12)20)24-16(26)14-5-3-11(7-23-14)28-9-19/h2-7,15H,8-9H2,1H3,(H2,22,25)(H,24,26)/t15-,18+/m0/s1
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| InChIKey |
NTRJCURAORAYRG-MAUKXSAKSA-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