General Information of the Compound
| Compound ID |
CP0234609
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| Compound Name |
N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
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| Structure |
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| Formula |
C21H17F4N5O2S
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| Molecular Weight |
479.459
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| Canonical SMILES |
C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(F)F)c1cc(NC(=O)c2cnc(OCC#C)cn2)cc(F)c1F
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| InChI |
InChI=1S/C21H17F4N5O2S/c1-3-4-32-15-9-27-13(8-28-15)17(31)29-10-5-11(16(23)12(22)6-10)20(2)14-7-21(14,18(24)25)33-19(26)30-20/h1,5-6,8-9,14,18H,4,7H2,2H3,(H2,26,30)(H,29,31)/t14-,20+,21-/m0/s1
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| InChIKey |
NURKHPHCXJUBHN-DLPLYFIVSA-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