General Information of the Compound
Compound ID
CP0518116
Compound Name
N-[3-[(4R,5R,6R)-2-amino-5-fluoro-6-(fluoromethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
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Structure
Formula
C18H16F5N5O2
Molecular Weight
429.349
Canonical SMILES
C[C@@]1(N=C(N)O[C@H](CF)[C@@H]1F)c1cc(NC(=O)c2cnc(cn2)C(F)F)ccc1F
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InChI
InChI=1S/C18H16F5N5O2/c1-18(14(21)13(5-19)30-17(24)28-18)9-4-8(2-3-10(9)20)27-16(29)12-7-25-11(6-26-12)15(22)23/h2-4,6-7,13-15H,5H2,1H3,(H2,24,28)(H,27,29)/t13-,14+,18-/m1/s1
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InChIKey
ASUXJKFZYWODQA-QWQRMKEZSA-N
Physicochemical Property
logP
3.0419
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
102.49
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
30

"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).

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PubChem ID
CID: 118399635
ChEMBL ID
CHEMBL4226730
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01020, Beta-secretase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000004 SH-SY5Y Homo sapiens (Human)  1
1
IC50 = 3.7 nM
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