General Information of the Compound
Compound ID
CP0197615
Compound Name
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
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Structure
Formula
C18H17F3N4O3
Molecular Weight
394.353
Canonical SMILES
COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
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InChI
InChI=1S/C18H17F3N4O3/c1-17(18(20,21)9-28-16(22)25-17)12-7-10(3-5-13(12)19)24-15(26)14-6-4-11(27-2)8-23-14/h3-8H,9H2,1-2H3,(H2,22,25)(H,24,26)/t17-/m1/s1
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InChIKey
HNRVVAHVDIBECJ-QGZVFWFLSA-N
Physicochemical Property
logP
2.677
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
98.83
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 71663693
ChEMBL ID
CHEMBL2347365
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 61 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 51 nM