General Information of the Compound
Compound ID
CP0284906
Compound Name
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
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Structure
Formula
C16H14F5N5O2
Molecular Weight
403.311
Canonical SMILES
C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccn(n2)C(F)F)ccc1F
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InChI
InChI=1S/C16H14F5N5O2/c1-15(16(20,21)7-28-14(22)24-15)9-6-8(2-3-10(9)17)23-12(27)11-4-5-26(25-11)13(18)19/h2-6,13H,7H2,1H3,(H2,22,24)(H,23,27)/t15-/m1/s1
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InChIKey
ZGKZXHJOPQGOHJ-OAHLLOKOSA-N
Physicochemical Property
logP
2.865
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
94.53
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: 53241206
SID: 124355343
ChEMBL ID
CHEMBL2347201
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 = 17 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 36 nM