General Information of the Compound
Compound ID
CP0318875
Compound Name
5-[3-(3-methoxyphenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
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Structure
Formula
C18H20N2O2
Molecular Weight
296.37
Canonical SMILES
COc1cccc(c1)-c1cccc(c1)C1(C)COCC(N)=N1
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InChI
InChI=1S/C18H20N2O2/c1-18(12-22-11-17(19)20-18)15-7-3-5-13(9-15)14-6-4-8-16(10-14)21-2/h3-10H,11-12H2,1-2H3,(H2,19,20)
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InChIKey
UJJUBYHHIWOWQJ-UHFFFAOYSA-N
Physicochemical Property
logP
2.9648
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
56.84
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 71683044
ChEMBL ID
CHEMBL2380447
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 = 200 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3200 nM
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 8000 nM
   TI
   LI
   LO
   TS