General Information of the Compound
Compound ID
CP0186931
Compound Name
2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
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Structure
Formula
C23H19FN2O4
Molecular Weight
406.413
Canonical SMILES
COc1ccc2Oc3ccc(cc3C3(COC(N)=N3)c2c1)-c1cccc(OC)c1F
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InChI
InChI=1S/C23H19FN2O4/c1-27-14-7-9-19-17(11-14)23(12-29-22(25)26-23)16-10-13(6-8-18(16)30-19)15-4-3-5-20(28-2)21(15)24/h3-11H,12H2,1-2H3,(H2,25,26)
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InChIKey
NSIJUJTVSFVOSJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.2041
Rotatable Bonds
3
Heavy Atom Count
30
Polar Areas
75.3
Hydrogen Bond Donor Count
1
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: 67247971
SID: 163474683
ChEMBL ID
CHEMBL2177332
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 = 2230 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 900 nM