General Information of the Compound
Compound ID
CP0175874
Compound Name
2'-methoxy-7'-phenylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
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Structure
Formula
C22H18N2O3
Molecular Weight
358.397
Canonical SMILES
COc1ccc2Oc3ccc(cc3C3(COC(N)=N3)c2c1)-c1ccccc1
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InChI
InChI=1S/C22H18N2O3/c1-25-16-8-10-20-18(12-16)22(13-26-21(23)24-22)17-11-15(7-9-19(17)27-20)14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H2,23,24)
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InChIKey
GOFHXNZNUWXPRS-UHFFFAOYSA-N
Physicochemical Property
logP
4.0564
Rotatable Bonds
2
Heavy Atom Count
27
Polar Areas
66.07
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 71458988
SID: 163474233
ChEMBL ID
CHEMBL2177320
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 = 2520 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1180 nM