General Information of the Compound
Compound ID
CP0239771
Compound Name
(4S)-2'-methoxy-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
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Structure
Formula
C20H16N4O3
Molecular Weight
360.373
Canonical SMILES
COc1ccc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1
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InChI
InChI=1S/C20H16N4O3/c1-25-14-3-5-18-16(7-14)20(10-26-19(21)24-20)15-6-12(2-4-17(15)27-18)13-8-22-11-23-9-13/h2-9,11H,10H2,1H3,(H2,21,24)/t20-/m0/s1
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InChIKey
QZGOMZOGZCMFCJ-FQEVSTJZSA-N
Physicochemical Property
logP
2.8464
Rotatable Bonds
2
Heavy Atom Count
27
Polar Areas
91.85
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 45256104
SID: 92725482
ChEMBL ID
CHEMBL2177340
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 = 534 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 107 nM