General Information of the Compound
Compound ID
CP0414355
Compound Name
(4aR,10R,10aS)-8-(2-fluoropyridin-3-yl)spiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
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Structure
Formula
C19H18FN3O3
Molecular Weight
355.369
Canonical SMILES
NC1=N[C@]2(CO1)[C@@H]1OCCC[C@H]1Oc1ccc(cc21)-c1cccnc1F
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InChI
InChI=1S/C19H18FN3O3/c20-17-12(3-1-7-22-17)11-5-6-14-13(9-11)19(10-25-18(21)23-19)16-15(26-14)4-2-8-24-16/h1,3,5-7,9,15-16H,2,4,8,10H2,(H2,21,23)/t15-,16-,19+/m1/s1
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InChIKey
QSFQLALULVEZLV-MDZRGWNJSA-N
Physicochemical Property
logP
2.3679
Rotatable Bonds
1
Heavy Atom Count
26
Polar Areas
78.96
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 118722346
ChEMBL ID
CHEMBL3357660
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 = 759 nM
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