General Information of the Compound
Compound ID
CP0473437
Compound Name
(4aS,10R,10aS)-8-(5-chloropyridin-3-yl)-7-fluoro-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
    Show/Hide
Structure
Formula
C20H19ClFN3O3
Molecular Weight
403.841
Canonical SMILES
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(c(F)cc1O2)-c1cncc(Cl)c1
    Show/Hide
InChI
InChI=1S/C20H19ClFN3O3/c1-19-2-3-26-9-17(19)20(10-27-18(23)25-20)14-5-13(15(22)6-16(14)28-19)11-4-12(21)8-24-7-11/h4-8,17H,2-3,9-10H2,1H3,(H2,23,25)/t17-,19-,20-/m0/s1
    Show/Hide
InChIKey
FZVRFUGGFKLGMD-IHPCNDPISA-N
Physicochemical Property
logP
3.2689
Rotatable Bonds
1
Heavy Atom Count
28
Polar Areas
78.96
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
28

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 67970604
ChEMBL ID
CHEMBL3127071
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 60 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 61 nM
   TI
   LI
   LO
   TS