General Information of the Compound
Compound ID
CP0459935
Compound Name
(4S)-7'-(2-fluoropyridin-3-yl)-3'-(2-methoxy-2-methylpropoxy)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
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Structure
Formula
C24H23FN4O4
Molecular Weight
450.47
Canonical SMILES
COC(C)(C)COc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F
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InChI
InChI=1S/C24H23FN4O4/c1-23(2,30-3)12-31-15-10-18-21(28-11-15)33-19-7-6-14(16-5-4-8-27-20(16)25)9-17(19)24(18)13-32-22(26)29-24/h4-11H,12-13H2,1-3H3,(H2,26,29)/t24-/m0/s1
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InChIKey
GXOBAIFEPOPJJA-DEOSSOPVSA-N
Physicochemical Property
logP
3.7807
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
101.08
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
33

"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: 89512731
ChEMBL ID
CHEMBL3359751
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 = 6.6 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1.8 nM
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 2950 nM
   TI
   LI
   LO
   TS