General Information of the Compound
Compound ID
CP0280059
Compound Name
(4S)-1'-fluoro-7'-(2-fluoropyridin-3-yl)-3'-(2-fluoropyridin-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
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Structure
Formula
C24H14F3N5O2
Molecular Weight
461.403
Canonical SMILES
NC1=N[C@@]2(CO1)c1cc(ccc1Oc1c(F)nc(cc21)-c1ccnc(F)c1)-c1cccnc1F
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InChI
InChI=1S/C24H14F3N5O2/c25-19-9-13(5-7-29-19)17-10-16-20(22(27)31-17)34-18-4-3-12(14-2-1-6-30-21(14)26)8-15(18)24(16)11-33-23(28)32-24/h1-10H,11H2,(H2,28,32)/t24-/m0/s1
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InChIKey
PJZKRIUYQAGJRH-DEOSSOPVSA-N
Physicochemical Property
logP
4.3171
Rotatable Bonds
2
Heavy Atom Count
34
Polar Areas
95.51
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
34

"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: 67387844
ChEMBL ID
CHEMBL3394217
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 = 6.5 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.4 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 > 15000 nM
   TI
   LI
   LO
   TS