General Information of the Compound
Compound ID
CP0052507
Compound Name
(4R)-7'-(2,2-dimethylpropoxy)-3'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
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Structure
Formula
C23H23N5O3
Molecular Weight
417.469
Canonical SMILES
CC(C)(C)COc1ccc2Oc3ncc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1
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InChI
InChI=1S/C23H23N5O3/c1-22(2,3)11-29-16-4-5-19-17(7-16)23(12-30-21(24)28-23)18-6-14(10-27-20(18)31-19)15-8-25-13-26-9-15/h4-10,13H,11-12H2,1-3H3,(H2,24,28)/t23-/m1/s1
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InChIKey
CFGIPEFZRVYXID-HSZRJFAPSA-N
Physicochemical Property
logP
3.6577
Rotatable Bonds
3
Heavy Atom Count
31
Polar Areas
104.74
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
31

"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: 89998216
ChEMBL ID
CHEMBL3359750
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 = 1350 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 248 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 = 3810 nM
   TI
   LI
   LO
   TS