General Information of the Compound
Compound ID
CP0705356
Compound Name
(S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-(5-((3-methyloxetan-3-yl)ethynyl)pyridin-3-yl)-5'H-spiro[chromeno[2,3-c]pyridine-5,4'-oxazol]-2'-amine
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Structure
Formula
C30H26N4O4
Molecular Weight
506.562
Canonical SMILES
CC1(C#Cc2cncc(-c3ccc4c(c3)[C@@]3(COC(N)=N3)c3cc(C5=CCOCC5)ncc3O4)c2)COC1
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InChI
InChI=1S/C30H26N4O4/c1-29(16-36-17-29)7-4-19-10-22(14-32-13-19)21-2-3-26-23(11-21)30(18-37-28(31)34-30)24-12-25(33-15-27(24)38-26)20-5-8-35-9-6-20/h2-3,5,10-15H,6,8-9,16-18H2,1H3,(H2,31,34)/t30-/m0/s1
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InChIKey
XHUYEPYYGCRCQO-PMERELPUSA-N
Physicochemical Property
logP
4.0295
Rotatable Bonds
2
Heavy Atom Count
38
Polar Areas
101.08
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
38

"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: 145980078
ChEMBL ID
CHEMBL4279496
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 = 100 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 5.5 nM