General Information of the Compound
Compound ID
CP0248739
Compound Name
N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
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Structure
Formula
C25H33N3O3
Molecular Weight
423.557
Canonical SMILES
CCc1cnc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@H](Cc3ccccc3)NC(C)=O)c2c1
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InChI
InChI=1S/C25H33N3O3/c1-3-18-12-20-22(14-25(10-7-11-25)31-24(20)27-15-18)26-16-23(30)21(28-17(2)29)13-19-8-5-4-6-9-19/h4-6,8-9,12,15,21-23,26,30H,3,7,10-11,13-14,16H2,1-2H3,(H,28,29)/t21-,22-,23+/m0/s1
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InChIKey
MVNAHFXMFHZPRR-RJGXRXQPSA-N
Physicochemical Property
logP
3.0882
Rotatable Bonds
8
Heavy Atom Count
31
Polar Areas
83.48
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
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: 71457116
ChEMBL ID
CHEMBL2177317
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 = 39 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 91 nM