General Information of the Compound
Compound ID
CP0360719
Compound Name
(2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]nonan-7-yl]propanamide
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Structure
Formula
C33H48N4O3
Molecular Weight
548.772
Canonical SMILES
CCCN1CCC[C@@]11CCN([C@@H](C)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(c2)C(C)C)C1=O
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InChI
InChI=1S/C33H48N4O3/c1-5-17-36-18-10-15-33(36)16-19-37(32(33)40)25(4)31(39)35-29(21-26-11-7-6-8-12-26)30(38)23-34-22-27-13-9-14-28(20-27)24(2)3/h6-9,11-14,20,24-25,29-30,34,38H,5,10,15-19,21-23H2,1-4H3,(H,35,39)/t25-,29-,30+,33-/m0/s1
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InChIKey
MOXAMLWWFJKUEH-XGZLTPBASA-N
Physicochemical Property
logP
3.8534
Rotatable Bonds
13
Heavy Atom Count
40
Polar Areas
84.91
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
40

"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: 66575075
ChEMBL ID
CHEMBL2047887
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 = 10 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 55 nM