General Information of the Compound
Compound ID
CP0489362
Compound Name
3-(2-cyanophenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)butan-2-yl]benzamide
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Structure
Formula
C34H32F3N3O3
Molecular Weight
587.642
Canonical SMILES
CCOc1cc(cc(c1)-c1ccccc1C#N)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
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InChI
InChI=1S/C34H32F3N3O3/c1-2-43-29-18-26(30-14-7-6-12-25(30)20-38)17-27(19-29)33(42)40-31(16-23-9-4-3-5-10-23)32(41)22-39-21-24-11-8-13-28(15-24)34(35,36)37/h3-15,17-19,31-32,39,41H,2,16,21-22H2,1H3,(H,40,42)/t31-,32+/m0/s1
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InChIKey
BNYUGOVGEXCJEV-AJQTZOPKSA-N
Physicochemical Property
logP
6.13458
Rotatable Bonds
12
Heavy Atom Count
43
Polar Areas
94.38
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
43

"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: 25190484
ChEMBL ID
CHEMBL253866
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 160 nM
   TI
   LI
   LO
   TS
Protein ID: PT01134, Beta-secretase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1050 nM
   TI
   LI
   LO
   TS
Protein ID: PT01625, Cathepsin D
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 2020 nM
   TI
   LI
   LO
   TS