General Information of the Compound
Compound ID
CP0457720
Compound Name
3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trifluoromethoxy)phenyl]methyl}amino)butan-2-yl]benzamide
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Structure
Formula
C31H36F3N3O6S
Molecular Weight
635.705
Canonical SMILES
CCOc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC(F)(F)F)c1)N1CCCCS1(=O)=O
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InChI
InChI=1S/C31H36F3N3O6S/c1-2-42-27-18-24(17-25(19-27)37-13-6-7-14-44(37,40)41)30(39)36-28(16-22-9-4-3-5-10-22)29(38)21-35-20-23-11-8-12-26(15-23)43-31(32,33)34/h3-5,8-12,15,17-19,28-29,35,38H,2,6-7,13-14,16,20-21H2,1H3,(H,36,39)/t28-,29+/m0/s1
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InChIKey
YEZDYUAEDBVCGS-URLMMPGGSA-N
Physicochemical Property
logP
4.4057
Rotatable Bonds
13
Heavy Atom Count
44
Polar Areas
117.2
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
44

"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: 25190489
ChEMBL ID
CHEMBL409752
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 = 5 nM
   TI
   LI
   LO
   TS
CL000004 SH-SY5Y Homo sapiens (Human)  4
1
IC50 = 18 nM
   TI
   LI
   LO
   TS
2
IC50 = 25 nM
   TI
   LI
   LO
   TS
3
IC50 = 216 nM
   TI
   LI
   LO
   TS
4
IC50 = 711 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 = 760 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 = 6170 nM
   TI
   LI
   LO
   TS