General Information of the Compound
Compound ID
CP0344679
Compound Name
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(oxolan-3-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide
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Structure
Formula
C28H36F2N2O3
Molecular Weight
486.603
Canonical SMILES
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)C1CCOC1
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InChI
InChI=1S/C28H36F2N2O3/c1-19(33)32-26(14-20-12-24(29)16-25(30)13-20)27(34)17-31-28(9-3-2-4-10-28)23-7-5-6-21(15-23)22-8-11-35-18-22/h5-7,12-13,15-16,22,26-27,31,34H,2-4,8-11,14,17-18H2,1H3,(H,32,33)/t22?,26-,27+/m0/s1
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InChIKey
MERCNGFJQWZGEA-NYRYZVAPSA-N
Physicochemical Property
logP
4.326
Rotatable Bonds
9
Heavy Atom Count
35
Polar Areas
70.59
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
35

"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: 46927945
SID: 99433735
ChEMBL ID
CHEMBL1209106
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
ED50 = 7.1 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 88 nM