General Information of the Compound
Compound ID
CP0493212
Compound Name
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide
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Structure
Formula
C27H33F2N3O4
Molecular Weight
501.574
Canonical SMILES
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)N1CCOC1=O
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InChI
InChI=1S/C27H33F2N3O4/c1-18(33)31-24(14-19-12-21(28)16-22(29)13-19)25(34)17-30-27(8-3-2-4-9-27)20-6-5-7-23(15-20)32-10-11-36-26(32)35/h5-7,12-13,15-16,24-25,30,34H,2-4,8-11,14,17H2,1H3,(H,31,33)/t24-,25+/m0/s1
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InChIKey
YXVNISVSDYADOS-LOSJGSFVSA-N
Physicochemical Property
logP
3.7787
Rotatable Bonds
9
Heavy Atom Count
36
Polar Areas
90.9
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
36

"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: 49862243
ChEMBL ID
CHEMBL1209165
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 = 170 nM
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