General Information of the Compound
Compound ID
CP0243875
Compound Name
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(5-propan-2-ylthiophen-3-yl)cyclohexyl]amino]butan-2-yl]acetamide
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Structure
Formula
C25H34F2N2O2S
Molecular Weight
464.622
Canonical SMILES
CC(C)c1cc(cs1)C1(CCCCC1)NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
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InChI
InChI=1S/C25H34F2N2O2S/c1-16(2)24-12-19(15-32-24)25(7-5-4-6-8-25)28-14-23(31)22(29-17(3)30)11-18-9-20(26)13-21(27)10-18/h9-10,12-13,15-16,22-23,28,31H,4-8,11,14H2,1-3H3,(H,29,30)/t22-,23+/m0/s1
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InChIKey
VRNWLEQMSWZOOX-XZOQPEGZSA-N
Physicochemical Property
logP
5.007
Rotatable Bonds
9
Heavy Atom Count
32
Polar Areas
61.36
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 52941431
ChEMBL ID
CHEMBL1258352
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 < 80 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 320 nM