General Information of the Compound
Compound ID
CP0071005
Compound Name
N-[(2S,3R)-4-[[1-(5-tert-butyl-1,3-oxazol-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
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Structure
Formula
C25H35F2N3O3
Molecular Weight
463.569
Canonical SMILES
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1ncc(o1)C(C)(C)C
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InChI
InChI=1S/C25H35F2N3O3/c1-16(31)30-20(12-17-10-18(26)13-19(27)11-17)21(32)14-29-25(8-6-5-7-9-25)23-28-15-22(33-23)24(2,3)4/h10-11,13,15,20-21,29,32H,5-9,12,14H2,1-4H3,(H,30,31)/t20-,21+/m0/s1
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InChIKey
GRQMATBKELVAAS-LEWJYISDSA-N
Physicochemical Property
logP
4.1076
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
87.39
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 52943965
ChEMBL ID
CHEMBL1258802
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 = 760 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1580 nM