General Information of the Compound
Compound ID
CP0146371
Compound Name
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
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Structure
Formula
C26H37F2N3O3
Molecular Weight
477.596
Canonical SMILES
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cc(CC(C)(C)C)no1
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InChI
InChI=1S/C26H37F2N3O3/c1-17(32)30-22(12-18-10-19(27)13-20(28)11-18)23(33)16-29-26(8-6-5-7-9-26)24-14-21(31-34-24)15-25(2,3)4/h10-11,13-14,22-23,29,33H,5-9,12,15-16H2,1-4H3,(H,30,32)/t22-,23+/m0/s1
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InChIKey
DDSJVMZLEUXJNA-XZOQPEGZSA-N
Physicochemical Property
logP
4.3987
Rotatable Bonds
9
Heavy Atom Count
34
Polar Areas
87.39
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
34

"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: 49800161
SID: 103771928
ChEMBL ID
CHEMBL1258687
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 = 88 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 139 nM