General Information of the Compound
Compound ID
CP0256622
Compound Name
N-[(2S,3R)-4-[[1-(1-tert-butylpyrazol-4-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
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Structure
Formula
C25H36F2N4O2
Molecular Weight
462.585
Canonical SMILES
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cnn(c1)C(C)(C)C
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InChI
InChI=1S/C25H36F2N4O2/c1-17(32)30-22(12-18-10-20(26)13-21(27)11-18)23(33)15-28-25(8-6-5-7-9-25)19-14-29-31(16-19)24(2,3)4/h10-11,13-14,16,22-23,28,33H,5-9,12,15H2,1-4H3,(H,30,32)/t22-,23+/m0/s1
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InChIKey
OBJVREMEVBLLGW-XZOQPEGZSA-N
Physicochemical Property
logP
3.7736
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
79.18
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: 52945191
ChEMBL ID
CHEMBL1258917
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 = 235 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1840 nM