General Information of the Compound
Compound ID
CP0237149
Compound Name
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
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Structure
Formula
C23H32F2N4O2
Molecular Weight
434.531
Canonical SMILES
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CC1)c1cnn(CC(C)(C)C)c1
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InChI
InChI=1S/C23H32F2N4O2/c1-15(30)28-20(9-16-7-18(24)10-19(25)8-16)21(31)12-26-23(5-6-23)17-11-27-29(13-17)14-22(2,3)4/h7-8,10-11,13,20-21,26,31H,5-6,9,12,14H2,1-4H3,(H,28,30)/t20-,21+/m0/s1
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InChIKey
VGPRQBUXKLBDJH-LEWJYISDSA-N
Physicochemical Property
logP
2.8944
Rotatable Bonds
9
Heavy Atom Count
31
Polar Areas
79.18
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 52946886
ChEMBL ID
CHEMBL1258002
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)  2
1
ED50 = 54 nM
   TI
   LI
   LO
   TS
2
ED50 = 68 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 346 nM
2 IC50 = 350 nM