General Information of the Compound
Compound ID
CP0196136
Compound Name
N-[(2S,3R)-4-[[1-(3-amino-5-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
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Structure
Formula
C28H39F2N3O2
Molecular Weight
487.635
Canonical SMILES
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cc(N)cc(c1)C(C)(C)C
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InChI
InChI=1S/C28H39F2N3O2/c1-18(34)33-25(12-19-10-22(29)16-23(30)11-19)26(35)17-32-28(8-6-5-7-9-28)21-13-20(27(2,3)4)14-24(31)15-21/h10-11,13-16,25-26,32,35H,5-9,12,17,31H2,1-4H3,(H,33,34)/t25-,26+/m0/s1
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InChIKey
SPFHLQQJLDPWEY-IZZNHLLZSA-N
Physicochemical Property
logP
4.7018
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
87.38
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
35

"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: 52946836
ChEMBL ID
CHEMBL1257892
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 = 25 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 318 nM