General Information of the Compound
Compound ID
CP0493211
Compound Name
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide
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Structure
Formula
C28H36F2N4O3
Molecular Weight
514.617
Canonical SMILES
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)N1CCCNC1=O
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InChI
InChI=1S/C28H36F2N4O3/c1-19(35)33-25(15-20-13-22(29)17-23(30)14-20)26(36)18-32-28(9-3-2-4-10-28)21-7-5-8-24(16-21)34-12-6-11-31-27(34)37/h5,7-8,13-14,16-17,25-26,32,36H,2-4,6,9-12,15,18H2,1H3,(H,31,37)(H,33,35)/t25-,26+/m0/s1
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InChIKey
ZKBURWOWKRJMHV-IZZNHLLZSA-N
Physicochemical Property
logP
3.7418
Rotatable Bonds
9
Heavy Atom Count
37
Polar Areas
93.7
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
37

"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: 49862343
ChEMBL ID
CHEMBL1209284
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 = 76 nM
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