General Information of the Compound
Compound ID
CP0247817
Compound Name
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide
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Structure
Formula
C32H33F2N3O5S
Molecular Weight
609.695
Canonical SMILES
COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(c2)N(c2ccccc2)S(C)(=O)=O)c1
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InChI
InChI=1S/C32H33F2N3O5S/c1-42-29-13-6-8-22(16-29)20-35-21-31(38)30(17-23-14-25(33)19-26(34)15-23)36-32(39)24-9-7-12-28(18-24)37(43(2,40)41)27-10-4-3-5-11-27/h3-16,18-19,30-31,35,38H,17,20-21H2,1-2H3,(H,36,39)/t30-,31+/m0/s1
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InChIKey
BIJXPMYPYGZKDW-IOWSJCHKSA-N
Physicochemical Property
logP
4.5629
Rotatable Bonds
13
Heavy Atom Count
43
Polar Areas
107.97
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
43

"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: 45268099
ChEMBL ID
CHEMBL539653
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
IC50 = 137 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 11 nM