General Information of the Compound
Compound ID
CP0706733
Compound Name
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methoxybenzylamino)butan-2-yl)-3-(1-(hydroxyimino)ethyl)-5-(N-methylmethylsulfonamido)benzamide
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Structure
Formula
C29H34F2N4O6S
Molecular Weight
604.676
Canonical SMILES
COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\O)cc(N(C)S(C)(=O)=O)c2)c1
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InChI
InChI=1S/C29H34F2N4O6S/c1-18(34-38)21-12-22(14-25(13-21)35(2)42(4,39)40)29(37)33-27(11-20-8-23(30)15-24(31)9-20)28(36)17-32-16-19-6-5-7-26(10-19)41-3/h5-10,12-15,27-28,32,36,38H,11,16-17H2,1-4H3,(H,33,37)/b34-18-/t27-,28+/m0/s1
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InChIKey
GDMSIYPFSHHIGS-UAUVTYKKSA-N
Physicochemical Property
logP
3.0592
Rotatable Bonds
13
Heavy Atom Count
42
Polar Areas
140.56
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
8
Complexity
42

"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: 45271473
ChEMBL ID
CHEMBL540731
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 = 429 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 76 nM