General Information of the Compound
Compound ID
CP0791921
Compound Name
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methoxybenzylamino)butan-2-yl)-3-(1-(hydroxyimino)ethyl)-5-(N-phenylmethylsulfonamido)benzamide
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Structure
Formula
C34H36F2N4O6S
Molecular Weight
666.747
Canonical SMILES
COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\O)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1
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InChI
InChI=1S/C34H36F2N4O6S/c1-22(39-43)25-16-26(18-30(17-25)40(47(3,44)45)29-9-5-4-6-10-29)34(42)38-32(15-24-12-27(35)19-28(36)13-24)33(41)21-37-20-23-8-7-11-31(14-23)46-2/h4-14,16-19,32-33,37,41,43H,15,20-21H2,1-3H3,(H,38,42)/b39-22-/t32-,33+/m0/s1
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InChIKey
MFMXHFAVJGPYPW-OYPBZZBFSA-N
Physicochemical Property
logP
4.7611
Rotatable Bonds
14
Heavy Atom Count
47
Polar Areas
140.56
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
8
Complexity
47

"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: 45271475
ChEMBL ID
CHEMBL553458
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 = 91 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 9 nM