General Information of the Compound
Compound ID
CP0302925
Compound Name
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-[methyl(methylsulfonyl)amino]benzamide
    Show/Hide
Structure
Formula
C30H36F2N4O6S
Molecular Weight
618.703
Canonical SMILES
CO\N=C(/C)c1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(OC)c1)N(C)S(C)(=O)=O
    Show/Hide
InChI
InChI=1S/C30H36F2N4O6S/c1-19(35-42-4)22-13-23(15-26(14-22)36(2)43(5,39)40)30(38)34-28(12-21-9-24(31)16-25(32)10-21)29(37)18-33-17-20-7-6-8-27(11-20)41-3/h6-11,13-16,28-29,33,37H,12,17-18H2,1-5H3,(H,34,38)/b35-19+/t28-,29+/m0/s1
    Show/Hide
InChIKey
PQYLHOJNCXAHKK-VLCLIKAESA-N
Physicochemical Property
logP
3.2314
Rotatable Bonds
14
Heavy Atom Count
43
Polar Areas
129.56
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 45272383
ChEMBL ID
CHEMBL553612
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 = 52 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 60 nM