General Information of the Compound
Compound ID
CP0323732
Compound Name
(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanamide
    Show/Hide
Structure
Formula
C34H41F2N3O5
Molecular Weight
609.714
Canonical SMILES
COC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
    Show/Hide
InChI
InChI=1S/C34H41F2N3O5/c1-43-22-26-13-14-39(34(26)42)31(12-11-23-7-4-3-5-8-23)33(41)38-30(18-25-15-27(35)19-28(36)16-25)32(40)21-37-20-24-9-6-10-29(17-24)44-2/h3-10,15-17,19,26,30-32,37,40H,11-14,18,20-22H2,1-2H3,(H,38,41)/t26-,30+,31+,32-/m1/s1
    Show/Hide
InChIKey
LVFMRCNROUBZAJ-SSHYCOHZSA-N
Physicochemical Property
logP
3.6477
Rotatable Bonds
16
Heavy Atom Count
44
Polar Areas
100.13
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
44

"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: 57403386
ChEMBL ID
CHEMBL1915977
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 = 210 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 32 nM