General Information of the Compound
Compound ID
CP0220655
Compound Name
(2S)-2-[(3R)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide
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Structure
Formula
C31H40F2N4O5
Molecular Weight
586.68
Canonical SMILES
COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@@](CC3CC3)(NC(C)=O)C2=O)c1
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InChI
InChI=1S/C31H40F2N4O5/c1-19(37-10-9-31(30(37)41,36-20(2)38)16-21-7-8-21)29(40)35-27(14-23-11-24(32)15-25(33)12-23)28(39)18-34-17-22-5-4-6-26(13-22)42-3/h4-6,11-13,15,19,21,27-28,34,39H,7-10,14,16-18H2,1-3H3,(H,35,40)(H,36,38)/t19-,27-,28+,31-/m0/s1
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InChIKey
PZJBTJGORPCYGH-OKDYYHMFSA-N
Physicochemical Property
logP
2.4472
Rotatable Bonds
14
Heavy Atom Count
42
Polar Areas
120
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
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: 57392936
ChEMBL ID
CHEMBL1915979
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 = 27 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 46 nM