General Information of the Compound
Compound ID
CP0284921
Compound Name
(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide
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Structure
Formula
C36H43F2N3O3
Molecular Weight
603.754
Canonical SMILES
CCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C1=O
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InChI
InChI=1S/C36H43F2N3O3/c1-2-3-11-26-16-17-41(36(26)44)33(15-14-24-9-5-4-6-10-24)35(43)40-32(20-25-18-29(37)22-30(38)19-25)34(42)31-21-27-12-7-8-13-28(27)23-39-31/h4-10,12-13,18-19,22,26,31-34,39,42H,2-3,11,14-17,20-21,23H2,1H3,(H,40,43)/t26-,31+,32-,33-,34+/m0/s1
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InChIKey
GUUJUIXBOCRPLX-ZKZCUZKLSA-N
Physicochemical Property
logP
5.1076
Rotatable Bonds
13
Heavy Atom Count
44
Polar Areas
81.67
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
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).

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PubChem ID
CID: 24997367
SID: 56339455
ChEMBL ID
CHEMBL1915987
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 = 1400 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1000 nM