General Information of the Compound
Compound ID
CP0520133
Compound Name
(S)-2-Ethyl-4-(S)-hydroxy-5-[(S)-2-((S)-2-hydroxy-3-methyl-butyrylamino)-propionylamino]-6-phenyl-hexanoic acid [(S)-2-methyl-1-((R)-1-phenyl-ethylcarbamoyl)-propyl]-amide
    Show/Hide
Structure
Formula
C35H52N4O6
Molecular Weight
624.823
Canonical SMILES
CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](O)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)c1ccccc1
    Show/Hide
InChI
InChI=1S/C35H52N4O6/c1-8-26(33(43)39-30(21(2)3)34(44)36-23(6)27-17-13-10-14-18-27)20-29(40)28(19-25-15-11-9-12-16-25)38-32(42)24(7)37-35(45)31(41)22(4)5/h9-18,21-24,26,28-31,40-41H,8,19-20H2,1-7H3,(H,36,44)(H,37,45)(H,38,42)(H,39,43)/t23-,24+,26-,28+,29+,30+,31+/m1/s1
    Show/Hide
InChIKey
DUKKUIJHICDQFE-PFQAIIIJSA-N
Physicochemical Property
logP
3.0309
Rotatable Bonds
17
Heavy Atom Count
45
Polar Areas
156.86
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
6
Complexity
45

"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: 44318138
ChEMBL ID
CHEMBL82504
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 = 100 nM
   TI
   LI
   LO
   TS