General Information of the Compound
Compound ID
CP0489512
Compound Name
N-[(2S,3R)-4-[[1-[3-[(E)-but-2-en-2-yl]phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
    Show/Hide
Structure
Formula
C28H36F2N2O2
Molecular Weight
470.604
Canonical SMILES
C\C=C(/C)c1cccc(c1)C1(CCCCC1)NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
    Show/Hide
InChI
InChI=1S/C28H36F2N2O2/c1-4-19(2)22-9-8-10-23(16-22)28(11-6-5-7-12-28)31-18-27(34)26(32-20(3)33)15-21-13-24(29)17-25(30)14-21/h4,8-10,13-14,16-17,26-27,31,34H,5-7,11-12,15,18H2,1-3H3,(H,32,33)/b19-4+/t26-,27+/m0/s1
    Show/Hide
InChIKey
JGGAGJGEZQIQKI-OURLZKMLSA-N
Physicochemical Property
logP
5.2453
Rotatable Bonds
9
Heavy Atom Count
34
Polar Areas
61.36
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
34

"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: 49862037
ChEMBL ID
CHEMBL1208871
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
ED50 = 120 nM
   TI
   LI
   LO
   TS