General Information of the Compound
Compound ID
CP0387371
Compound Name
2-(2-piperidin-1-ylethoxy)-4-[2-(piperidin-1-ylmethyl)phenyl]-N-(3-piperidin-1-ylpropyl)aniline
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Structure
Formula
C33H50N4O
Molecular Weight
518.79
Canonical SMILES
C(CNc1ccc(cc1OCCN1CCCCC1)-c1ccccc1CN1CCCCC1)CN1CCCCC1
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InChI
InChI=1S/C33H50N4O/c1-6-18-35(19-7-1)24-12-17-34-32-16-15-29(27-33(32)38-26-25-36-20-8-2-9-21-36)31-14-5-4-13-30(31)28-37-22-10-3-11-23-37/h4-5,13-16,27,34H,1-3,6-12,17-26,28H2
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InChIKey
MDRFJUZMMFKJPQ-UHFFFAOYSA-N
Physicochemical Property
logP
6.4921
Rotatable Bonds
12
Heavy Atom Count
38
Polar Areas
30.98
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
38

"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: 145980947
ChEMBL ID
CHEMBL4278741
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
CL000004 SH-SY5Y Homo sapiens (Human)  2
1
IC50 = 2600 nM
   TI
   LI
   LO
   TS
2
IC50 = 4100 nM
   TI
   LI
   LO
   TS