General Information of the Compound
Compound ID
CP0122408
Compound Name
1-(2-(4-chlorobenzyloxy)-5-bromobenzyl)-4-ethoxypiperidine
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Structure
Formula
C21H25BrClNO2
Molecular Weight
438.793
Canonical SMILES
CCOC1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
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InChI
InChI=1S/C21H25BrClNO2/c1-2-25-20-9-11-24(12-10-20)14-17-13-18(22)5-8-21(17)26-15-16-3-6-19(23)7-4-16/h3-8,13,20H,2,9-12,14-15H2,1H3
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InChIKey
XNBJPXOJYKURSF-UHFFFAOYSA-N
Physicochemical Property
logP
5.6824
Rotatable Bonds
7
Heavy Atom Count
26
Polar Areas
21.7
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 11166533
SID: 16246072
ChEMBL ID
CHEMBL394115
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: PT00903, C-C chemokine receptor type 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 450 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 449.78 nM