General Information of the Compound
Compound ID
CP0503437
Compound Name
N-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]butyl]-1,2,3,4-tetrahydroacridin-9-amine
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Structure
Formula
C31H41N3O
Molecular Weight
471.689
Canonical SMILES
C(CCc1ccc(OCCCN2CCCCC2)cc1)CNc1c2CCCCc2nc2ccccc12
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InChI
InChI=1S/C31H41N3O/c1-8-21-34(22-9-1)23-10-24-35-26-18-16-25(17-19-26)11-6-7-20-32-31-27-12-2-4-14-29(27)33-30-15-5-3-13-28(30)31/h2,4,12,14,16-19H,1,3,5-11,13,15,20-24H2,(H,32,33)
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InChIKey
BLTJGVWWJCNJJL-UHFFFAOYSA-N
Physicochemical Property
logP
6.8032
Rotatable Bonds
11
Heavy Atom Count
35
Polar Areas
37.39
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
35

"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: 11048988
SID: 16114659
ChEMBL ID
CHEMBL14868
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: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
Ki = 0.255273 nM
   TI
   LI
   LO
   TS
2
Ki = 1.995 nM
   TI
   LI
   LO
   TS