General Information of the Compound
Compound ID
CP0561115
Compound Name
1-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]propan-1-one
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Structure
Formula
C21H28N4O2
Molecular Weight
368.481
Canonical SMILES
CCC(=O)c1ccc(OCCCCN2CCN(CC2)c2ncccn2)cc1
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InChI
InChI=1S/C21H28N4O2/c1-2-20(26)18-6-8-19(9-7-18)27-17-4-3-12-24-13-15-25(16-14-24)21-22-10-5-11-23-21/h5-11H,2-4,12-17H2,1H3
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InChIKey
GRORIHIUKBVNJW-UHFFFAOYSA-N
Physicochemical Property
logP
3.0505
Rotatable Bonds
9
Heavy Atom Count
27
Polar Areas
58.56
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 155522294
ChEMBL ID
CHEMBL4451316
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 4040 nM
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