General Information of the Compound
Compound ID
CP0532791
Compound Name
1-[4-[3-(4-pyrazin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone
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Structure
Formula
C19H24N4O2
Molecular Weight
340.427
Canonical SMILES
CC(=O)c1ccc(OCCCN2CCN(CC2)c2cnccn2)cc1
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InChI
InChI=1S/C19H24N4O2/c1-16(24)17-3-5-18(6-4-17)25-14-2-9-22-10-12-23(13-11-22)19-15-20-7-8-21-19/h3-8,15H,2,9-14H2,1H3
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InChIKey
DKHFFBAJVPYYIH-UHFFFAOYSA-N
Physicochemical Property
logP
2.2703
Rotatable Bonds
7
Heavy Atom Count
25
Polar Areas
58.56
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
25

"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: 155565090
ChEMBL ID
CHEMBL4578432
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 = 2453 nM
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