General Information of the Compound
Compound ID
CP0373126
Compound Name
2-(4-methylpiperazin-1-yl)-3-(2-phenylethoxy)quinoxaline
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Structure
Formula
C21H24N4O
Molecular Weight
348.45
Canonical SMILES
CN1CCN(CC1)c1nc2ccccc2nc1OCCc1ccccc1
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InChI
InChI=1S/C21H24N4O/c1-24-12-14-25(15-13-24)20-21(23-19-10-6-5-9-18(19)22-20)26-16-11-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3
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InChIKey
PRRKMFNGOXKXSY-UHFFFAOYSA-N
Physicochemical Property
logP
3.0031
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
41.49
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 24854639
SID: 50083900
ChEMBL ID
CHEMBL260458
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: PT01711, Histamine H4 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
Ki = 478.63 nM
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