General Information of the Compound
Compound ID
CP0432082
Compound Name
2-[(4-chlorophenyl)methoxy]-3-(4-methylpiperazin-1-yl)quinoxaline
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Structure
Formula
C20H21ClN4O
Molecular Weight
368.868
Canonical SMILES
CN1CCN(CC1)c1nc2ccccc2nc1OCc1ccc(Cl)cc1
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InChI
InChI=1S/C20H21ClN4O/c1-24-10-12-25(13-11-24)19-20(23-18-5-3-2-4-17(18)22-19)26-14-15-6-8-16(21)9-7-15/h2-9H,10-14H2,1H3
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InChIKey
AGPIKWIOEVLNPA-UHFFFAOYSA-N
Physicochemical Property
logP
3.614
Rotatable Bonds
4
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: 24854704
SID: 50083973
ChEMBL ID
CHEMBL260456
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 = 2290.87 nM
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