Ligand id: 9972

Name: ferroquine

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 28.16
Molecular weight 433.1
XLogP 2.5
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
International Nonproprietary Names
INN number INN
8774 ferroquine
Ferroquine is a 4-aminoquinoline antimalarial compound with a novel ferrocenic group in its side chain. It is in clinical development as a combination therapy and with potential as a single-dose treatment for P. falciparum malaria including resistant strains.
The ferrocenic group causes rendering problems, with different images of the chemical structure found across web resources. We show the structure provided by NIH US National Library of Medicine (InChIKey IRJOHJGUSPNBRI-UHFFFAOYSA-N). PubChem provide a different InChIKey DLYPREQTTOHKSM-UHFFFAOYSA-N with two structural representations PubChem CID 56841801 (link in table below) and PubChem CID 76419023.

Potential Target/Mechanism Of Action: As the precise mechanism of action of ferroquine is not yet known, we do not have a molecular target for this compound. Further information about possible mechanistic insights is provided under the Clinical data tab.
Database Links
CAS Registry No. 185055-67-8 (source: Scifinder)
GtoPdb PubChem SID 374883859
PubChem CID 56841801
Search Google for chemical match using the InChIKey IRJOHJGUSPNBRI-UHFFFAOYSA-N
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Search UniChem for chemical match using the InChIKey IRJOHJGUSPNBRI-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone IRJOHJGUSPNBRI