halofuginone

Ligand id: 10153

Name: halofuginone

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 84.22
Molecular weight 413.01
XLogP 2.81
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name
7-bromo-6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one
International Nonproprietary Names
INN number INN
3676 halofuginone
Comments
Halofuginone is a synthetic derivative of febrifugine, a quinazolinone alkaloid first isolated from the roots of the blue evergreen hydrangea (D. febrifuga) and used as an antimalarial remedy in traditional Chinese medicine.

The Malaria tab on this ligand page provides additional curator comments of relevance to the Guide to MALARIA PHARMACOLOGY.
Database Links
CAS Registry No. 55837-20-2 (source: Scifinder)
ChEMBL Ligand CHEMBL1197091
GtoPdb PubChem SID 381118863
PubChem CID 62894
Search Google for chemical match using the InChIKey LVASCWIMLIKXLA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone LVASCWIMLIKXLA
Search PubMed clinical trials halofuginone
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Search PubMed titles/abstracts halofuginone
Search UniChem for chemical match using the InChIKey LVASCWIMLIKXLA-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone LVASCWIMLIKXLA
SynPHARM 85927 (in complex with Plasmodium falciparum proline--tRNA ligase)