AN13762   Click here for help

GtoPdb Ligand ID: 10085

Synonyms: AN762
Antimalarial Ligand
Compound class: Synthetic organic
Comment: AN13762 is a preclinical antimalarial candidate optimized from the benzoxaboroles, a novel class of boron-containing compound [2].

The Malaria tab on this ligand page provides additional curator comments of relevance to the Guide to MALARIA PHARMACOLOGY.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 105.01
Molecular weight 355.13
XLogP 0.36
No. Lipinski's rules broken 0
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Canonical SMILES O=C(c1cnc(cn1)Oc1ccc2c(c1C)B(O)OC2)N1CC(C1)(C)O
Isomeric SMILES O=C(c1cnc(cn1)Oc1ccc2c(c1C)B(O)OC2)N1CC(C1)(C)O
InChI InChI=1S/C17H18BN3O5/c1-10-13(4-3-11-7-25-18(24)15(10)11)26-14-6-19-12(5-20-14)16(22)21-8-17(2,23)9-21/h3-6,23-24H,7-9H2,1-2H3
Guide to Malaria Pharmacology Comments
The benzoxaboroles are a novel class of boron-containing compound that have potent activity against a wide range of infectious pathogens, including the malaria parasite [3]. Further SAR studies have been carried out demonstrating that boron is essential for the antimalarial activity of the benzoxaboroles [4] and leading to the development of AN13762 [2].

Potential Target/Mechanism Of Action: As the precise mechanism of action of AN13762 is not yet known, we do not have a molecular target for this compound. Evidence from genetic and biochemical experiments indicates that the molecular target of AN3661, the initial lead from the benzoxaborole series, is Plasmodium Cleavage and Polyadenylation Specificity Factor Subunit 3 (PfCPSF3) [1].