M5717

Ligand id: 9737

Name: M5717

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 57.7
Molecular weight 462.24
XLogP 3.43
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Bioactivity Comments
The interaction table below provides data from whole cell assays and gives the antiparasite activitity of M5717 against a number of Plasmodium lifecycle stages. In addition, ex vivo testing of field-isolates from regions with known multidrug-resistance has shown potent asexual blood stage activity for both P. falciparum (median EC50 =0.81nM) and P. vivax (median EC50 =0.51nM) [1].
Whole organism assay data
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MOA/likely target Sp. Assay description Type Action Value Parameter Concentration range (M) Reference
Plasmodium falciparum elongation factor 2 Pf3D7 Parasite growth inhibition assay - - 9.0 pEC50 - 1
pEC50 9.0 (EC50 1x10-9 M) [3H]-hypoxanthine incorporation assay [1]
Lifecycle stages: Plasmodium asexual blood stage (erythrocytic merozoite, trophozoite, erythrocytic schizont)
Plasmodium falciparum elongation factor 2 PfNF54 Parasite gamete formation assay - - 8.7 – 8.9 pEC50 - 1
pEC50 8.9 (EC50 1.2x10-9 M) Female gamete formation [1]
Lifecycle stages: Plasmodium mosquito host stage (gametocyte, gamete, zygote, ookinete, oocyst, sporozoite)
pEC50 8.7 (EC50 1.8x10-9 M) Male gamete formation [1]
Lifecycle stages: Plasmodium mosquito host stage (gametocyte, gamete, zygote, ookinete, oocyst, sporozoite)
Plasmodium falciparum elongation factor 2 Pb Parasite liver stage assay - - 8.8 pEC50 - 1
pEC50 8.8 (EC50 1.65x10-9 M) P. berghei Luciferase liver stage assay [1]
Lifecycle stages: Plasmodium liver stage (sporozoite, hepatic schizont, hepatic merozoite)
Plasmodium falciparum elongation factor 2 PfNF54 Standard membrane feeding assay (SMFA) - - 8.0 – 8.7 pEC50 - 1
pEC50 8.7 (EC50 1.8x10-9 M) Indirect SMFA [1]
Lifecycle stages: Plasmodium mosquito host stage (gametocyte, gamete, zygote, ookinete, oocyst, sporozoite)
pEC50 8.0 (EC50 1x10-8 M) Direct SMFA [1]
Lifecycle stages: Plasmodium mosquito host stage (gametocyte, gamete, zygote, ookinete, oocyst, sporozoite)