MMV024101   Click here for help

GtoPdb Ligand ID: 10017

Synonyms: compound 8 [PMID: 29889526]
Antimalarial Ligand
Compound class: Synthetic organic
Comment: MMV024101 is one of the compounds with antimalarial activity from the Medicines for Malaria Venture (MMV) Pathogen Box.

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 3
Topological polar surface area 135.89
Molecular weight 352.07
XLogP 0.83
No. Lipinski's rules broken 0
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Canonical SMILES NS(=O)(=O)c1cncc(c1)c1ccc2c(n1)c(ccn2)c1c[nH]nc1
Isomeric SMILES NS(=O)(=O)c1cncc(c1)c1ccc2c(n1)c(ccn2)c1c[nH]nc1
InChI InChI=1S/C16H12N6O2S/c17-25(23,24)12-5-10(6-18-9-12)14-1-2-15-16(22-14)13(3-4-19-15)11-7-20-21-8-11/h1-9H,(H,20,21)(H2,17,23,24)
1. Kandepedu N, Gonzàlez Cabrera D, Eedubilli S, Taylor D, Brunschwig C, Gibhard L, Njoroge M, Lawrence N, Paquet T, Eyermann CJ et al.. (2018)
Identification, Characterization, and Optimization of 2,8-Disubstituted-1,5-naphthyridines as Novel Plasmodium falciparum Phosphatidylinositol-4-kinase Inhibitors with in Vivo Efficacy in a Humanized Mouse Model of Malaria.
J Med Chem, 61 (13): 5692-5703. [PMID:29889526]