compound 55 [PMID: 29889526]   Click here for help

GtoPdb Ligand ID: 10016

Antimalarial Ligand
Compound class: Synthetic organic
Comment: Compound 55 is the drug-like lead discovered as a result of a SAR investigation and is a 2,8-Disubstituted-1,5-naphthyridine derivative of MMV024101 [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 6
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 107.21
Molecular weight 430.07
XLogP 3.15
No. Lipinski's rules broken 0
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Canonical SMILES FC(c1nccc(c1)c1ccnc2c1nc(cc2)c1cccc(c1)S(=O)(=O)N)(F)F
Isomeric SMILES FC(c1nccc(c1)c1ccnc2c1nc(cc2)c1cccc(c1)S(=O)(=O)N)(F)F
InChI InChI=1S/C20H13F3N4O2S/c21-20(22,23)18-11-12(6-8-26-18)15-7-9-25-17-5-4-16(27-19(15)17)13-2-1-3-14(10-13)30(24,28)29/h1-11H,(H2,24,28,29)
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Molecular structure representations generated using Open Babel