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)
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 375973206
PubChem CID 134813901
Search Google for chemical match using the InChIKey UNHBOZVTSNPRRO-UHFFFAOYSA-N
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