ELQ-300   Click here for help

GtoPdb Ligand ID: 10021

Synonyms: ELQ300
Antimalarial Ligand
Compound class: Synthetic organic
Comment: ELQ-300 is a late lead candidate from a novel class of 4(1H)-quinolone-based compounds with potent antimalarial activity [4]. The ELQs (endochin-like quinolones) are structural derivatives of endochin (PubChem CID 100474), which has potent antiplasmodial activity, but is highly metabolically unstable in mammals [1,6].

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 1
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 60.55
Molecular weight 475.08
XLogP 8.16
No. Lipinski's rules broken 1
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Canonical SMILES COc1cc2[nH]c(C)c(c(=O)c2cc1Cl)c1ccc(cc1)Oc1ccc(cc1)OC(F)(F)F
Isomeric SMILES COc1cc2[nH]c(C)c(c(=O)c2cc1Cl)c1ccc(cc1)Oc1ccc(cc1)OC(F)(F)F
InChI InChI=1S/C24H17ClF3NO4/c1-13-22(23(30)18-11-19(25)21(31-2)12-20(18)29-13)14-3-5-15(6-4-14)32-16-7-9-17(10-8-16)33-24(26,27)28/h3-12H,1-2H3,(H,29,30)
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Molecular structure representations generated using Open Babel