methnaridine   Click here for help

GtoPdb Ligand ID: 11318

Antimalarial Ligand
Compound class: Synthetic organic
Comment: Methnaridine is a novel benzonaphthyridine antimalarial compound, identified from a structural optimization study of pyronaridine [1].

The Malaria tab on this ligand page provides additional curator comments of relevance to the Guide to MALARIA PHARMACOLOGY.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 73.75
Molecular weight 465.19
XLogP 3.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc2c(n1)c(Nc1cc(CN(C)C)c(c(c1)CN(C)C)O)c1c(n2)cc(cc1)Cl
Isomeric SMILES COc1ccc2c(n1)c(Nc1cc(CN(C)C)c(c(c1)CN(C)C)O)c1c(n2)cc(cc1)Cl
InChI InChI=1S/C25H28ClN5O2/c1-30(2)13-15-10-18(11-16(25(15)32)14-31(3)4)27-23-19-7-6-17(26)12-21(19)28-20-8-9-22(33-5)29-24(20)23/h6-12,32H,13-14H2,1-5H3,(H,27,28)
InChI Key CYNAGHGKNNKEIO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
Database Links Click here for help
GtoPdb PubChem SID 434321753
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