compound 11c [PMID: 30613327]   Click here for help

GtoPdb Ligand ID: 11263

PDB Ligand Antimalarial Ligand
Compound class: Synthetic organic
Comment: Compound 11c has been identified as a representative analogue for the 2-pyrazolyl quinolone series of antimalarial compounds [1].

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 69.14
Molecular weight 429.13
XLogP 6.26
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc2c(c1)[nH]c(c(c2=O)C)c1cnn(c1)Cc1ccc(cc1)OC(F)(F)F
Isomeric SMILES COc1ccc2c(c1)[nH]c(c(c2=O)C)c1cnn(c1)Cc1ccc(cc1)OC(F)(F)F
InChI InChI=1S/C22H18F3N3O3/c1-13-20(27-19-9-17(30-2)7-8-18(19)21(13)29)15-10-26-28(12-15)11-14-3-5-16(6-4-14)31-22(23,24)25/h3-10,12H,11H2,1-2H3,(H,27,29)
InChI Key CJKMEXVEIKDLMA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
7-methoxy-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
Database Links Click here for help
GtoPdb PubChem SID 434321698
PubChem CID 67617845
RCSB PDB Ligand FX2
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