compound 24 [PMID: 32959656]   Click here for help

GtoPdb Ligand ID: 11319

Antimalarial Ligand
Compound class: Synthetic organic
Comment: Compound 24 is the lead identified in a medicinal chemistry study of the 6-Chloro-2-arylvinylquinolines, a noval class of small molecules with promising antimalarial activity [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 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 28.16
Molecular weight 419.14
XLogP 5.47
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CN(CCNc1cc(/C=C/c2ccc(cc2)C(F)(F)F)nc2c1cc(Cl)cc2)C
Isomeric SMILES CN(CCNc1cc(/C=C/c2ccc(cc2)C(F)(F)F)nc2c1cc(Cl)cc2)C
InChI InChI=1S/C22H21ClF3N3/c1-29(2)12-11-27-21-14-18(28-20-10-8-17(23)13-19(20)21)9-5-15-3-6-16(7-4-15)22(24,25)26/h3-10,13-14H,11-12H2,1-2H3,(H,27,28)/b9-5+
InChI Key AOIUKRJIEYZLAU-WEVVVXLNSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
(E)-N1-(6-Chloro-2-(4-(trifluoromethyl)styryl)quinolin-4-yl)-N2,N2-dimethylethane-1,2-diamine
Database Links Click here for help
GtoPdb PubChem SID 434321754
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