UCT943   Click here for help

GtoPdb Ligand ID: 10093

Antimalarial Ligand
Compound class: Synthetic organic
Comment: UCT943 was identified from a SAR study of the 2-aminopyridines, a class of small molecules with promising antimalarial activity [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 2
Rotatable bonds 5
Topological polar surface area 84.14
Molecular weight 427.16
XLogP 3.36
No. Lipinski's rules broken 0
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Canonical SMILES Nc1ncc(nc1c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(=O)N1CCNCC1
Isomeric SMILES Nc1ncc(nc1c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(=O)N1CCNCC1
InChI InChI=1S/C22H20F3N5O/c23-22(24,25)17-7-5-15(6-8-17)19-20(26)28-13-18(29-19)14-1-3-16(4-2-14)21(31)30-11-9-27-10-12-30/h1-8,13,27H,9-12H2,(H2,26,28)
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Molecular structure representations generated using Open Babel