PA21A092   Click here for help

GtoPdb Ligand ID: 10415

Synonyms: PA92
Antimalarial Ligand
Compound class: Synthetic organic
Comment: PA21A092 is a preclinical candidate for the pyrazoleamides, a novel class of antimalarial compounds [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 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 64.74
Molecular weight 439.16
XLogP 5.03
No. Lipinski's rules broken 1
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Canonical SMILES O=C(Nc1n(C)nc(c1c1ccc(cc1F)Cl)C)Cn1c(nc2c1cccc2)C(C)C
Isomeric SMILES O=C(Nc1n(C)nc(c1c1ccc(cc1F)Cl)C)Cn1c(nc2c1cccc2)C(C)C
InChI InChI=1S/C23H23ClFN5O/c1-13(2)22-26-18-7-5-6-8-19(18)30(22)12-20(31)27-23-21(14(3)28-29(23)4)16-10-9-15(24)11-17(16)25/h5-11,13H,12H2,1-4H3,(H,27,31)
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Molecular structure representations generated using Open Babel