KDU691   Click here for help

GtoPdb Ligand ID: 11863

Antimalarial Ligand
Compound class: Synthetic organic
Comment: KDU691 is an inhibitor of P. falciparum phosphatidylinositol 4-kinase beta (PfPI4Kβ) with a novel imidazopyrazine core [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 1
Rotatable bonds 6
Topological polar surface area 79.6
Molecular weight 419.11
XLogP 3.62
No. Lipinski's rules broken 0
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Canonical SMILES CNC(=O)c1ccc(cc1)c1cnc2n1cc(nc2)C(=O)N(c1ccc(cc1)Cl)C
Isomeric SMILES CNC(=O)c1ccc(cc1)c1cnc2n1cc(nc2)C(=O)N(C)c1ccc(cc1)Cl
InChI InChI=1S/C22H18ClN5O2/c1-24-21(29)15-5-3-14(4-6-15)19-11-26-20-12-25-18(13-28(19)20)22(30)27(2)17-9-7-16(23)8-10-17/h3-13H,1-2H3,(H,24,29)
1. Dembele L, Aniweh Y, Diallo N, Sogore F, Sangare CPO, Haidara AS, Traore A, Diakité SAS, Diakite M, Campo B et al.. (2021)
Plasmodium malariae and Plasmodium falciparum comparative susceptibility to antimalarial drugs in Mali.
J Antimicrob Chemother, 76 (8): 2079-2087. [PMID:34021751]
2. McNamara CW, Lee MC, Lim CS, Lim SH, Roland J, Simon O, Yeung BK, Chatterjee AK, McCormack SL, Manary MJ et al.. (2013)
Targeting Plasmodium PI(4)K to eliminate malaria.
Nature, 504 (7479): 248-253. [PMID:24284631]