MMV1803022   Click here for help

GtoPdb Ligand ID: 11824

Antimalarial Ligand
Compound class: Synthetic organic
Comment: MMV1803022 is a novel antimalarial compound identified through an Open Source Malaria (OSM) consortium predictive model competition [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 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 81.77
Molecular weight 440.17
XLogP 6.76
No. Lipinski's rules broken 1
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Canonical SMILES OC(c1ccc(c(c1)F)F)COc1cncc2n1c(nn2)c1ccc(cc1)OC(C)(C)C
Isomeric SMILES CC(C)(C)Oc1ccc(cc1)c1nnc2cncc(OCC(O)c3cc(F)c(F)cc3)n12
InChI InChI=1S/C23H22F2N4O3/c1-23(2,3)32-16-7-4-14(5-8-16)22-28-27-20-11-26-12-21(29(20)22)31-13-19(30)15-6-9-17(24)18(25)10-15/h4-12,19,30H,13H2,1-3H3
1. Tse EG, Aithani L, Anderson M, Cardoso-Silva J, Cincilla G, Conduit GJ, Galushka M, Guan D, Hallyburton I, Irwin BWJ et al.. (2021)
An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials.
J Med Chem, 64 (22): 16450-16463. [PMID:34748707]