ACT-451840   Click here for help

GtoPdb Ligand ID: 10022

Synonyms: ACT451840 | Actelion-451840
Antimalarial Ligand
Compound class: Synthetic organic
Comment: ACT-451840 is an investigational antimalarial drug, selected from a new class of compounds identified from a phenotypic screen [2,4]. Chemically it is a piperazine-containing compound.

The Malaria tab on this ligand page provides additional curator comments of relevance to the Guide to MALARIA PHARMACOLOGY.
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 9
Hydrogen bond donors 0
Rotatable bonds 15
Topological polar surface area 91.2
Molecular weight 750.43
XLogP 7.49
No. Lipinski's rules broken 2
Click here for help
Canonical SMILES N#Cc1ccc(cc1)CN1CCN(CC1)C(=O)[C@@H](N(C(=O)/C=C/c1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)N1CCN(CC1)C(=O)C)Cc1ccccc1
Isomeric SMILES N#Cc1ccc(cc1)CN1CCN(CC1)C(=O)[C@@H](N(C(=O)/C=C/c1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)N1CCN(CC1)C(=O)C)Cc1ccccc1
InChI InChI=1S/C47H54N6O3/c1-36(54)50-28-30-51(31-29-50)43-21-16-41(17-22-43)35-53(45(55)23-18-37-14-19-42(20-15-37)47(2,3)4)44(32-38-8-6-5-7-9-38)46(56)52-26-24-49(25-27-52)34-40-12-10-39(33-48)11-13-40/h5-23,44H,24-32,34-35H2,1-4H3/b23-18+/t44-/m0/s1
No information available.
Summary of Clinical Use Click here for help
ACT-451840 has completed Phase 1 clinical trial in healthy subjects with induced blood stage malaria infection (see NCT02223871) [3,6]. A single 500 mg dose of the drug significantly reduced P. falciparum parasitaemia and cure was achieved in 90% of subjects with six once daily doses of 300 mg [6].
Clinical Trials
Clinical Trial ID Title Type Source Comment References
NCT02223871 Effect of ACT-451840 Against Early Plasmodium Falciparum Blood Stage Infection in Healthy Subjects Phase 1 Interventional Idorsia Pharmaceuticals Ltd.
Pharmacokinetics Click here for help
ACT-451840 has a half-life of approximately 34 hours [3].