Ligand id: 10022

Name: ACT-451840

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
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

Molecular properties generated using the CDK

Guide to Malaria Pharmacology Comments
ACT-451840 has activity against P. falciparum (asexual and sexual blood stages) and clinical isolates of P. vivax (asexual blood stage) [7]. The same study used an in vitro parasite reduction ratio (PRR) assay to show that ACT-451840 has a fast parasite killing profile against P. falciparum (log PRR of 4.4) and is similar to that of chloroquine, including no lag phase in the killing curve. The parasite clearance time (PCT) to kill 99.9% of the initial population is 28 hours for ACT-451840 and is comparable to that of artemisinin and chloroquine.
The structure is one of those claimed in patent WO2011083413 [1].

Potential Target/Mechanism Of Action: ACT-451840 is reported to target the P. falciparum multidrug resistance protein 1 (PfMDR1; PF3D7_0523000) [4-5,8].
Target Candidate Profiles
Profile Intended Use Target Stage Comment References
TCP-1 reduce parasite burden asexual blood stages 7
TCP-5 transmission reduction gametocytes 7