ACT-451840

Ligand id: 10022

Name: ACT-451840

Structure and Physico-chemical Properties

2D Structure
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 11.52
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
Synonyms
ACT451840 | Actelion-451840
Comments
ACT-451840 is an investigational, orally active anti-malarial compound [1] with activity against P. falciparum (asexual and sexual stages) and P. vivax (asexual stage) [6]. Chemically it is a piperazine-containing compound.

Potential Target/Mechanism Of Action: ACT-451840 is reported to target the P. falciparum multidrug resistance protein 1 (PfMDR1; Entrez Gene ID: 813045) [3-4,7].
Database Links
CAS Registry No. 1839508-99-4 (source: PubChem)
DrugBank Ligand DB13054
GtoPdb PubChem SID 375973212
PubChem CID 53303762
Search Google for chemical match using the InChIKey BQZUYCCCNXOADJ-TVNMEPFQSA-N
Search Google for chemicals with the same backbone BQZUYCCCNXOADJ
Search UniChem for chemical match using the InChIKey BQZUYCCCNXOADJ-TVNMEPFQSA-N
Search UniChem for chemicals with the same backbone BQZUYCCCNXOADJ