MMV693183   Click here for help

GtoPdb Ligand ID: 11796

Antimalarial Ligand
Compound class: Synthetic organic
Comment: MMV693183 is an optimized preclinical candidate from the pantothenamide class of antimalarial compounds [2].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 9
Topological polar surface area 98.66
Molecular weight 362.15
XLogP 1.28
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES OCC([C@H](C(=O)NC[C@@H](NC(=O)c1cc(F)c(cc1F)F)C)O)(C)C
Isomeric SMILES OCC([C@H](C(=O)NC[C@@H](NC(=O)c1cc(F)c(cc1F)F)C)O)(C)C
InChI InChI=1S/C16H21F3N2O4/c1-8(6-20-15(25)13(23)16(2,3)7-22)21-14(24)9-4-11(18)12(19)5-10(9)17/h4-5,8,13,22-23H,6-7H2,1-3H3,(H,20,25)(H,21,24)/t8-,13-/m0/s1
1. de Vries LE, Jansen PAM, Barcelo C, Munro J, Verhoef JMJ, Pasaje CFA, Rubiano K, Striepen J, Bolscher JM, Henderson R et al.. (2021)
Preclinical characterization and target validation of the antimalarial pantothenamide MMV693183.
bioRxiv, Preprint. DOI: 10.1101/2021.05.12.443866
2. Schalkwijk J, Hermkens PHH, Dechering KJ, Bonnert RV. (2020)
Pantothenamide analogues.
Patent number: WO2020141155A1. Assignee: Medicines for Malaria Venture (MMV). Priority date: 31/12/2018. Publication date: 09/07/2020.