DSM421

Ligand id: 10020

Name: DSM421

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 68
Molecular weight 358.1
XLogP 4.43
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name
2-(1,1-difluoroethyl)-5-methyl-N-[6-(trifluoromethyl)pyridin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Comments
DSM421 is triazolopyrimidine-based inhbitor of Plasmodium dihydroorotate dehydrogenase (DHODH) [2]. It was developed as a backup compound to the clinical candidate PfDHODH inhibitor DSM265, and the structure is one of those claimed in patent WO2016151521 [1]. DSM421 retains the efficacy and pharmacokinetic properties of DSM265 that predict utility as single dose treatment or once-weekly chemopreventative. As a further advantage over DSM265, DSM421's physical and chemical properties indicate that it will be easier to formulate.

Potential Target/Mechanism Of Action: DSM421 is a selective inhibitor of malarial DHODH in vitro.
Database Links
GtoPdb PubChem SID 375973210
PubChem CID 122552662
RCSB PDB Ligand 78Z
Search Google for chemical match using the InChIKey HDLFZCDEGAWEFX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HDLFZCDEGAWEFX
Search UniChem for chemical match using the InChIKey HDLFZCDEGAWEFX-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone HDLFZCDEGAWEFX