CDRI-97/78

Ligand id: 10399

Name: CDRI-97/78

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 100.52
Molecular weight 500.24
XLogP 5.11
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name
4-[2-methyl-2-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]propoxy]-4-oxobutanoic acid
Comments
CDRI-97/78 is a novel trioxane peroxide with promising antimalarial activity [2]. It is a simplified analogue of artemisinin and retains the crucial endoperoxide bridge.
Database Links
CAS Registry No. 372960-05-9 (source: Scifinder)
PubChem CID 9870599
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