DSM265   Click here for help

GtoPdb Ligand ID: 9644

PDB Ligand Antimalarial Ligand
Compound class: Synthetic organic
Comment: DSM265 is an optimised candidate and clinical lead from the triazolopyrimidine structural class and represents a new class of antimalarial drug [1].

The Malaria tab on this ligand page provides additional curator comments of relevance to the Guide to MALARIA PHARMACOLOGY.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 55.11
Molecular weight 415.07
XLogP 4.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1cc(Nc2ccc(cc2)S(F)(F)(F)(F)F)n2c(n1)nc(n2)C(F)(F)C
Isomeric SMILES Cc1cc(Nc2ccc(cc2)S(F)(F)(F)(F)F)n2c(n1)nc(n2)C(F)(F)C
InChI InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3
InChI Key OIZSVTOIBNSVOS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Database Links Click here for help
ChEMBL Ligand CHEMBL1956285
GtoPdb PubChem SID 340590274
PubChem CID 51347395
RCSB PDB Ligand D65
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