MMV048

Ligand id: 9726

Name: MMV048

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 94.32
Molecular weight 393.08
XLogP 3.84
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name
5-(4-methylsulfonylphenyl)-3-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-amine
Synonyms
MMV390048
Comments
MMV048 is the optimised lead compound for the 2-aminopyridines, a class of small molecules with promising antimalarial activity [3].

The Malaria tab on this ligand page provides additional curator comments of relevance to the Guide to MALARIA PHARMACOLOGY.
Database Links
CAS Registry No. 1314883-11-8 (source: PubChem)
ChEMBL Ligand CHEMBL2041980
GtoPdb PubChem SID 374883825
PubChem CID 53311393
Search Google for chemical match using the InChIKey RTJQABCNNLMCJF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone RTJQABCNNLMCJF
Search UniChem for chemical match using the InChIKey RTJQABCNNLMCJF-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone RTJQABCNNLMCJF