MMV048   Click here for help

GtoPdb Ligand ID: 9726

Synonyms: MMV390048
Antimalarial Ligand
Compound class: Synthetic organic
Comment: 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.
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 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
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Nc1ncc(cc1c1ccc(nc1)C(F)(F)F)c1ccc(cc1)S(=O)(=O)C
Isomeric SMILES Nc1ncc(cc1c1ccc(nc1)C(F)(F)F)c1ccc(cc1)S(=O)(=O)C
InChI InChI=1S/C18H14F3N3O2S/c1-27(25,26)14-5-2-11(3-6-14)13-8-15(17(22)24-10-13)12-4-7-16(23-9-12)18(19,20)21/h2-10H,1H3,(H2,22,24)
InChI Key RTJQABCNNLMCJF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
5-(4-methylsulfonylphenyl)-3-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-amine
Synonyms Click here for help
MMV390048
Database Links Click here for help
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