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 [4].

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 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
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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)
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
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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
UniChem Compound Search for chemical match using the InChIKey RTJQABCNNLMCJF-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey RTJQABCNNLMCJF-UHFFFAOYSA-N