OSM-S-38   Click here for help

GtoPdb Ligand ID: 9708

Antimalarial Ligand
Compound class: Synthetic organic
Comment: OSM-S-38 ia an antimalarial lead, developed from a research collaboration employing an open source research mechanism [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 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 71.17
Molecular weight 441.11
XLogP 5.73
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES FC(c1ccc(cc1)n1c(C)cc(c1C)C=C1SC(=NC1=O)Nc1ccccc1)(F)F
Isomeric SMILES FC(c1ccc(cc1)n1c(C)cc(c1C)/C=C/1\SC(=NC1=O)Nc1ccccc1)(F)F
InChI InChI=1S/C23H18F3N3OS/c1-14-12-16(15(2)29(14)19-10-8-17(9-11-19)23(24,25)26)13-20-21(30)28-22(31-20)27-18-6-4-3-5-7-18/h3-13H,1-2H3,(H,27,28,30)/b20-13-
InChI Key YBBWTVGRVHTTDD-MOSHPQCFSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
(5Z)-2-anilino-5-[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1,3-thiazol-4-one
Database Links Click here for help
ChEMBL Ligand CHEMBL2113938
GtoPdb PubChem SID 348353667
PubChem CID 136065646
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