MMV688533   Click here for help

GtoPdb Ligand ID: 11704

Synonyms: MMV533 | SAR121 | SAR441121
Antimalarial Ligand
Compound class: Synthetic organic
Comment: MMV688533 is the optimized lead from the acylguanidine series of antimalarial compounds [1]. The compound has progressed to clinical evaluation and was awarded MMV Project of the Year (2017).

The Malaria tab on this ligand page provides additional curator comments of relevance to the Guide to MALARIA PHARMACOLOGY.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 8
Topological polar surface area 120.96
Molecular weight 519.11
XLogP 6.04
No. Lipinski's rules broken 1
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Canonical SMILES NC(=N)NC(=O)c1cc(C#Cc2ccc(c(c2)C(=O)Nc2ccccn2)C(F)(F)F)cc(c1)C(F)(F)F
Isomeric SMILES NC(=N)NC(=O)c1cc(C#Cc2ccc(c(c2)C(=O)Nc2ccccn2)C(F)(F)F)cc(c1)C(F)(F)F
InChI InChI=1S/C24H15F6N5O2/c25-23(26,27)16-10-14(9-15(12-16)20(36)35-22(31)32)5-4-13-6-7-18(24(28,29)30)17(11-13)21(37)34-19-3-1-2-8-33-19/h1-3,6-12H,(H,33,34,37)(H4,31,32,35,36)
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
Synonyms Click here for help
MMV533 | SAR121 | SAR441121
Database Links Click here for help
GtoPdb PubChem SID 442878730
PubChem CID 137380252
Search Google for chemical match using the InChIKey GGTONGQHYUQSBR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GGTONGQHYUQSBR
UniChem Compound Search for chemical match using the InChIKey GGTONGQHYUQSBR-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey GGTONGQHYUQSBR-UHFFFAOYSA-N