MMV897698   Click here for help

GtoPdb Ligand ID: 11825

Synonyms: compound 6 [PMID: 32678591]
Antimalarial Ligand
Compound class: Synthetic organic
Comment: MMV897698 is an antimalarial compound identified during optimization of Open Source Malaria (OSM) Series 4 [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 0
Rotatable bonds 7
Topological polar surface area 61.54
Molecular weight 382.12
XLogP 6.61
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES FC(Oc1ccc(cc1)c1nnc2n1c(OCCc1ccccc1)cnc2)F
Isomeric SMILES FC(F)Oc1ccc(cc1)c1nnc2cncc(OCCc3ccccc3)n12
InChI InChI=1S/C20H16F2N4O2/c21-20(22)28-16-8-6-15(7-9-16)19-25-24-17-12-23-13-18(26(17)19)27-11-10-14-4-2-1-3-5-14/h1-9,12-13,20H,10-11H2
InChI Key AVBCIJLYABLIRW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
Synonyms Click here for help
compound 6 [PMID: 32678591]
Database Links Click here for help
Search Google for chemical match using the InChIKey AVBCIJLYABLIRW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone AVBCIJLYABLIRW
Search UniChem for chemical match using the InChIKey AVBCIJLYABLIRW-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone AVBCIJLYABLIRW