MMV1803022   Click here for help

GtoPdb Ligand ID: 11824

Antimalarial Ligand
Compound class: Synthetic organic
Comment: MMV1803022 is a novel antimalarial compound identified through an Open Source Malaria (OSM) consortium predictive model competition [1].

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 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 81.77
Molecular weight 440.17
XLogP 6.76
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES OC(c1ccc(c(c1)F)F)COc1cncc2n1c(nn2)c1ccc(cc1)OC(C)(C)C
Isomeric SMILES CC(C)(C)Oc1ccc(cc1)c1nnc2cncc(OCC(O)c3cc(F)c(F)cc3)n12
InChI InChI=1S/C23H22F2N4O3/c1-23(2,3)32-16-7-4-14(5-8-16)22-28-27-20-11-26-12-21(29(20)22)31-13-19(30)15-6-9-17(24)18(25)10-15/h4-12,19,30H,13H2,1-3H3
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 458923859
PubChem CID 162366983
Search Google for chemical match using the InChIKey YXNHLRADFLNVIV-UHFFFAOYSA-N
Search Google for chemicals with the same backbone YXNHLRADFLNVIV
UniChem Compound Search for chemical match using the InChIKey YXNHLRADFLNVIV-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey YXNHLRADFLNVIV-UHFFFAOYSA-N