MMV689258   Click here for help

GtoPdb Ligand ID: 11466

Antimalarial Ligand
Compound class: Synthetic organic
Comment: MMV689258 is the lead compound from a new class of pantothenamides that are resistant to inactivation by serum pantetheinases [1].
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 6
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 98.66
Molecular weight 354.2
XLogP 0.94
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES OCC([C@@H](C(=O)NC[C@H](NC(=O)CCc1ccccc1F)C)O)(C)C
Isomeric SMILES OCC([C@@H](C(=O)NC[C@H](NC(=O)CCc1ccccc1F)C)O)(C)C
InChI InChI=1S/C18H27FN2O4/c1-12(10-20-17(25)16(24)18(2,3)11-22)21-15(23)9-8-13-6-4-5-7-14(13)19/h4-7,12,16,22,24H,8-11H2,1-3H3,(H,20,25)(H,21,23)/t12-,16-/m1/s1
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel