SC83288   Click here for help

GtoPdb Ligand ID: 10175

Antimalarial Ligand
Compound class: Synthetic organic
Comment: SC83288 is an amicarbalide derivative and the clinical development candidate for this novel antimalarial chemotype [2].

The Malaria tab on this ligand page provides additional curator comments of relevance to the Guide to MALARIA PHARMACOLOGY.
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 14
Hydrogen bond donors 5
Rotatable bonds 13
Topological polar surface area 220.85
Molecular weight 629.17
XLogP 1.86
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES COC(=O)N1CCN(CC1)C(=N)c1cccc(c1)NC(=O)Nc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)S(=O)(=O)N
Isomeric SMILES COC(=O)N1CCN(CC1)C(=N)c1cccc(c1)NC(=O)Nc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)S(=O)(=O)N
InChI InChI=1S/C27H31N7O7S2/c1-41-27(36)34-15-13-33(14-16-34)25(28)20-3-2-4-22(17-20)32-26(35)31-21-7-11-24(12-8-21)43(39,40)30-18-19-5-9-23(10-6-19)42(29,37)38/h2-12,17,28,30H,13-16,18H2,1H3,(H2,29,37,38)(H2,31,32,35)
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