GSK369796   Click here for help

GtoPdb Ligand ID: 10411

Synonyms: N-tert-Butyl isoquine
Antimalarial Ligand
Compound class: Synthetic organic
Comment: GSK369796 is a 4-aminoquinoline antimalarial compound that was synthesised using amodiaquine as the template molecule [3].

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 3
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 57.18
Molecular weight 355.15
XLogP 4.79
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES Clc1ccc2c(c1)nccc2Nc1ccc(c(c1)O)CNC(C)(C)C
Isomeric SMILES Clc1ccc2c(c1)nccc2Nc1ccc(c(c1)O)CNC(C)(C)C
InChI InChI=1S/C20H22ClN3O/c1-20(2,3)23-12-13-4-6-15(11-19(13)25)24-17-8-9-22-18-10-14(21)5-7-16(17)18/h4-11,23,25H,12H2,1-3H3,(H,22,24)
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
N-tert-Butyl isoquine
Database Links Click here for help
CAS Registry No. 459133-38-1 (source: Scifinder)
ChEMBL Ligand CHEMBL147806
GtoPdb PubChem SID 385612172
PubChem CID 10316203
Search Google for chemical match using the InChIKey ZVMMVSSEAMUNGI-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZVMMVSSEAMUNGI
UniChem Compound Search for chemical match using the InChIKey ZVMMVSSEAMUNGI-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZVMMVSSEAMUNGI-UHFFFAOYSA-N