tebuquine   Click here for help

GtoPdb Ligand ID: 10392

Synonyms: WR 228,258
Antimalarial Ligand
Compound class: Synthetic organic
Comment: Tebuquine is a 4-aminoquinoline antimalarial compound.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 57.18
Molecular weight 465.14
XLogP 7.36
No. Lipinski's rules broken 1
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Canonical SMILES Clc1ccc(cc1)c1cc(cc(c1O)CNC(C)(C)C)Nc1ccnc2c1ccc(c2)Cl
Isomeric SMILES Clc1ccc(cc1)c1cc(cc(c1O)CNC(C)(C)C)Nc1ccnc2c1ccc(c2)Cl
InChI InChI=1S/C26H25Cl2N3O/c1-26(2,3)30-15-17-12-20(14-22(25(17)32)16-4-6-18(27)7-5-16)31-23-10-11-29-24-13-19(28)8-9-21(23)24/h4-14,30,32H,15H2,1-3H3,(H,29,31)
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
5325 tebuquine
Synonyms Click here for help
WR 228,258
Database Links Click here for help
CAS Registry No. 74129-03-6 (source: Scifinder)
ChEMBL Ligand CHEMBL339049
GtoPdb PubChem SID 384403671
PubChem CID 71991
Search Google for chemical match using the InChIKey BCHMRNALCJISMZ-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey BCHMRNALCJISMZ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey BCHMRNALCJISMZ-UHFFFAOYSA-N