AQ-13   

GtoPdb Ligand ID: 10391

Synonyms: Ro 47-0543
Compound class: Synthetic organic
Comment: AQ-13 is a 4-aminoquinoline antimalarial compound related to chloroquine [3,7].

The Malaria tab on this ligand page provides additional curator comments of relevance to the Guide to MALARIA PHARMACOLOGY.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 28.16
Molecular weight 291.15
XLogP 3.45
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCN(CCCNc1ccnc2c1ccc(c2)Cl)CC
Isomeric SMILES CCN(CCCNc1ccnc2c1ccc(c2)Cl)CC
InChI InChI=1S/C16H22ClN3/c1-3-20(4-2)11-5-9-18-15-8-10-19-16-12-13(17)6-7-14(15)16/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,18,19)
InChI Key NCPLTAGJJVCHOW-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name
N'-(7-chloroquinolin-4-yl)-N,N-diethylpropane-1,3-diamine
Synonyms
Ro 47-0543
Database Links
CAS Registry No. 32571-49-6 (source: Scifinder)
ChEMBL Ligand CHEMBL144037
GtoPdb PubChem SID 384403670
PubChem CID 3805581
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