compound 3a [PMID: 30344903]   Click here for help

GtoPdb Ligand ID: 10320

Synonyms: Lys01
Antimalarial Ligand
Compound class: Synthetic organic
Comment: Compound 3a was developed for use as an antimalarial agent [2] and is also reported to be a potent inhibitor of autophagy [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 53.08
Molecular weight 439.13
XLogP 4.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN(CCNc1ccnc2c1ccc(c2)Cl)CCNc1ccnc2c1ccc(c2)Cl
Isomeric SMILES CN(CCNc1ccnc2c1ccc(c2)Cl)CCNc1ccnc2c1ccc(c2)Cl
InChI InChI=1S/C23H23Cl2N5/c1-30(12-10-28-20-6-8-26-22-14-16(24)2-4-18(20)22)13-11-29-21-7-9-27-23-15-17(25)3-5-19(21)23/h2-9,14-15H,10-13H2,1H3,(H,26,28)(H,27,29)
InChI Key WDGQVCRQXSYPCW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
N-(7-chloroquinolin-4-yl)-N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine
Synonyms Click here for help
Lys01
Database Links Click here for help
GtoPdb PubChem SID 381745001
PubChem CID 70673567
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