Lys01   Click here for help

GtoPdb Ligand ID: 10320

Synonyms: compound 3a [PMID: 30344903]
Antimalarial Ligand
Compound class: Synthetic organic
Comment: Lys01 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
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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)
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
compound 3a [PMID: 30344903]
Database Links Click here for help
CAS Registry No. 1391426-22-4 (source: Scifinder)
ChEMBL Ligand CHEMBL4282488
GtoPdb PubChem SID 381745001
PubChem CID 70673567
Search Google for chemical match using the InChIKey WDGQVCRQXSYPCW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WDGQVCRQXSYPCW
UniChem Compound Search for chemical match using the InChIKey WDGQVCRQXSYPCW-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey WDGQVCRQXSYPCW-UHFFFAOYSA-N