NPC1161B   

GtoPdb Ligand ID: 10393

Synonyms: NPC-1161B
Compound class: Synthetic organic
Comment: NPC1161B is a next-generation lead compound for the 8-aminoquinoline class of antimalarial compounds. It is the (-)-enantiomer of NPC1161C [1].

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 2
Rotatable bonds 8
Topological polar surface area 69.4
Molecular weight 433.13
XLogP 4.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NCCCC(Nc1cc(OC)c(c2c1nccc2C)Oc1ccc(c(c1)Cl)Cl)C
Isomeric SMILES NCCC[C@H](Nc1cc(OC)c(c2c1nccc2C)Oc1ccc(c(c1)Cl)Cl)C
InChI InChI=1S/C22H25Cl2N3O2/c1-13-8-10-26-21-18(27-14(2)5-4-9-25)12-19(28-3)22(20(13)21)29-15-6-7-16(23)17(24)11-15/h6-8,10-12,14,27H,4-5,9,25H2,1-3H3/t14-/m1/s1
InChI Key UEFVAUCKVCFRDW-CQSZACIVSA-N
NPC1161B has been tagged as relevant to malaria pharmacology and is awaiting detailed curation for the Guide to MALARIA PHARMACOLOGY.