compound 3 [PMID: 32258933]   Click here for help

GtoPdb Ligand ID: 11214

Antimalarial Ligand
Compound class: Synthetic organic
Comment: Compound 3 is the lead for a novel series of antimalarial compounds based on a benzimidazole core [1].

The Malaria tab on this ligand page provides additional curator comments of relevance to the Guide to MALARIA PHARMACOLOGY.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 33.09
Molecular weight 326.13
XLogP 4.18
No. Lipinski's rules broken 0
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Canonical SMILES Clc1ccc2c(c1)nc(n2Cc1ccccc1)N1CCNCC1
Isomeric SMILES Clc1ccc2c(c1)nc(n2Cc1ccccc1)N1CCNCC1
InChI InChI=1S/C18H19ClN4/c19-15-6-7-17-16(12-15)21-18(22-10-8-20-9-11-22)23(17)13-14-4-2-1-3-5-14/h1-7,12,20H,8-11,13H2
1. Mueller R, Reddy V, Nchinda AT, Mebrahtu F, Taylor D, Lawrence N, Tanner L, Barnabe M, Eyermann CJ, Zou B et al.. (2020)
Lerisetron Analogues with Antimalarial Properties: Synthesis, Structure-Activity Relationship Studies, and Biological Assessment.
ACS Omega, 5 (12): 6967-6982. [PMID:32258933]