compound 34c [PMID: 24641010]   Click here for help

GtoPdb Ligand ID: 9647

PDB Ligand Antimalarial Ligand
Compound class: Synthetic organic
Comment: Compound 34c is from a series of benzo[b]thiophhene inhibitors with antimalarial activity.

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 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 106.24
Molecular weight 423.17
XLogP 4.4
No. Lipinski's rules broken 0
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Canonical SMILES Cn1nc(c(c1C)Cc1nnc(o1)c1sc2c(c1OC1CCNCC1)cccc2)C
Isomeric SMILES Cn1nc(c(c1C)Cc1nnc(o1)c1sc2c(c1OC1CCNCC1)cccc2)C
InChI InChI=1S/C22H25N5O2S/c1-13-17(14(2)27(3)26-13)12-19-24-25-22(29-19)21-20(28-15-8-10-23-11-9-15)16-6-4-5-7-18(16)30-21/h4-7,15,23H,8-12H2,1-3H3
1. Leatherbarrow et al.. (2013)
Novel compounds and their use in therapy.
Patent number: WO2013083991. Assignee: Imperial Innovations. Priority date: 19/08/2017. Publication date: 19/08/2017.
2. Rackham MD, Brannigan JA, Rangachari K, Meister S, Wilkinson AJ, Holder AA, Leatherbarrow RJ, Tate EW. (2014)
Design and synthesis of high affinity inhibitors of Plasmodium falciparum and Plasmodium vivax N-myristoyltransferases directed by ligand efficiency dependent lipophilicity (LELP).
J Med Chem, 57 (6): 2773-88. [PMID:24641010]