compound 34c [PMID: 24641010]   

GtoPdb Ligand ID: 9647

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.
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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
InChI Key XZORQADPEUSNQJ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name
2-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,4-oxadiazole
Database Links
ChEMBL Ligand CHEMBL3237438
GtoPdb PubChem SID 340590277
PubChem CID 72183475
RCSB PDB Ligand YNE
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