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.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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 Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
2-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,4-oxadiazole
Database Links Click here for help
ChEMBL Ligand CHEMBL3237438
GtoPdb PubChem SID 340590277
PubChem CID 72183475
RCSB PDB Ligand YNE
Search Google for chemical match using the InChIKey XZORQADPEUSNQJ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone XZORQADPEUSNQJ
Search UniChem for chemical match using the InChIKey XZORQADPEUSNQJ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone XZORQADPEUSNQJ