Compound 34c [PMID 24641010]

Ligand id: 9647

Name: Compound 34c [PMID 24641010]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 106.24
Molecular weight 423.17
XLogP 3.89
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

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
Comments
Compound 34c is from a series of benzo[b]thiophhene inhibitors, shown to inhibit N-Myristoyltransferase (NMT) an essential eukaryotic enzyme and an attractive drug target in parasitic infections such as malaria. 34c displays antimalarial activity against the asexual blood stage of P. falciparum and liver stage of P. berghei [2].
The compound is example 118 in [1] that includes assay data for 138 structures.
There is a PDB structure 2YNE of this compound in the P. vivax enzyme.

Potential Target/Mechanism Of Action: 34c is a high affinity inhibitor of both P. falciparum and P. vivax NMT.
Database Links
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