nemiralisib

Ligand id: 9425

Name: nemiralisib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 76.98
Molecular weight 440.23
XLogP 3.78
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole
International Nonproprietary Names
INN number INN
10314 nemiralisib
Synonyms
compound 2 [PMID: 26301626] | GSK-2269557 | GSK2269557
Database Links
BindingDB Ligand 50004529
CAS Registry No. 1254036-71-9 (source: WHO INN record)
ChEMBL Ligand CHEMBL2216859
PubChem CID 49784002
RCSB PDB Ligand VVX
Search Google for chemical match using the InChIKey MCIDWGZGWVSZMK-UHFFFAOYSA-N
Search Google for chemicals with the same backbone MCIDWGZGWVSZMK
Search PubMed clinical trials nemiralisib
Search PubMed titles nemiralisib
Search PubMed titles/abstracts nemiralisib
Search UniChem for chemical match using the InChIKey MCIDWGZGWVSZMK-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone MCIDWGZGWVSZMK
Comments
Nemiralisib (GSK2269557) is a PI3K inhibitor with selectivity for PI3Kδ over the other related isoforms [1]. The compound is active via inhalation and is being evaluated for its potential in respiratory inflammation. May be administered or used experimentally as the hydrochloride salt (PubChem CID 49784084). In the original study by Down et al. (2015) compound 3 (GSK2292767) was developed as a follow-up compound with reduced hERG activity and minimised systemic exposure [1].