elraglusib   Click here for help

GtoPdb Ligand ID: 11412

Synonyms: 9-ING-41 | compound 26 [PMID: 19338355]
Compound class: Synthetic organic
Comment: This entry was generated using the chemical structure that was submitted to the WHO for INN elraglusib. In that submission it is described as a glycogen synthase kinase inhibitor. The chemical structure also matches that of 9-ING-41 [2] which is a maleimide-based GSK-3 inhibitor [1] and an oncology clinical lead.
Click here for help

Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

✖

View interactive charts of activity data across species
2D Structure
Click here for help

2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

✖
Click here for structure editor
SMILES / InChI / InChIKey
Click here for help

SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

✖
Canonical SMILES Fc1ccc2c(c1)c(co2)C1=C(C(=O)NC1=O)c1cn(c2c1cc1OCOc1c2)C
Isomeric SMILES Fc1ccc2c(c1)c(co2)C1=C(C(=O)NC1=O)c1cn(c2c1cc1OCOc1c2)C
InChI InChI=1S/C22H13FN2O5/c1-25-7-13(11-5-17-18(6-15(11)25)30-9-29-17)19-20(22(27)24-21(19)26)14-8-28-16-3-2-10(23)4-12(14)16/h2-8H,9H2,1H3,(H,24,26,27)
InChI Key FARXPFGGGGLENU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(5-fluoro-1-benzofuran-3-yl)-4-(5-methyl-[1,3]dioxolo[4,5-f]indol-7-yl)pyrrole-2,5-dione
International Nonproprietary Names Click here for help
INN number INN
11553 elraglusib
Synonyms Click here for help
9-ING-41 | compound 26 [PMID: 19338355]
Database Links Click here for help
BindingDB Ligand 50267716
CAS Registry No. 1034895-42-5 (source: WHO INN record)
ChEMBL Ligand CHEMBL483465
GtoPdb PubChem SID 440816781
PubChem CID 44582816
Search Google for chemical match using the InChIKey FARXPFGGGGLENU-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FARXPFGGGGLENU
Search PubMed clinical trials elraglusib
Search PubMed titles elraglusib
Search PubMed titles/abstracts elraglusib
UniChem Compound Search for chemical match using the InChIKey FARXPFGGGGLENU-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey FARXPFGGGGLENU-UHFFFAOYSA-N