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abdenoflast   Click here for help

GtoPdb Ligand ID: 14416

Synonyms: compound 13 [WO2021188450]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: The chemical structure for this compound was obtained from WHO INN proposed list 134 (Feb 2026), in which it is described as a NOD-like receptor pyrin domain-containing 3 (NLRP3) inflammasome inhibitor with potential as a non-steroidal anti-inflammatory agent. It is one of the structures claimed in Zomagen Biosciences' (now part of Eli Lilly via a previous Ventyx Biosciences merger) patent WO2021188450 [1]. Evidence suggests that abdenoflast is likely the INN for the peripherally restricted NLRP3 inhibitor VTX2735 [2].
2D Structure
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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.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 96.12
Molecular weight 441.55
XLogP 1.97
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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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.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES C1CC2=C(C1)C(=C3CCCC3=C2)NC(=O)NS(=O)(=O)C4=CC5=C(C6CCN(CC6)C5)O4
Isomeric SMILES O=C(NC=1C2=C(C=C3C1CCC3)CCC2)NS(=O)(=O)C=4OC5=C(C4)CN6CCC5CC6
InChI InChI=1S/C23H27N3O4S/c27-23(24-21-18-5-1-3-15(18)11-16-4-2-6-19(16)21)25-31(28,29)20-12-17-13-26-9-7-14(8-10-26)22(17)30-20/h11-12,14H,1-10,13H2,(H2,24,25,27)
InChI Key LQKIQSJLXCYGOX-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
13981 abdenoflast
Synonyms Click here for help
compound 13 [WO2021188450]
Database Links Click here for help
BindingDB Ligand 50634195
ChEMBL Ligand CHEMBL5419019
PubChem CID 156857536
Search Google for chemical match using the InChIKey LQKIQSJLXCYGOX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone LQKIQSJLXCYGOX
Search PubMed clinical trials abdenoflast
Search PubMed titles abdenoflast
Search PubMed titles/abstracts abdenoflast
UniChem Compound Search for chemical match using the InChIKey LQKIQSJLXCYGOX-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey LQKIQSJLXCYGOX-UHFFFAOYSA-N