isuzinaxib   Click here for help

GtoPdb Ligand ID: 11985

Synonyms: APX-115 | APX115 | EWHA-18278 (free base)
Compound class: Synthetic organic
Comment: Isuzinaxib (APX-115) is a first-in-class pan-NADPH oxidase (NOX) inhibitor [1]. We show the chemical structure for the free base, but it is generally delivered as the hydrochloride salt. Isuzinaxib was designed to reduce cellular oxidative stress and tissue injury caused by imbalanced reactive oxygen species (ROS) production in pathological condtions. NADPH oxidases (NOX1-5, DUOX1 and DUOX2) are the major sources of ROS. The effects of pan-NOX inhibition by isuzinaxib can be compared with the effects of the dual NOX1/NOX4 inhibitor setanaxib (GKT137831) [2].

COVID-19: ROS production in response to virus infection are known activators that promote apoptosis, lung injury, and inflammation. Isuzinaxib is being evaluated as a clinical agent that may reduce ROS-induced tissue damage in SARS-CoV-2 infected patients.
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 CDK toolkit. 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 1
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 50.16
Molecular weight 279.14
XLogP 4.35
No. Lipinski's rules broken 0
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.

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Canonical SMILES CCCc1c([nH]n(c1=O)c1ccccn1)c1ccccc1
Isomeric SMILES CCCc1c([nH]n(c1=O)c1ccccn1)c1ccccc1
InChI InChI=1S/C17H17N3O/c1-2-8-14-16(13-9-4-3-5-10-13)19-20(17(14)21)15-11-6-7-12-18-15/h3-7,9-12,19H,2,8H2,1H3
InChI Key GIWZEELPLKPYBA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
11535 isuzinaxib
Synonyms Click here for help
APX-115 | APX115 | EWHA-18278 (free base)
Database Links Click here for help
CAS Registry No. 1270084-92-8 (source: WHO INN record)
ChEMBL Ligand CHEMBL4650894
GtoPdb PubChem SID 464244126
PubChem CID 51036475
Search Google for chemical match using the InChIKey GIWZEELPLKPYBA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GIWZEELPLKPYBA
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UniChem Compound Search for chemical match using the InChIKey GIWZEELPLKPYBA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey GIWZEELPLKPYBA-UHFFFAOYSA-N