foliglurax   Click here for help

GtoPdb Ligand ID: 9622

Synonyms: PXT-002331 | PXT002331
Compound class: Synthetic organic
Comment: Prexton Therapeutics is developing foliglurax (PXT002331), as an orally active metabotropic glutamate receptor 4 (mGluR4) positive allosteric modulator (PAM), for symptomatic relief in Parkinson's disease, as an alternative to dopamine replacement therapies. Listings on ClinicalTrials.gov associate the research code PXT002331 to the INN foliglurax. To generate the structure we used the IUPAC name submitted to the WHO for the INN foliglurax to generate SMILES using Chemicalize.
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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.

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View interactive charts of activity data across species
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 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 99.33
Molecular weight 421.15
XLogP 4.61
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 ON=c1cc(oc2c1cc(CCCN1CCOCC1)cc2)c1ncc2c(c1)scc2
Isomeric SMILES ON=c1cc(oc2c1cc(CCCN1CCOCC1)cc2)c1ncc2c(c1)scc2
InChI InChI=1S/C23H23N3O3S/c27-25-19-13-22(20-14-23-17(15-24-20)5-11-30-23)29-21-4-3-16(12-18(19)21)2-1-6-26-7-9-28-10-8-26/h3-5,11-15,27H,1-2,6-10H2
InChI Key ZTEDNASHAWNBKQ-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
IUPAC Name Click here for help
N-{6-[3-(morpholin-4-yl)propyl]-2-{thieno[3,2-c]pyridin-6-yl}-4H-chromen-4-ylidene}hydroxylamine
International Nonproprietary Names Click here for help
INN number INN
10686 foliglurax
Synonyms Click here for help
PXT-002331 | PXT002331
Database Links Click here for help
Specialist databases
GPCRdb Ligand foliglurax
Other databases
GtoPdb PubChem SID 340590252
PubChem CID 137222229
Search Google for chemical match using the InChIKey ZTEDNASHAWNBKQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZTEDNASHAWNBKQ
Search PubMed clinical trials foliglurax
Search PubMed titles foliglurax
Search PubMed titles/abstracts foliglurax
UniChem Compound Search for chemical match using the InChIKey ZTEDNASHAWNBKQ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZTEDNASHAWNBKQ-UHFFFAOYSA-N