seltorexant   Click here for help

GtoPdb Ligand ID: 9308

Synonyms: JNJ-42847922 | JNJ-922 | JNJ42847922 | MIN-202
Compound class: Synthetic organic
Comment: Seltorexant (JNJ-42847922) is an investigational, selective OX2 receptor antagonist (2-SORA) [1]. It is one of the compounds claimed in patent WO2011050198, where it is Example 107 [2]. This compound is being developed jointly by Minerva Neurosciences and Janssen Pharmaceuticals for the treatment of major depression disorder and insomnia.
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
Physico-chemical Properties
Click here for help

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.

✖
Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 79.52
Molecular weight 407.19
XLogP 3.49
No. Lipinski's rules broken 0
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 Cc1cc(C)nc(n1)N1CC2C(C1)CN(C2)C(=O)c1c(F)cccc1n1nccn1
Isomeric SMILES Cc1cc(C)nc(n1)N1CC2C(C1)CN(C2)C(=O)c1c(F)cccc1n1nccn1
InChI InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3
InChI Key SQOCEMCKYDVLMM-UHFFFAOYSA-N
No information available.
Summary of Clinical Use Click here for help
JNJ-42847922 has reached Phase 2 clinical trial in patients with insomnia (without psychiatric disorder- see NCT02464046), and has completed Phase 1 in patients with major depressive disorder (NCT02476058 and NCT02067299).
Clinical Trials
Clinical Trial ID Title Type Source Comment References
NCT02067299 A Study to Investigate the Effect of JNJ-42847922 on Polysomnography Measures in Patients With Major Depressive Disorder With Insomnia Who Are Stably Treated With Antidepressants Phase 1 Interventional Janssen Research & Development, LLC
NCT02464046 Study to Evaluate Efficacy, Safety and Tolerability of JNJ-42847922 in Participants With Insomnia Disorder Without Psychiatric Comorbidity Phase 2 Interventional Janssen Research & Development, LLC
NCT02476058 A Safety, Efficacy and Biomarker Study of JNJ-42847922 in Participants With Major Depressive Disorder Phase 1 Interventional Janssen-Cilag International NV
NCT04533529 A Study of Seltorexant as Adjunctive Therapy to Antidepressants in Adult and Elderly Participants With Major Depressive Disorder With Insomnia Symptoms Who Have Responded Inadequately to Antidepressant and Long-term Safety Extension Treatment With Seltorexant Phase 3 Interventional Janssen Research & Development, LLC