Seltorexant

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Seltorexant
Accession Number
DB14961
Description

Seltorexant is under investigation in clinical trial NCT03494907 (A Study to Evaluate the Effects of Single-dose Seltorexant on Electrocardiogram Intervals in Healthy Adult Participants).

Type
Small Molecule
Groups
Investigational
Structure
Thumb
Weight
Average: 407.453
Monoisotopic: 407.186986519
Chemical Formula
C21H22FN7O
Synonyms
  • JNJ-42847922

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half-life
Not Available
Clearance
Not Available
Adverse Effects
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Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Products

Categories

Drug Categories
Not Available
Classification
Not classified

Chemical Identifiers

UNII
AIS8N3O50B
CAS number
1452539-75-1
InChI Key
SQOCEMCKYDVLMM-IYBDPMFKSA-N
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/t15-,16+
IUPAC Name
2-[(3aR,6aS)-5-[2-fluoro-6-(2H-1,2,3-triazol-2-yl)benzoyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl]-4,6-dimethylpyrimidine
SMILES
CC1=CC(C)=NC(=N1)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)C1=C(F)C=CC=C1N1N=CC=N1

References

General References
Not Available
ChemSpider
34989176
BindingDB
50092814
ChEMBL
CHEMBL3586436
Wikipedia
Seltorexant

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentInsomnia1
2CompletedTreatmentInsomnia Disorders1
2CompletedTreatmentMajor Depressive Disorder (MDD)2
1CompletedOtherHealthy Volunteers3
1CompletedTreatmentHealthy Volunteers8
1CompletedTreatmentMajor Depressive Disorder (MDD)3
1CompletedTreatmentObstructive Sleep Apnea (OSA)1
1RecruitingOtherMajor Depressive Disorder (MDD)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.303 mg/mLALOGPS
logP2.32ALOGPS
logP1.14ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)4.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.04 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity122.66 m3·mol-1ChemAxon
Polarizability40.76 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Drug created on May 20, 2019 08:38 / Updated on June 12, 2020 10:53

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