NAV

Seltorexant

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

Identification

Generic Name
Seltorexant
DrugBank Accession Number
DB14961
Background

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
Similar Structures
Weight
Average: 407.453
Monoisotopic: 407.186986519
Chemical Formula
C21H22FN7O
Synonyms
  • JNJ-42847922
  • Seltorexant
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Pharmacology

Indication

Not Available

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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

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

Categories

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

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
3Active Not RecruitingTreatmentMajor Depressive Disorder (MDD)1
3CompletedTreatmentMajor Depressive Disorder (MDD)1
3TerminatedTreatmentMajor Depressive Disorder (MDD)1
2CompletedTreatmentAlzheimer's Disease (AD)1
2CompletedTreatmentInsomnia1

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
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000900000-243cfa2b638506ee31ff
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0005900000-e9371d394e54057b7bfc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000900000-d74659d0f374a806b934
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ar9-0019300000-91dfeb7dad8e156051a1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kui-0479200000-09905c50811569daf747
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00lr-1119000000-e18294f33d98131befaf
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 14:38 / Updated at February 21, 2021 18:55