NAV

Setipiprant

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

Identification

Generic Name
Setipiprant
DrugBank Accession Number
DB12562
Background

Setipiprant has been investigated for the treatment of Seasonal Allergic Rhinitis.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 402.425
Monoisotopic: 402.137970643
Chemical Formula
C24H19FN2O3
Synonyms
  • Setipiprant
External IDs
  • ACT-129968
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Naphthalenecarboxylic acids and derivatives
Direct Parent
Naphthalenecarboxamides
Alternative Parents
Indolyl carboxylic acids and derivatives / 3-alkylindoles / Alpha amino acids and derivatives / N-alkylindoles / Substituted pyrroles / Aryl fluorides / Tertiary carboxylic acid amides / Heteroaromatic compounds / Monocarboxylic acids and derivatives / Azacyclic compounds
show 6 more
Substituents
1-naphthalenecarboxamide / 3-alkylindole / Alpha-amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
BHF20LA2GM
CAS number
866460-33-5
InChI Key
IHAXLPDVOWLUOS-UHFFFAOYSA-N
InChI
InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29)
IUPAC Name
2-[8-fluoro-2-(naphthalene-1-carbonyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILES
OC(=O)CN1C2=C(CN(CC2)C(=O)C2=CC=CC3=CC=CC=C23)C2=CC(F)=CC=C12

References

General References
Not Available
PubChem Compound
49843471
PubChem Substance
347828785
ChemSpider
29738718
BindingDB
50434990
ChEMBL
CHEMBL2386081
ZINC
ZINC000091291806
Wikipedia
Setipiprant

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
3CompletedTreatmentSeasonal Allergic Rhinitis1
2CompletedTreatmentAlopecia1
2CompletedTreatmentAsthma1
2CompletedTreatmentSeasonal Allergic Rhinitis1
1CompletedOtherHealthy Subjects (HS)2

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 Solubility0.00289 mg/mLALOGPS
logP3.84ALOGPS
logP3.66Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)3.93Chemaxon
pKa (Strongest Basic)-1.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area62.54 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity111.57 m3·mol-1Chemaxon
Polarizability42.33 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/MSsplash10-0udi-0002900000-5b475f4036cf6f9122e0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fb9-0090300000-385eb023eec256f94a89
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0001900000-ed0342c0d9603d7a9c5e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pdi-3069700000-a702f5d67b0d8f022141
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ufr-0910100000-a2409c2ea2629c15814f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-4945100000-2aacd1ba2238758534e4
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-186.87262
predicted
DeepCCS 1.0 (2019)
[M+H]+189.23062
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.6451
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:54 / Updated at February 21, 2021 18:53