Setipiprant

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

Identification

Name
Setipiprant
Accession Number
DB12562
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
External IDs
ACT-129968
Categories
Not Available
UNII
BHF20LA2GM
CAS number
866460-33-5
Weight
Average: 402.425
Monoisotopic: 402.137970643
Chemical Formula
C24H19FN2O3
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

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

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedNot AvailableHealthy Volunteers1
1CompletedOtherHealthy Volunteers1
2CompletedTreatmentAsthma Bronchial1
2CompletedTreatmentHair Thinning1
2CompletedTreatmentSeasonal Allergic Rhinitis (SAR)1
3CompletedTreatmentSeasonal Allergic Rhinitis (SAR)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 Solubility0.00289 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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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 / Indolyl carboxylic acid derivative / Alpha-amino acid or derivatives / N-alkylindole / 3-alkylindole / Indole / Indole or derivatives / Aryl fluoride / Aryl halide / Substituted pyrrole
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:54 / Updated on October 01, 2018 15:16