Abediterol

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

Identification

Name
Abediterol
Accession Number
DB12100
Type
Small Molecule
Groups
Investigational
Description

Abediterol has been used in trials studying the treatment of Asthma, Chronic Obstructive Pulmonary Disease (COPD), and Chronic Obstructive Pulmonary Disease (COPD) and Asthma.

Structure
Thumb
Synonyms
Not Available
External IDs
LAS100977
Categories
UNII
QXA167CM6F
CAS number
915133-65-2
Weight
Average: 460.522
Monoisotopic: 460.21736378
Chemical Formula
C25H30F2N2O4
InChI Key
SFYAXIFVXBKRPK-QFIPXVFZSA-N
InChI
InChI=1S/C25H30F2N2O4/c26-25(27,18-8-4-3-5-9-18)17-33-15-7-2-1-6-14-28-16-22(31)19-10-12-21(30)24-20(19)11-13-23(32)29-24/h3-5,8-13,22,28,30-31H,1-2,6-7,14-17H2,(H,29,32)/t22-/m0/s1
IUPAC Name
5-[(1R)-2-{[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino}-1-hydroxyethyl]-8-hydroxy-1,2-dihydroquinolin-2-one
SMILES
O[[email protected]@H](CNCCCCCCOCC(F)(F)C1=CC=CC=C1)C1=C2C=CC(=O)NC2=C(O)C=C1

Pharmacology

Indication
Not Available
Structured Indications
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
DrugInteractionDrug group
VemurafenibThe risk or severity of QTc prolongation can be increased when Vemurafenib is combined with Abediterol.Approved
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
11962616
PubChem Substance
347828404
ChemSpider
10136846
ChEMBL
CHEMBL3039530

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentAsthma Bronchial1
1CompletedTreatmentAsthma Bronchial / Asthma, Chronic Obstructive Pulmonary Disease1
1CompletedTreatmentAsthma Bronchial / Chronic Obstructive Pulmonary Disease (COPD) / Chronic Obstructive Pulmonary Disease (COPD) and Asthma1
2CompletedTreatmentAsthma Bronchial1
2CompletedTreatmentChronic Obstructive Pulmonary Disease (COPD)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 Solubility0.00458 mg/mLALOGPS
logP3.14ALOGPS
logP3.07ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)8.51ChemAxon
pKa (Strongest Basic)9.74ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area90.82 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity125.51 m3·mol-1ChemAxon
Polarizability48.29 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 hydroxyquinolones. These are compounds containing a quinoline moiety bearing a hydroxyl group and a ketone. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Quinolones and derivatives
Direct Parent
Hydroxyquinolones
Alternative Parents
8-hydroxyquinolines / Hydroxyquinolines / Hydroquinolones / Hydroquinolines / 1-hydroxy-2-unsubstituted benzenoids / Pyridinones / Aralkylamines / Benzene and substituted derivatives / Heteroaromatic compounds / 1,2-aminoalcohols
show 10 more
Substituents
Hydroxyquinolone / Dihydroquinolone / Hydroxyquinoline / 8-hydroxyquinoline / Dihydroquinoline / 1-hydroxy-2-unsubstituted benzenoid / Aralkylamine / Pyridinone / Phenol / Monocyclic benzene moiety
show 25 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:21 / Updated on December 01, 2017 16:27