AZD-1981

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

Identification

Name
AZD-1981
Accession Number
DB11946
Type
Small Molecule
Groups
Investigational
Description

AZD1981 has been used in trials studying the treatment and basic science of Asthma, Postmenopausal, Pharmakokinetic, Asthma Patients, and Drug Interaction, among others.

Structure
Thumb
Synonyms
Not Available
External IDs
Not Available
Product Ingredients
Not Available
Approved Prescription Products
Not Available
Approved Generic Prescription Products
Not Available
Approved Over the Counter Products
Not Available
Unapproved/Other Products
Not Available
International/Other Brands
Not Available
Brand mixtures
Not Available
Categories
Not Available
UNII
2AD53WQ2CX
CAS number
802904-66-1
Weight
Average: 388.87
Monoisotopic: 388.0648413
Chemical Formula
C19H17ClN2O3S
InChI Key
JWYIGNODXSRKGP-UHFFFAOYSA-N
InChI
InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)
IUPAC Name
2-{3-[(4-chlorophenyl)sulfanyl]-4-acetamido-2-methyl-1H-indol-1-yl}acetic acid
SMILES
CC(=O)NC1=C2C(=CC=C1)N(CC(O)=O)C(C)=C2SC1=CC=C(Cl)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
Not Available
Food Interactions
Not Available

References

Synthesis Reference
Not Available
General References
Not Available
External Links
ChemSpider
9467177
BindingDB
50357102
ChEMBL
CHEMBL1914489
ATC Codes
Not Available
AHFS Codes
Not Available
PDB Entries
Not Available
FDA label
Not Available
MSDS
Not Available

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceAsthma Bronchial1
1CompletedBasic ScienceDrug Interactions1
1CompletedBasic ScienceHealthy Male Volunteers1
1CompletedBasic ScienceHealthy Volunteers1
1CompletedBasic ScienceHealthy Volunteers / One to five years postmenopausal / Surgically Sterile Women1
1CompletedBasic ScienceOral Contraceptives (OC)1
1CompletedBasic SciencePharmakokinetic1
1CompletedTreatmentHealthy Volunteers1
2CompletedTreatmentAsthma Bronchial1
2CompletedTreatmentAsthma Patients1
2CompletedTreatmentChronic Obstructive Pulmonary Disease (COPD)1
2CompletedTreatmentModerate to Severe COPD1
2Unknown StatusTreatmentChronic Idiopathic Urticaria1

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 Solubility0.00637 mg/mLALOGPS
logP3.94ALOGPS
logP4ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.85ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area71.33 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity105.63 m3·mol-1ChemAxon
Polarizability39.52 Å3ChemAxon
Number of Rings3ChemAxon
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 LC-MS/MS Spectrum - 10V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 20V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 40V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 10V, NegativePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 20V, NegativePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 40V, NegativePredicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indolyl carboxylic acids and derivatives
Direct Parent
Indolyl carboxylic acids and derivatives
Alternative Parents
Diarylthioethers / Alpha amino acids and derivatives / N-alkylindoles / N-acetylarylamines / Indoles / Thiophenol ethers / Chlorobenzenes / Substituted pyrroles / Aryl chlorides / Acetamides
show 10 more
Substituents
Indolyl carboxylic acid derivative / Diarylthioether / Alpha-amino acid or derivatives / N-alkylindole / N-acetylarylamine / Indole / Aryl thioether / N-arylamide / Thiophenol ether / Chlorobenzene
show 28 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Drug created on October 20, 2016 15:03 / Updated on September 01, 2017 12:15