AZD-1981

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

Identification

Generic Name
AZD-1981
DrugBank Accession Number
DB11946
Background

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

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 388.87
Monoisotopic: 388.0648413
Chemical Formula
C19H17ClN2O3S
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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
Chemical TaxonomyProvided by Classyfire
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
Acetamide / Alpha-amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Aryl thioether / Azacycle / Benzenoid / Carbonyl group / Carboxamide group
show 28 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
2AD53WQ2CX
CAS number
802904-66-1
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

References

General References
Not Available
PubChem Compound
11292191
PubChem Substance
347828272
ChemSpider
9467177
BindingDB
50357102
ChEMBL
CHEMBL1914489
ZINC
ZINC000073196066

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0019000000-1d2e31c394262f46459f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000g-0019000000-be22ed708a4ac2bb7c98
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000b-0589000000-b934e1f1098cab93e78e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-003l-1029000000-7b13b4a0cd31f59f7f12
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ukm-0493000000-1922f782b98933b3e04e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-3a8c7fdfd29c1bb1aa35
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]-181.4004
predicted
DeepCCS 1.0 (2019)
[M+H]+183.7584
predicted
DeepCCS 1.0 (2019)
[M+Na]+190.83632
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:03 / Updated at June 12, 2020 16:53