NAV

Alvelestat

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

Identification

Generic Name
Alvelestat
DrugBank Accession Number
DB11863
Background

Alvelestat has been investigated for the basic science of Chronic Obstructive Pulmonary Disease.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 545.54
Monoisotopic: 545.134459871
Chemical Formula
C25H22F3N5O4S
Synonyms
  • Alvelestat
External IDs
  • AZD-9668
  • AZD9668
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
6Y5629322X
CAS number
848141-11-7
InChI Key
QNQZWEGMKJBHEM-UHFFFAOYSA-N
InChI
InChI=1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34)
IUPAC Name
N-[(5-methanesulfonylpyridin-2-yl)methyl]-6-methyl-5-(1-methyl-1H-pyrazol-5-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide
SMILES
CN1N=CC=C1C1=C(C)N(C2=CC=CC(=C2)C(F)(F)F)C(=O)C(=C1)C(=O)NCC1=NC=C(C=C1)S(C)(=O)=O

References

General References
Not Available
PubChem Compound
71587812
PubChem Substance
347828201
ChemSpider
30687100
BindingDB
50120430
ChEMBL
CHEMBL3617964
ZINC
ZINC000072316197

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2CompletedBasic ScienceBronchiectasis1
2CompletedBasic ScienceChronic Obstructive Pulmonary Disease (COPD)2
2CompletedBasic ScienceCystic Fibrosis (CF)1
2CompletedTreatmentAlpha-1 Anti-trypsin Deficiency / Chronic Obstructive Pulmonary Disease (COPD) / Emphysema1
2CompletedTreatmentAlpha-1 Anti-trypsin Deficiency / Emphysema or COPD / Pi*ZZ, Pi*SZ, Pi*Null, Another Rare Phenotype/Genotype Known to be Associated With Either Low or Functionally Impaired AAT Including F or I Mutations1

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 Solubility0.00275 mg/mLALOGPS
logP2.82ALOGPS
logP1.27Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)12.17Chemaxon
pKa (Strongest Basic)2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area114.26 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity146.4 m3·mol-1Chemaxon
Polarizability52.25 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-01ot-0004090000-2687407e81b6341eb697
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0010090000-79c1af9f086fa8f3ea69
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ftb-0000090000-962c86c2724a2a1b9aff
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0102090000-7dd95139486f32408198
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0k9w-0129240000-9b5d650634bd555109b9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02di-4127960000-d186efeca61808cceec6
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at October 20, 2016 20:55 / Updated at February 21, 2021 18:53