Vonoprazan

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

Identification

Name
Vonoprazan
Accession Number
DB11739
Type
Small Molecule
Groups
Investigational
Description

Vonoprazan has been used in trials studying the treatment of Erosive Esophagitis.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
1R5L3J156G
CAS number
881681-00-1
Weight
Average: 345.39
Monoisotopic: 345.094726104
Chemical Formula
C17H16FN3O2S
InChI Key
BFDBKMOZYNOTPK-UHFFFAOYSA-N
InChI
InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3
IUPAC Name
{[5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrol-3-yl]methyl}(methyl)amine
SMILES
CNCC1=CN(C(=C1)C1=CC=CC=C1F)S(=O)(=O)C1=CC=CN=C1

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
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

References

General References
Not Available
External Links
PubChem Compound
15981397
PubChem Substance
347828097
ChemSpider
13112797
ChEBI
136048
ChEMBL
CHEMBL2079130
ZINC
ZINC000034842823
PDBe Ligand
HKT
Wikipedia
Vonoprazan
PDB Entries
5ylu

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentGastroesophageal Reflux1
3Active Not RecruitingTreatmentAnti-Ulcer Agents / Digestive System Diseases / Enzyme Inhibitors / Gastric Ulcer / Gastrointestinal Agents / Gastrointestinal Diseases / Lansoprazole / Molecular Mechanisms of Pharmacological Action / Peptic Ulcer / Proton Pump Inhibitors1
3CompletedTreatmentDuodenal Ulcer1
3CompletedTreatmentErosive Esophagitis (EE)2
3CompletedTreatmentGastritis Associated With Helicobacter Pylori1
3CompletedTreatmentHealthy Volunteers1
3Not Yet RecruitingTreatmentHelicobacter Pylori1
3RecruitingTreatmentBacterial Infection Due to Helicobacter Pylori (H. Pylori)1
3RecruitingTreatmentErosive Esophagitis (EE)1
4Active Not RecruitingTreatmentErosive Esophagitis (EE)1
4CompletedTreatmentReflux Esophagitis (RE)1
4RecruitingTreatmentBacterial Infection Due to Helicobacter Pylori (H. Pylori)1
4RecruitingTreatmentGastro Esophageal Reflux / Gastro-esophageal Reflux Disease (GERD)1
Not AvailableActive Not RecruitingNot AvailableA History of Gastric or Duodenal Ulcers1
Not AvailableCompletedNot AvailableGastric Ulcer, Duodenal Ulcer, and Reflux Esophagitis1
Not AvailableCompletedNot AvailableGastric or Duodenal Ulcers1
Not AvailableCompletedNot AvailableGastric/Duodenal Ulcer, Gastric MALT Lymphoma, Idiopathic Thrombocytopenic Purpura, or H. Pylori Gastritis, and Other1
Not AvailableCompletedNot AvailableReflux Esophagitis (RE)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 Solubility0.049 mg/mLALOGPS
logP1.78ALOGPS
logP2.03ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)9.01ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.99 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity90.16 m3·mol-1ChemAxon
Polarizability34.23 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/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 phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrroles
Sub Class
Substituted pyrroles
Direct Parent
Phenylpyrroles
Alternative Parents
Pyridinesulfonamides / Fluorobenzenes / Aralkylamines / Aryl fluorides / Sulfonyls / Organosulfonic acids and derivatives / Heteroaromatic compounds / Dialkylamines / Azacyclic compounds / Organofluorides
show 2 more
Substituents
2-phenylpyrrole / Pyridine-3-sulfonamide / Fluorobenzene / Halobenzene / Aralkylamine / Aryl fluoride / Aryl halide / Monocyclic benzene moiety / Pyridine / Benzenoid
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:43 / Updated on March 01, 2020 20:58

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