Pumosetrag
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Pumosetrag
- DrugBank Accession Number
- DB12402
- Background
Pumosetrag has been used in trials studying Gastroesophageal Reflux Disease.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 303.38
Monoisotopic: 303.104147973 - Chemical Formula
- C15H17N3O2S
- Synonyms
- Pumosetrag
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- Product Ingredients
Ingredient UNII CAS InChI Key Pumosetrag Hydrochloride UVW44TKU66 194093-42-0 XGVADZZDFADEOO-YDALLXLXSA-N
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Thienopyridines
- Sub Class
- Not Available
- Direct Parent
- Thienopyridines
- Alternative Parents
- Pyridinecarboxamides / Quinuclidines / Piperidines / Vinylogous amides / Thiophenes / Heteroaromatic compounds / Trialkylamines / Secondary carboxylic acid amides / Amino acids and derivatives / Azacyclic compounds show 4 more
- Substituents
- Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide show 15 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 1G26B32139
- CAS number
- 153062-94-3
- InChI Key
- AFUWQWYPPZFWCO-LBPRGKRZSA-N
- InChI
- InChI=1S/C15H17N3O2S/c19-13-10(7-16-11-3-6-21-14(11)13)15(20)17-12-8-18-4-1-9(12)2-5-18/h3,6-7,9,12H,1-2,4-5,8H2,(H,16,19)(H,17,20)/t12-/m0/s1
- IUPAC Name
- N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-oxo-4H,7H-thieno[3,2-b]pyridine-6-carboxamide
- SMILES
- O=C(N[C@H]1CN2CCC1CC2)C1=CNC2=C(SC=C2)C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 154104
- PubChem Substance
- 347828648
- ChemSpider
- 135810
- BindingDB
- 50334438
- ChEMBL
- CHEMBL1643880
- ZINC
- ZINC000000016869
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Not Available Gastro-esophageal Reflux Disease (GERD) 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
Property Value Source Water Solubility 0.0902 mg/mL ALOGPS logP 1.19 ALOGPS logP 0.34 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 6.64 Chemaxon pKa (Strongest Basic) 7.45 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 61.44 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 82.67 m3·mol-1 Chemaxon Polarizability 31.71 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-2930000000-0b6617c9fee4eddc9faa Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-04438439686929bc414b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0219000000-17fb2f19d479e0915c11 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0918000000-5b4468b5638f57a87ff5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0uk9-0693000000-b5e98ce7e9046625b5c3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03fr-0900000000-b5374f2aaa1474fda101 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-016u-5920000000-0dec69db37f1bef26019 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 164.46959 predictedDeepCCS 1.0 (2019) [M+H]+ 166.82759 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.92076 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:14 / Updated at February 21, 2021 18:53