NAV

Pumosetrag

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
3D
Similar Structures
Weight
Average: 303.38
Monoisotopic: 303.104147973
Chemical Formula
C15H17N3O2S
Synonyms
  • Pumosetrag
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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
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

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Product Ingredients
IngredientUNIICASInChI Key
Pumosetrag HydrochlorideUVW44TKU66194093-42-0XGVADZZDFADEOO-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
PubChem Compound
154104
PubChem Substance
347828648
ChemSpider
135810
BindingDB
50334438
ChEMBL
CHEMBL1643880
ZINC
ZINC000000016869

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedNot AvailableGastro-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
PropertyValueSource
Water Solubility0.0902 mg/mLALOGPS
logP1.19ALOGPS
logP0.34Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)6.64Chemaxon
pKa (Strongest Basic)7.45Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area61.44 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity82.67 m3·mol-1Chemaxon
Polarizability31.71 Å3Chemaxon
Number of Rings4Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004i-2930000000-0b6617c9fee4eddc9faa
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-04438439686929bc414b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0219000000-17fb2f19d479e0915c11
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0918000000-5b4468b5638f57a87ff5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uk9-0693000000-b5e98ce7e9046625b5c3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fr-0900000000-b5374f2aaa1474fda101
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-016u-5920000000-0dec69db37f1bef26019
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]-164.46959
predicted
DeepCCS 1.0 (2019)
[M+H]+166.82759
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.92076
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:14 / Updated at February 21, 2021 18:53