Pumosetrag

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

Identification

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Name
Pumosetrag
Accession Number
DB12402
Type
Small Molecule
Groups
Investigational
Description

Pumosetrag has been used in trials studying Gastroesophageal Reflux Disease.

Structure
Thumb
Synonyms
Not Available
Product Ingredients
IngredientUNIICASInChI Key
Pumosetrag HydrochlorideUVW44TKU66194093-42-0XGVADZZDFADEOO-YDALLXLXSA-N
Categories
Not Available
UNII
1G26B32139
CAS number
153062-94-3
Weight
Average: 303.38
Monoisotopic: 303.104147973
Chemical Formula
C15H17N3O2S
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

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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
154104
PubChem Substance
347828648
ChemSpider
135810
BindingDB
50334438
ChEMBL
CHEMBL1643880

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-MSNot Available
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 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
Pyridinecarboxamide / Pyridine carboxylic acid or derivatives / Thienopyridine / Quinuclidine / Piperidine / Pyridine / Heteroaromatic compound / Vinylogous amide / Thiophene / Amino acid or derivatives
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:14 / Updated on June 04, 2019 07:37