Pumosetrag Hydrochloride - ≥98% , Serotonin 3 (5-HT3) receptor partial agonist, CAS No.194093-42-0, Serotonin 3 (5-HT3) receptor partial agonist

CAS: 194093-42-0 Cat. No.: P668086 Molecular Weight: 339.84

GRADE & PURITY ≥98%

Synonyms

Pumosetrag | N-(3R)-1-Azabicyclo[2.2.2]oct-3-yl-4,7-dihydro-7-oxo-thieno[3,2-b]pyridine-6-carboxamide hydrochloride | MKC-733 | DDP-733 | UVW44TKU66 | Pumosetrag HCl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Pumosetrag | N-(3R)-1-Azabicyclo[2.2.2]oct-3-yl-4, 7-dihydro-7-oxo-thieno[3, 2-b]pyridine-6-carboxamide hydrochloride | MKC-733 | DDP-733 | UVW44TKU66 | Pumosetrag HCl

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

PARTIAL AGONIST

Mechanism of action

Serotonin 3 (5-HT3) receptor partial agonist

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN2CCC1C(C2)NC(=O)C3=CNC4=C(C3=O)SC=C4.Cl
• IUPAC Name: N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-oxo-4H-thieno[3,2-b]pyridine-6-carboxamide;hydrochloride
• InChIKey: XGVADZZDFADEOO-YDALLXLXSA-N
• INCHI: 1S/C15H17N3O2S.ClH/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);1H/t12-;/m0./s1
• Isomeric SMILES: C1CN2CCC1[C@H](C2)NC(=O)C3=CNC4=C(C3=O)SC=C4.Cl
• WGK Germany: 3
• Molecular Weight: 339.84
• Reaxy-Rn: 14242456
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14242456&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyridines
• Subclass: Not available
• Intermediate Tree Nodes: 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 Organopnictogen compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - Thienopyridine - Quinuclidine - Piperidine - Pyridine - Heteroaromatic compound - Vinylogous amide - Thiophene - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrochloride - Aromatic heteropolycyclic compound
• 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

HTR3A Tclin 5-hydroxytryptamine receptor 3A (2 Activities)

Discover Target: HTR3A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 339.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 339.081 Da
• Monoisotopic Mass: 339.081 Da
• Topological Polar Surface Area: 89.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 499.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3