GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

3-Amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methyl-1-piperazinyl)-2-oxoethoxy]-thieno[2,3-b]pyridine-2-carboxamide

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Product description：

LY2119620 is a specific, and allosteric agonist of human M2 and M4 muscarinic acetylcholine receptors.

Specifications

Synonyms

3-Amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methyl-1-piperazinyl)-2-oxoethoxy]-thieno[2, 3-b]pyridine-2-carboxamide

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

Positive allosteric modulator of M2and M4muscarinic receptors. Potentiates activity of agonist at receptor in G protein-coupled functional assay. Cooperativity factor, α = 19.5 and 79.4 for M2and M4in presence of ACh, respectively. Binds in extracellular

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Grade

Moligand™

Action Type

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of M 2 receptor;Allosteric modulator of M 4 receptor

Names and Identifiers

• Canonical Smiles: CC1=C2C(=C(SC2=NC(=C1Cl)OCC(=O)N3CCN(CC3)C)C(=O)NC4CC4)N
• IUPAC Name: 3-amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]thieno[2,3-b]pyridine-2-carboxamide
• InChIKey: TYTGOXSAAQWLPJ-UHFFFAOYSA-N
• INCHI: 1S/C19H24ClN5O3S/c1-10-13-15(21)16(17(27)22-11-3-4-11)29-19(13)23-18(14(10)20)28-9-12(26)25-7-5-24(2)6-8-25/h11H,3-9,21H2,1-2H3,(H,22,27)
• Isomeric SMILES: CC1=C2C(=C(SC2=NC(=C1Cl)OCC(=O)N3CCN(CC3)C)C(=O)NC4CC4)N
• Molecular Weight: 437.94
• Reaxy-Rn: 12591127
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12591127&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 2-heteroaryl carboxamides Thiophene carboxamides Alkyl aryl ethers N-methylpiperazines Methylpyridines Aminothiophenes Aryl chlorides Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organochlorides Primary amines Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinecarboxamide - Thienopyridine - 2-heteroaryl carboxamide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Alkyl aryl ether - Methylpyridine - N-methylpiperazine - N-alkylpiperazine - Aminothiophene - Aryl chloride - Aryl halide - 1,4-diazinane - Piperazine - Pyridine - Vinylogous amide - Tertiary carboxylic acid amide - Thiophene - Heteroaromatic compound - Tertiary amine - Secondary carboxylic acid amide - Tertiary aliphatic amine - Amino acid or derivatives - Carboxamide group - Azacycle - Carboxylic acid derivative - Ether - Organic oxide - Organohalogen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Primary amine - Organic oxygen compound - Amine - 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)

CHRM4 Tclin Muscarinic acetylcholine receptor M4 (1 Activities)

Discover Target: CHRM4

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

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (1 Activities)

Discover Target: CHRM2

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 437.900 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 437.129 Da
• Monoisotopic Mass: 437.129 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 631.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 1