LY2033298 - Moligand™, ≥95% , Allosteric modulator of M 2 receptor;Allosteric modulator of M 4 receptor, CAS No.886047-13-8, Allosteric modulator of M 2 receptor;Allosteric modulator of M 4 receptor

CAS: 886047-13-8 Cat. No.: A195580 Molecular Weight: 311.79 EC Number: 686-975-9

GRADE & PURITY Moligand™, ≥95%

Synonyms

3-Amino-5-chloro-N-cyclopropyl-6-methoxy-4-methylthieno(2,3-b)pyridine-2-carboxamide | IUE | LY2033298, >=98% (HPLC) | 5YG6JK4ECM | LY 2033298 | BDBM50249030 | MFCD12912423 | SCHEMBL2911831 | A861711 | 3-Amino-5-chloro-N-cyclopropyl-6-methoxy-4-methyl-thi

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Product description
LY2033298 is a robust allosteric potentiator with highly selective for the human M4 muscarinic acetylcholine receptor subtype. LY2033298 enhances inhibition by oxotremorine of light-induced phase shifts in hamster circadian activity rhythms.

Specifications

Synonyms

3-Amino-5-chloro-N-cyclopropyl-6-methoxy-4-methylthieno(2, 3-b)pyridine-2-carboxamide | IUE | LY2033298, >=98% (HPLC) | 5YG6JK4ECM | LY 2033298 | BDBM50249030 | MFCD12912423 | SCHEMBL2911831 | A861711 | 3-Amino-5-chloro-N-cyclopropyl-6-methoxy-4-methyl-thi

Specifications & Purity

Moligand™, ≥95%

Biochemical and Physiological Mechanisms

Selective positive allosteric modulator of M4receptor (KB= 200 nM, α = 35); increases the potency ofacetylcholineby 40-fold. Exhibits no effect at hM1/3/5receptors and a small effect at hM2(KB= 1 μM α = 3.7). Potentiates other full and partial orthosteric

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C2C(=C(SC2=NC(=C1Cl)OC)C(=O)NC3CC3)N
• IUPAC Name: 3-amino-5-chloro-N-cyclopropyl-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide
• InChIKey: CTEGQKDJTBWFHW-UHFFFAOYSA-N
• INCHI: 1S/C13H14ClN3O2S/c1-5-7-9(15)10(11(18)16-6-3-4-6)20-13(7)17-12(19-2)8(5)14/h6H,3-4,15H2,1-2H3,(H,16,18)
• Isomeric SMILES: CC1=C2C(=C(SC2=NC(=C1Cl)OC)C(=O)NC3CC3)N
• Molecular Weight: 311.79
• Reaxy-Rn: 12591096
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12591096&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 Methylpyridines Aryl chlorides Aminothiophenes Vinylogous amides Heteroaromatic compounds Amino acids and derivatives Secondary carboxylic acid amides Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinecarboxamide - Thienopyridine - 2-heteroaryl carboxamide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Alkyl aryl ether - Methylpyridine - Aminothiophene - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Vinylogous amide - Thiophene - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Primary amine - 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 (0 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)

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

Discover Target: CHRM2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 31.18, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 6.24, Max Conc. mM: 20
• Sensitivity: Moisture sensitive
• Molecular Weight: 311.790 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 311.05 Da
• Monoisotopic Mass: 311.05 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 396.000
• 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