Varenicline - Moligand™, ≥98% , Neuronal acetylcholine receptor; alpha4/beta2 partial agonist, CAS No.249296-44-4, Neuronal acetylcholine receptor; alpha4/beta2 partial agonist

CAS: 249296-44-4 Cat. No.: V125892 Molecular Weight: 211.26 EC Number: 810-384-9 PubChem CID: 170361

GRADE & PURITY Moligand™, ≥98%

Synonyms

AB01568242_01 | A849621 | Imidazo(2,1-b)thiazole, 2,3,5,6-tetrahydro-6-phenyl-, (6S)- | 5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene | 5,8,14-triazatetracyclo[10.3.1.0^{2,11}.0^{4,9}]hexadeca-2(11),3,5,7,9-pentaene | 7,8,9,10-tet

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AB01568242_01 | A849621 | Imidazo(2, 1-b)thiazole, 2, 3, 5, 6-tetrahydro-6-phenyl-, (6S)- | 5, 8, 14-triazatetracyclo[10.3.1.02, 11.04, 9]hexadeca-2, 4, 6, 8, 10-pentaene | 5, 8, 14-triazatetracyclo[10.3.1.0^{2, 11}.0^{4, 9}]hexadeca-2(11), 3, 5, 7, 9-pentaene | 7, 8, 9, 10-tet

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Varenicline(CP 526555; Champix; Chantix) is a prescription medication used to treat smoking addiction. As a partial agonist it both reduces cravings for and decreases the pleasurable effects of cigarettes and other tobacco products. Throu

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.

Grade

Moligand™

Action Type

AGONIST, PARTIAL AGONIST

Mechanism of action

Neuronal acetylcholine receptor; alpha4/beta2 partial agonist

Purity

≥98%

Product Properties

• ALogP: 0.8

Names and Identifiers

• Pubchem Sid: 504757651
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757651
• Canonical Smiles: C1C2CNCC1C3=CC4=NC=CN=C4C=C23
• IUPAC Name: 5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
• InChIKey: JQSHBVHOMNKWFT-UHFFFAOYSA-N
• INCHI: 1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2
• Isomeric SMILES: C1C2CNCC1C3=CC4=NC=CN=C4C=C23
• PubChem CID: 170361
• Molecular Weight: 211.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzazepines
• Alternative Parents: Quinoxalines Indanes Azepines Aralkylamines Pyrazines Piperidines Heteroaromatic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - Diazanaphthalene - Quinoxaline - Indane - Azepine - Aralkylamine - Piperidine - Benzenoid - Pyrazine - Heteroaromatic compound - Secondary aliphatic amine - Azacycle - Secondary amine - Hydrocarbon derivative - Amine - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
• 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)

CHRNA7 Tchem Neuronal acetylcholine receptor subunit alpha-7 (1 Activities)

Discover Target: CHRNA7

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

CHRNA3 Tclin Neuronal acetylcholine receptor subunit alpha-3 (0 Activities)

Discover Target: CHRNA3

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

CHRNA4 Tclin Neuronal acetylcholine receptor subunit alpha-4 (1 Activities)

Discover Target: CHRNA4

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

Chemical and Physical Properties

• Solubility: DMSO
• Molecular Weight: 211.260 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 211.111 Da
• Monoisotopic Mass: 211.111 Da
• Topological Polar Surface Area: 37.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 254.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1