NS3861 - ≥98%(HPLC) , CAS No.216853-59-7

CAS: 216853-59-7 Cat. No.: N288319 Fórmula: C₁₂H₁₄BrNS Peso molecular: 284.22

GRADE & PURITY ≥98%(HPLC)

Synonyms

3-(3-Bromo-2-thienyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene

Storage

Armazenar a -20°C, carregado com árgon, dessecado

Shipped In

Arca de gelo + almofadas de gelo

Specifications

Sinónimos

3-(3-Bromo-2-thienyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene

Especificações e pureza

≥98%(HPLC)

Mecanismos bioquímicos e fisiológicos

agonista total de α3β2 (EC50= 1,6μM). Tambémα3β4 agonista parcial (EC50= 1μM). Exibe atividade mínima emα4β2 eα4β4. Apresenta uma elevada afinidade porα3β4,α4β4,α3β2 eα4β2 (os valores de K são 0,62, 7,8, 25 e 55 nM, respetivamente).

Condições de armazenamento de armazenamento

Armazenar a -20°C, carregado com árgon, dessecado

Enviado em

Arca de gelo + almofadas de gelo

Tipo de ação

AGONIST

Pureza

≥98%(HPLC)

Nomes e identificadores

Pubchem Sid

528766317

Sorrisos canónicos

CN1C2CCC1C=C(C2)C3=C(C=CS3)Br

IUPAC Name

3-(3-bromothiophen-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene

InChIKey

ZJCNRVHZJADROC-UHFFFAOYSA-N

INCHI

1S/C12H14BrNS/c1-14-9-2-3-10(14)7-8(6-9)12-11(13)4-5-15-12/h4-6,9-10H,2-3,7H2,1H3

SMILES isoméricas

CN1C2CCC1C=C(C2)C3=C(C=CS3)Br

CAS alternativo

216853-60-0 (fumarate)

Termos de entrada MeSH

3-(3-bromothiophen-2-yl)-8-methyl-8-azabicyclo(3.2.1)oct-2-ene;NS3861

Peso molecular

284.22

Reaxy-Rn

24352729

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24352729&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Classe Aryl halides
      • Subclass Aryl bromides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Classe: Aryl halides
• Subclass: Aryl bromides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl bromides
• Alternative Parents: N-alkylpyrrolidines Thiophenes Heteroaromatic compounds Trialkylamines Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylpyrrolidine - Aryl bromide - Heteroaromatic compound - Thiophene - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Amine - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as aryl bromides. These are organic compounds containing the acyl bromide functional group.
• 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

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:water, Max Conc. mg/mL: 20.01, Max Conc. mM: 50; Solvent:DMSO, Max Conc. mg/mL: 40.03, Max Conc. mM: 100
• Sensibilidade: Moisture sensitive;light sensitive
• Peso molecular: 284.220 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 283.003 Da
• Monoisotopic Mass: 283.003 Da
• Topological Polar Surface Area: 31.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 291.000
• 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