A 582941 - ≥98%(HPLC) , CAS No.848591-90-2

CAS: 848591-90-2 Cat. No.: A288772 Fórmula: C₁₇H₂₀N₄ Peso molecular: 280.37

GRADE & PURITY ≥98%(HPLC)

Synonyms

(3aS,6aR)-2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole | a-582491 | Z1900765470 | A 582941 | A-582941 free base | 3-[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]-6-phenylpyridazine | Q27254996 | (3aR,6aS)-2-me

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

(3aS,6aR)-2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole | a-582491 | Z1900765470 | A 582941 | A-582941 free base | 3-[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]-6-phenylpyridazine | Q27254996 | (3aR,6aS)-2-me

Especificações e pureza

≥98%(HPLC)

Mecanismos bioquímicos e fisiológicos

Selectiveα7 nAChR partial agonist; exhibits high affinity for both rat and humanα7 receptors (Kivalues are 10.8 and 16.7 nM respectively). Displays ~15-fold selectivity forα7 over 5-HT3receptors (Ki= 150 nM for 5-HT3).

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

AGONIST

Pureza

≥98%(HPLC)

Nomes e identificadores

• Pubchem Sid: 508810302
• Sorrisos canónicos: CN1CC2CN(CC2C1)C3=NN=C(C=C3)C4=CC=CC=C4
• IUPAC Name: (3aR,6aS)-2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
• InChIKey: GTMRUYCIJSNXGB-GASCZTMLSA-N
• INCHI: 1S/C17H20N4/c1-20-9-14-11-21(12-15(14)10-20)17-8-7-16(18-19-17)13-5-3-2-4-6-13/h2-8,14-15H,9-12H2,1H3/t14-,15+
• SMILES isoméricas: CN1C[C@@H]2CN(C[C@@H]2C1)C3=NN=C(C=C3)C4=CC=CC=C4
• Peso molecular: 280.37
• Reaxy-Rn: 11120522
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11120522&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridazines
• Alternative Parents: Dialkylarylamines Aminopyridazines N-alkylpyrrolidines Imidolactams Benzene and substituted derivatives Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyridazine - Dialkylarylamine - Aminopyridazine - Monocyclic benzene moiety - Imidolactam - Benzenoid - N-alkylpyrrolidine - Heteroaromatic compound - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl 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 (humanos)

CHRNA7 Tchem Neuronal acetylcholine receptor subunit alpha-7 (2 Activities)

Discover Target: CHRNA7

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

CHRNA7 Tchem Neuronal acetylcholine receptor protein alpha-7 subunit (3524 Activities)

Discover Target: CHRNA7

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

CHRNB2 Tclin Neuronal acetylcholine receptor; alpha4/beta2 (3972 Activities)

Discover Target: CHRNB2

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

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

Chrna3 Neuronal acetylcholine receptor; alpha3/beta4 (1368 Activities)

Discover Target: Chrna3

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 28.04, Max Conc. mM: 100; Solvent:1eq. HCl, Max Conc. mg/mL: 14.02, Max Conc. mM: 50
• Peso molecular: 280.370 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 280.169 Da
• Monoisotopic Mass: 280.169 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 341.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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