B 973B - ≥98%(HPLC) , CAS No.2244989-34-0

CAS: 2244989-34-0 Cat. No.: B288003 Fórmula: C₂₄H₂₆F₂N₆O Peso molecular: 452.5

GRADE & PURITY ≥98%(HPLC)

Synonyms

(-)-(S)-B 973B | 3,4-Difluoro-N-[(1S)-1-[6-[4-(2-pyridinyl)-1-piperazinyl]-2-pyrazinyl]ethyl]benzenepropanamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

(-)-(S)-B 973B | 3,4-Difluoro-N-[(1S)-1-[6-[4-(2-pyridinyl)-1-piperazinyl]-2-pyrazinyl]ethyl]benzenepropanamide

Especificações e pureza

≥98%(HPLC)

Mecanismos bioquímicos e fisiológicos

Positive allosteric modulator of α7 nAChRs (EC50~0.3 μM); active enantiomer. Increases potency of acetylcholine (EC50values are 0.007 mM and 0.3 mM in the presence and absence of B 937B, respectively). Potentiates peak acetylcholine-induced currents 6-fol

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

Sorrisos canónicos

CC(C1=CN=CC(=N1)N2CCN(CC2)C3=CC=CC=N3)NC(=O)CCC4=CC(=C(C=C4)F)F

IUPAC Name

3-(3,4-difluorophenyl)-N-[(1S)-1-[6-(4-pyridin-2-ylpiperazin-1-yl)pyrazin-2-yl]ethyl]propanamide

InChIKey

WQYZERNSONBUCW-KRWDZBQOSA-N

INCHI

1S/C24H26F2N6O/c1-17(29-24(33)8-6-18-5-7-19(25)20(26)14-18)21-15-27-16-23(30-21)32-12-10-31(11-13-32)22-4-2-3-9-28-22/h2-5,7,9,14-17H,6,8,10-13H2,1H3,(H,29,33)/t17-/m0/s1

SMILES isoméricas

C[C@@H](C1=CN=CC(=N1)N2CCN(CC2)C3=CC=CC=N3)NC(=O)CCC4=CC(=C(C=C4)F)F

Peso molecular

452.5

Reaxy-Rn

30837469

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30837469&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Dialkylarylamines Methylpyridines Fluorobenzenes Aminopyridines and derivatives Aminopyrazines 2-halopyridines N-acyl amines Imidolactams Heteroaromatic compounds Amino acids and derivatives Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Pyridinylpiperazine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - 2-halopyridine - Methylpyridine - Halobenzene - Fluorobenzene - Aminopyridine - Aminopyrazine - Fatty acyl - Imidolactam - Benzenoid - Pyridine - Pyrazine - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary amine - Carboxamide group - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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 (1 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 45.25, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 22.62, Max Conc. mM: 50
• Peso molecular: 452.500 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 452.214 Da
• Monoisotopic Mass: 452.214 Da
• Topological Polar Surface Area: 74.300 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 620.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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