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

Synonyms

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

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

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

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.

Action Type

AGONIST

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C[C@@H](C1=CN=CC(=N1)N2CCN(CC2)C3=CC=CC=N3)NC(=O)CCC4=CC(=C(C=C4)F)F
• Molecular Weight: 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
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

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)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 45.25, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 22.62, Max Conc. mM: 50
• Molecular Weight: 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