A-867744 - Moligand™, ≥98% , Channel blocker of nicotinic acetylcholine receptor α3 subunit;Channel blocker of nicotinic acetylcholine receptor α4 subunit;Allosteric modulator of nicotinic acetylcholine receptor α7 subunit, CAS No.1000279-69-5, Channel blocker of nicotinic acetylcholine receptor α3 subunit;Channel blocker of nicotinic acetylcholine receptor α4 subunit;Allosteric modulator of nicotinic acetylcholine receptor α7 subunit

CAS: 1000279-69-5 Cat. No.: A127582 Formule: C₂₀H₁₉ClN₂O₃S Poids moléculaire: 402.89

GRADE & PURITY Moligand™, ≥98%

Synonyms

4-(5-(4-chlorophenyl)-2-methyl-3-propionyl-1H-pyrrol-1-yl)benzenesulfonamide | 4-(5-(4-Chlorophenyl)-2-methyl-3-propionyl-1H-pyrrol-1-yl)-benzenesulfonamide | GTPL3986 | Benzenesulfonamide, 4-(5-(4-chlorophenyl)-2-methyl-3-(1-oxopropyl)-1H-pyrrol-1-yl)- |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

A-867744 is a positive allosteric modulator of α7 nAChRs (IC50 values are 0.98 and 1.12 μM for human and rat α7 receptor ACh-evoked currents respectively, in X. laevis oocytes). Displays no activity at 5-HT3A, α3β4 or α4β2 nAChRs.

Specifications

Synonymes

4-(5-(4-chlorophenyl)-2-methyl-3-propionyl-1H-pyrrol-1-yl)benzenesulfonamide | 4-(5-(4-Chlorophenyl)-2-methyl-3-propionyl-1H-pyrrol-1-yl)-benzenesulfonamide | GTPL3986 | Benzenesulfonamide, 4-(5-(4-chlorophenyl)-2-methyl-3-(1-oxopropyl)-1H-pyrrol-1-yl)- |

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

Positive allosteric modulator ofα7 nAChRs (IC50values are 0.98 and 1.12μM for human and ratα7 receptor ACh-evoked currents respectively, inX. laevisoocytes). Displays no activity at 5-HT3A,α3β4 orα4β2 nAChRs. Brain penetrant.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

ALLOSTERIC MODULATOR, CHANNEL BLOCKER

Mécanisme d'action

Channel blocker of nicotinic acetylcholine receptor α3 subunit;Channel blocker of nicotinic acetylcholine receptor α4 subunit;Allosteric modulator of nicotinic acetylcholine receptor α7 subunit

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 528762993
• Sourires canoniques: CCC(=O)C1=C(N(C(=C1)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)S(=O)(=O)N)C
• IUPAC Name: 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide
• InChIKey: ABACVOXFUHDKNZ-UHFFFAOYSA-N
• INCHI: 1S/C20H19ClN2O3S/c1-3-20(24)18-12-19(14-4-6-15(21)7-5-14)23(13(18)2)16-8-10-17(11-9-16)27(22,25)26/h4-12H,3H2,1-2H3,(H2,22,25,26)
• Isomères SMILES: CCC(=O)C1=C(N(C(=C1)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)S(=O)(=O)N)C
• Poids moléculaire: 402.89
• Reaxy-Rn: 11835388
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11835388&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyrroles
      • Subclass Substituted pyrroles
        • Level5 Phenylpyrroles
          • Level6 Diphenylpyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Phenylpyrroles
• Direct Parent: Diphenylpyrroles
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Aryl alkyl ketones Chlorobenzenes Organosulfonamides Aryl chlorides Vinylogous amides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2-diphenylpyrrole - Benzenesulfonamide - Benzenesulfonyl group - Aryl alkyl ketone - Aryl ketone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Heteroaromatic compound - Vinylogous amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Ketone - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups.
• 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

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 40.29, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 4.03, Max Conc. mM: 10 with gentle warming
• Poids moléculaire: 402.900 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 402.08 Da
• Monoisotopic Mass: 402.08 Da
• Topological Polar Surface Area: 90.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 620.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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