NF 110 - ≥98% , CAS No.111150-22-2

CAS: 111150-22-2 Cat. No.: N287767 Peso molecular: 1096.90

GRADE & PURITY ≥98%

Synonyms

4,4',4'',4'''-[Carbonylbis[imino-5,1,3-benzenetriylbis(carbonylimino)]]tetrakisbenzenesulfonic acid tetrasodium salt

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

4, 4', 4'', 4'''-[Carbonylbis[imino-5, 1, 3-benzenetriylbis(carbonylimino)]]tetrakisbenzenesulfonic acid tetrasodium salt

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

High affinity P2X3receptor antagonist (Kivalues are 36, 82 and 4144 nM for P2X3, P2X1and P2X2recombinant receptors respectively). Shows no activity at P2Y1, P2Y2and P2Y11receptors (IC50> 10μM). Potently inhibitsα, β-meATP-evoked desensitizing currents in r

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Desiccated

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

ANTAGONIST

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1NC(=O)C2=CC(=CC(=C2)NC(=O)NC3=CC(=CC(=C3)C(=O)NC4=CC=C(C=C4)S(=O)(=O)[O-])C(=O)NC5=CC=C(C=C5)S(=O)(=O)[O-])C(=O)NC6=CC=C(C=C6)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• IUPAC Name: tetrasodium;4-[[3-[[3,5-bis[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoylamino]-5-[(4-sulfonatophenyl)carbamoyl]benzoyl]amino]benzenesulfonate
• InChIKey: AQJHZNCSXLBXMY-UHFFFAOYSA-J
• INCHI: 1S/C41H32N6O17S4.4Na/c48-37(42-27-1-9-33(10-2-27)65(53,54)55)23-17-24(38(49)43-28-3-11-34(12-4-28)66(56,57)58)20-31(19-23)46-41(52)47-32-21-25(39(50)44-29-5-13-35(14-6-29)67(59,60)61)18-26(22-32)40(51)45-30-7-15-36(16-8-30)68(62,63)64;;;;/h1-22H,(H,42,48)(H,43,49)(H,44,50)(H,45,51)(H2,46,47,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64);;;;/q;4*+1/p-4
• Isómeros SMILES: C1=CC(=CC=C1NC(=O)C2=CC(=CC(=C2)NC(=O)NC3=CC(=CC(=C3)C(=O)NC4=CC=C(C=C4)S(=O)(=O)[O-])C(=O)NC5=CC=C(C=C5)S(=O)(=O)[O-])C(=O)NC6=CC=C(C=C6)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• Peso molecular: 1096.90
• Reaxy-Rn: 9985750
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9985750&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzenesulfonic acids and derivatives N-phenylureas 1-sulfo,2-unsubstituted aromatic compounds Benzamides Benzenesulfonyl compounds Benzoyl derivatives Sulfonyls Organosulfonic acids Ureas Secondary carboxylic acid amides Organic sodium salts Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - N-phenylurea - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Benzoyl - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Urea - Organic alkali metal salt - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic sodium salt - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Objetivos asociados (humanos)

P2RX4 Tchem P2X purinoceptor 4 (516 Activities)

Discover Target: P2RX4

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

Objetivos asociados (no humanos)

P2rx2 P2X purinoceptor 2 (106 Activities)

Discover Target: P2rx2

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

P2rx3 P2X purinoceptor 3 (632 Activities)

Discover Target: P2rx3

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:water, Max Conc. mg/mL: 43.88, Max Conc. mM: 40
• Peso molecular: 1096.900 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 10
• Exact Mass: 1096 Da
• Monoisotopic Mass: 1096 Da
• Topological Polar Surface Area: 420.000 Ų
• Heavy Atom Count: 72
• Formal Charge: 0
• Complexity: 1910.000
• 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: 5

XLogP3