NF 110 - ≥98% , CAS No.111150-22-2

CAS: 111150-22-2 Cat. No.: N287767 Summenformel: C₄₁H₂₈N₆Na₄O₁₇S₄ Molekulargewicht: 1096.90

GRADE & PURITY ≥98%

Synonyms

4,4',4'',4'''-[Carbonylbis[imino-5,1,3-benzenetriylbis(carbonylimino)]]tetrakisbenzolsulfonsäure Tetranatriumsalz

Storage

Lagerung bei -20°C, getrocknet

Shipped In

Eistruhe + Eispads

Specifications

Synonyme

4,4',4'',4'''-[Carbonylbis[imino-5,1,3-benzenetriylbis(carbonylimino)]]tetrakisbenzolsulfonsäure Tetranatriumsalz

Spezifikationen & Reinheit

≥98%

Biochemische und physiologische Mechanismen

P2X3-Rezeptorantagonist mit hoher Affinität (die Kivalenzwerte liegen bei 36, 82 und 4144 nM für P2X3-, P2X1- bzw. P2X2-Rezeptorkombinationen). Zeigt keine Aktivität an P2Y1-, P2Y2- und P2Y11-Rezeptoren (IC50> 10μM). Hemmt potentiell die durchα,β-meATP he

Storage

Lagerung bei -20°C, getrocknet

Verschickt in

Eistruhe + Eispads

Aktionsart

ANTAGONIST

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: 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
• Isomere 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+]
• Molekulargewicht: 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
    • Klasse Benzene and substituted derivatives
      • Subclass Anilides
        • Ebene5 Aromatic anilides
          • Ebene6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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

Zugehörige Ziele (nicht menschlich)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:water, Max Conc. mg/mL: 43.88, Max Conc. mM: 40
• Molekulargewicht: 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