NF 110 - ≥98% , CAS No.111150-22-2

CAS: 111150-22-2 Cat. No.: N287767 Molecular Weight: 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

Synonyms

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

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Canonical 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+]
• 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
• Isomeric 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+]
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 43.88, Max Conc. mM: 40
• Molecular Weight: 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