NF 279 , CAS No.202983-32-2

CAS: 202983-32-2 Cat. No.: N288231 分子式: C₄₉H₃₀N₆Na₆O₂₃S₆ 分子量: 1401.1

Synonyms

8,8'-[Carbonylbis(imino-4,1-phenylenecarbonylimino-4,1-phenylenecarbonylimino)]bis-1,3,5-naphthalenetrisulfonic acid hexasodium salt

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

同義語

8,8'-[Carbonylbis(imino-4,1-phenylenecarbonylimino-4,1-phenylenecarbonylimino)]bis-1,3,5-naphthalenetrisulfonic acid hexasodium salt

生化学的・生理学的メカニズム

A potent and selective P2X1antagonist (IC50= 19 nM). Displays good selectivity over P2X2,(IC50= 0.76μM), P2X3(IC50= 1.62μM), P2X4(IC50> 300μM), P2Y receptors and ecto-nucleotidases.

保管条件

Store at -20°C,Desiccated

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

名前と識別子

• カノニカル・スマイル: C1=CC(=CC=C1C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C4=CC=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(=O)NC6=CC=C(C=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• IUPAC Name: hexasodium;8-[[4-[[4-[[4-[[4-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate
• InChIKey: RJMCMLNRWDKUDB-UHFFFAOYSA-H
• INCHI: 1S/C49H36N6O23S6.6Na/c56-45(50-29-9-1-27(2-10-29)47(58)54-37-17-19-39(81(67,68)69)35-21-33(79(61,62)63)23-41(43(35)37)83(73,74)75)25-5-13-31(14-6-25)52-49(60)53-32-15-7-26(8-16-32)46(57)51-30-11-3-28(4-12-30)48(59)55-38-18-20-40(82(70,71)72)36-22-34(80(64,65)66)24-42(44(36)38)84(76,77)78;;;;;;/h1-24H,(H,50,56)(H,51,57)(H,54,58)(H,55,59)(H2,52,53,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78);;;;;;/q;6*+1/p-6
• 異性体SMILES: C1=CC(=CC=C1C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C4=CC=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(=O)NC6=CC=C(C=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• 分子量: 1401.1
• Reaxy-Rn: 9114621
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9114621&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: 1-naphthalene sulfonates 1-naphthalene sulfonic acids and derivatives 2-naphthalene sulfonates 2-naphthalene sulfonic acids and derivatives N-phenylureas Benzamides 1-sulfo,2-unsubstituted aromatic compounds Benzoyl derivatives Organosulfonic acids Sulfonyls Ureas Secondary carboxylic acid amides Organonitrogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Benzanilide - Naphthalene sulfonate - 2-naphthalene sulfonate - 1-naphthalene sulfonate - Naphthalene sulfonic acid or derivatives - 2-naphthalene sulfonic acid or derivatives - 1-naphthalene sulfonic acid or derivatives - N-phenylurea - Naphthalene - Arylsulfonic acid or derivatives - Benzamide - Benzoic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzoyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Urea - Carboxamide group - Secondary carboxylic acid amide - Carbonic acid derivative - Carboxylic acid derivative - Organic alkali metal salt - Organic salt - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic sodium salt - Aromatic homopolycyclic compound
• 説明: 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

化学的性質と物理的性質

• 溶解度: Solvent:water, Max Conc. mg/mL: 35.03, Max Conc. mM: 25
• 分子量: 1401.100 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 23
• Rotatable Bond Count: 10
• Exact Mass: 1399.91 Da
• Monoisotopic Mass: 1399.91 Da
• Topological Polar Surface Area: 551.000 Ų
• Heavy Atom Count: 90
• Formal Charge: 0
• Complexity: 2840.000
• 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: 7

XLogP3