NF 279 , CAS No.202983-32-2

CAS: 202983-32-2 Cat. No.: N288231 분자식: C₄₉H₃₀N₆Na₆O₂₃S₆ 분자량: 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

동의어

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

생화학 및 생리적 메커니즘

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.

보관 조건

Store at -20°C,Desiccated

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

이름과 식별자

• 정식 스마일: 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
• 이성체 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+]
• 분자량: 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
    • 분류 Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Solvent:water, Max Conc. mg/mL: 35.03, Max Conc. mM: 25
• 분자량: 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