NSC 87877 - ≥98%(HPLC) , CAS No.56990-57-9

CAS: 56990-57-9 Cat. No.: N288675 Formula: C₁₉H₁₃N₃O₇S₂ Molecular Weight: 459.45 EC Number: 637-218-6

GRADE & PURITY ≥98%(HPLC)

Synonyms

8-oxo-7-[(6-sulfo-2-naphthalenyl)hydrazinylidene]-5-quinolinesulfonic acid | CCG-37311 | NCIStruc1_001562 | NCI60_041943 | NSC 87877 | 2-fluoro-4-chlorophenylboronic acid | A899784 | CHEBI:95064 | Q27166834 | 8-hydroxy-7-((6-sulfo-2-naphthyl)diazenyl)-5-q

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

product description：

Shp2 /shp1 PTP inhibitor

Specifications

Synonyms

8-oxo-7-[(6-sulfo-2-naphthalenyl)hydrazinylidene]-5-quinolinesulfonic acid | CCG-37311 | NCIStruc1_001562 | NCI60_041943 | NSC 87877 | 2-fluoro-4-chlorophenylboronic acid | A899784 | CHEBI:95064 | Q27166834 | 8-hydroxy-7-((6-sulfo-2-naphthyl)diazenyl)-5-q

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent inhibitor of shp2 and shp1 protein tyrosine phosphatases (PTP) (IC50values are 0.318, 0.355, 1.691, 7.745, 65.617, 84.473 and 150.930μM for shp2, shp1, PTP1B, HePTP, DEP1, CD45 and LAR respectively). Inhibits EGF-induced Erk1/2 activation in HEK293

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

Pubchem Sid

528766330

Canonical Smiles

C1=CC2=C(C=C(C(=C2N=C1)O)N=NC3=CC4=C(C=C3)C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O

IUPAC Name

8-hydroxy-7-[(6-sulfonaphthalen-2-yl)diazenyl]quinoline-5-sulfonic acid

InChIKey

XGMFVZOKHBRUTL-UHFFFAOYSA-N

INCHI

1S/C19H13N3O7S2/c23-19-16(10-17(31(27,28)29)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30(24,25)26)6-4-11(12)8-13/h1-10,23H,(H,24,25,26)(H,27,28,29)

Isomeric SMILES

C1=CC2=C(C=C(C(=C2N=C1)O)N=NC3=CC4=C(C=C3)C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O

Molecular Weight

459.45

Reaxy-Rn

464616

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=464616&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives
        • Level5 Naphthalene sulfonates
          • Level6 2-naphthalene sulfonates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Naphthalene sulfonates
• Direct Parent: 2-naphthalene sulfonates
• Alternative Parents: 2-naphthalene sulfonic acids and derivatives 8-hydroxyquinolines 1-sulfo,2-unsubstituted aromatic compounds Phenols Pyridines and derivatives Sulfonyls Organosulfonic acids Heteroaromatic compounds Azo compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-naphthalene sulfonic acid or derivatives - 2-naphthalene sulfonate - 8-hydroxyquinoline - Quinoline - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Phenol - Pyridine - Heteroaromatic compound - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azo compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• 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

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 22.97, Max Conc. mM: 50; Solvent:DMSO, Max Conc. mg/mL: 9.19, Max Conc. mM: 20
• Molecular Weight: 459.500 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 459.019 Da
• Monoisotopic Mass: 459.019 Da
• Topological Polar Surface Area: 183.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 883.000
• 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: 1