MP A08 - Moligand™, ≥97% , Inhibitor of sphingosine kinase 1;Inhibitor of sphingosine kinase 2, CAS No.219832-49-2, Inhibitor of sphingosine kinase 1;Inhibitor of sphingosine kinase 2

CAS: 219832-49-2 Cat. No.: M288047 Molecular Weight: 519.64

GRADE & PURITY Moligand™, ≥97%

Synonyms

NSC 122314 | 4-Methyl-N-[2-[[[2-[[(4-methylphenyl)sulfonyl]amino]phenyl]imino]methyl]phenyl]benzenesulfonamide | MP-A08

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

NSC 122314 | 4-Methyl-N-[2-[[[2-[[(4-methylphenyl)sulfonyl]amino]phenyl]imino]methyl]phenyl]benzenesulfonamide | MP-A08

Specifications & Purity

Moligand™, ≥97%

Biochemical and Physiological Mechanisms

Selective ATP competitive sphingosine kinase 2 and 1 (SphK2/1) inhibitor (Kivalues are 6.9 and 27μM, respectively). Exhibits selectivity for SphK 1 and 2 over other kinases. Inhibits cellular S1P production and increases sphingosine and ceramide levelsin

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.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of sphingosine kinase 1;Inhibitor of sphingosine kinase 2

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C=NC3=CC=CC=C3NS(=O)(=O)C4=CC=C(C=C4)C
• IUPAC Name: 4-methyl-N-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]iminomethyl]phenyl]benzenesulfonamide
• InChIKey: FLDBNMYJUMAXDQ-UHFFFAOYSA-N
• INCHI: 1S/C27H25N3O4S2/c1-20-11-15-23(16-12-20)35(31,32)29-25-8-4-3-7-22(25)19-28-26-9-5-6-10-27(26)30-36(33,34)24-17-13-21(2)14-18-24/h3-19,29-30H,1-2H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C=NC3=CC=CC=C3NS(=O)(=O)C4=CC=C(C=C4)C
• NSC Number: 122314
• Molecular Weight: 519.64
• Reaxy-Rn: 18184533
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18184533&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds
• Direct Parent: P-toluenesulfonamides
• Alternative Parents: Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds Organosulfonamides Aminosulfonyl compounds Shiff bases Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-toluenesulfonamide - Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Shiff base - Aldimine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Imine - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group.
• 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)

SPHK2 Tchem Sphingosine kinase 2 (1 Activities)

Discover Target: SPHK2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SPHK1 Tchem Sphingosine kinase 1 (1 Activities)

Discover Target: SPHK1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SPHK2 Tchem Sphingosine kinase 2 (1579 Activities)

Discover Target: SPHK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 51.96, Max Conc. mM: 100
• Molecular Weight: 519.600 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 519.129 Da
• Monoisotopic Mass: 519.129 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 925.000
• 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