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 Formule: C₂₇H₂₅N₃O₄S₂ Poids moléculaire: 519.64

GRADE & PURITY Moligand™, ≥97%

Synonyms

NSC 122314 | 4-Méthyl-N-[2-[[2-[(4-méthylphényl)sulfonyl]amino]phényl]imino]méthyl]phényl]benzènesulfonamide | MP-A08

Storage

Conserver à -20°C

Shipped In

Glacière + blocs de glace

Specifications

Synonymes

NSC 122314 | 4-Méthyl-N-[2-[[2-[(4-méthylphényl)sulfonyl]amino]phényl]imino]méthyl]phényl]benzènesulfonamide | MP-A08

Spécifications et pureté

Moligand™, ≥97%

Mécanismes biochimiques et physiologiques

Inhibiteur sélectif de la sphingosine kinase 2 et 1 (SphK2/1) compétitif à l'ATP (Kivalues de 6,9 et 27μM, respectivement). Présente une sélectivité pour les SphK 1 et 2 par rapport aux autres kinases. Inhibe la production cellulaire de S1P et augmente le

Conditions de stockage de stockage

Conserver à -20°C

Expédié en

Glacière + blocs de glace

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Inhibitor of sphingosine kinase 1;Inhibitor of sphingosine kinase 2

Pureté

≥97%

Noms et identifiants

Pubchem Sid

528765554

Sourires canoniques

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

Isomères 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

Numéro NSC

122314

Poids moléculaire

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
    • Classe Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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

Cibles associées (humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 51.96, Max Conc. mM: 100
• Poids moléculaire: 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