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 분자식: C₂₇H₂₅N₃O₄S₂ 분자량: 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

동의어

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

사양 및 순도

Moligand™, ≥97%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Inhibitor of sphingosine kinase 1;Inhibitor of sphingosine kinase 2

순수함

≥97%

이름과 식별자

Pubchem Sid

528765554

정식 스마일

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

이성체 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 번호

122314

분자량

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

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

관련 대상(인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 51.96, Max Conc. mM: 100
• 분자량: 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