U0126-EtOH - ≥97% , CAS No.1173097-76-1

CAS: 1173097-76-1 Cat. No.: U127670 분자식: C₁₈H₁₆N₆S₂.C₂H₆O 분자량: 426.56 PubChem CID: 16220066

GRADE & PURITY ≥97%

Synonyms

U0126 monoethanolate, >=98% (HPLC), powder | (2Z,3Z)-Bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile--ethanol (1/1) | 1173097-76-1 | U0126-EtOH | (2Z,3Z)-2,3-bis(amino((2-aminophenyl)thio)methylene)succinonitrile ethanol | U0126.EtOH | SCHEM

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

U0126-EtOH is a highly selective inhibitor of MEK1/2 with IC50 of 0.07 μM/0.06 μM in cell-free assays, 100-fold higher affinity for ΔN3-S218E/S222D MEK than PD98059.

Specifications

동의어

U0126 monoethanolate, >=98% (HPLC), powder | (2Z,3Z)-Bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile--ethanol (1/1) | 1173097-76-1 | U0126-EtOH | (2Z,3Z)-2,3-bis(amino((2-aminophenyl)thio)methylene)succinonitrile ethanol | U0126.EtOH | SCHEM

사양 및 순도

≥97%

생화학 및 생리적 메커니즘

U0126-EtOH functionally antagonizes AP- 1 transcriptional activity and blocks the production of a variety of cytokines and metalloproteinases involved in the inflammatory response. U0126-EtOH inhibits T cell proliferation in response to antigenic stimulat

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥97%

이름과 식별자

• Pubchem Sid: 528767563
• 정식 스마일: CCO.C1=CC=C(C(=C1)N)SC(=C(C#N)C(=C(N)SC2=CC=CC=C2N)C#N)N
• IUPAC Name: (2Z,3Z)-2,3-bis[amino-(2-aminophenyl)sulfanylmethylidene]butanedinitrile;ethanol
• InChIKey: CFQULUVMLGZVAF-OYJDLGDISA-N
• INCHI: 1S/C18H16N6S2.C2H6O/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22;1-2-3/h1-8H,21-24H2;3H,2H2,1H3/b17-11+,18-12+
• 이성체 SMILES: CCO.C1=CC=C(C(=C1)N)S/C(=C(/C(=C(/SC2=CC=CC=C2N)\N)/C#N)\C#N)/N
• PubChem CID: 16220066
• 분자량: 426.56

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • 분류 Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• 분류: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Aniline and substituted anilines Ketene acetals Sulfenyl compounds Nitriles Primary alcohols Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Aryl thioether - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Ketene acetal or derivatives - Carbonitrile - Nitrile - Sulfenyl compound - Alcohol - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Primary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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

화학 및 물리적 특성

• 용해성: DMSO ≥83mg/mL Water <1.2mg/mL Ethanol <1.2mg/mL
• 분자량: 426.600 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 426.13 Da
• Monoisotopic Mass: 426.13 Da
• Topological Polar Surface Area: 222.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 612.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 2

XLogP3