CAY10575 - ≥95% , CAS No.916985-21-2

CAS: 916985-21-2 Cat. No.: C276149 Peso molecular: 487.54

GRADE & PURITY ≥95%

Synonyms

CAY 10575 | HMS3229L15 | 5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-[(4-methanesulfonylphenyl)methoxy]thiophene-2-carboxamide | HY-111135 | Q27165918 | BMCL191018 Compound 39 | IKK2-IN-3 | 5-(5,6-Dimethoxy-1H-benzimidazol-1-yl)-3-{[4-(methanesulfonyl)phe

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Descripción general

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Sinónimos

CAY 10575 | HMS3229L15 | 5-(5, 6-dimethoxy-1H-1, 3-benzodiazol-1-yl)-3-[(4-methanesulfonylphenyl)methoxy]thiophene-2-carboxamide | HY-111135 | Q27165918 | BMCL191018 Compound 39 | IKK2-IN-3 | 5-(5, 6-Dimethoxy-1H-benzimidazol-1-yl)-3-{[4-(methanesulfonyl)phe

Especificaciones y pureza

≥95%

Mecanismos bioquímicos y fisiológicos

IKK-ε inhibitor (IC 50 = 15.8 µM). Benzimidazole derivative.

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Desiccated

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C2C(=C1)N=CN2C3=CC(=C(S3)C(=O)N)OCC4=CC=C(C=C4)S(=O)(=O)C)OC
• IUPAC Name: 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methylsulfonylphenyl)methoxy]thiophene-2-carboxamide
• InChIKey: YYZTVTZCYVZGRB-UHFFFAOYSA-N
• INCHI: 1S/C22H21N3O6S2/c1-29-17-8-15-16(9-18(17)30-2)25(12-24-15)20-10-19(21(32-20)22(23)26)31-11-13-4-6-14(7-5-13)33(3,27)28/h4-10,12H,11H2,1-3H3,(H2,23,26)
• Isómeros SMILES: COC1=C(C=C2C(=C1)N=CN2C3=CC(=C(S3)C(=O)N)OCC4=CC=C(C=C4)S(=O)(=O)C)OC
• Peso molecular: 487.54
• Reaxy-Rn: 10605484
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10605484&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Benzenesulfonyl compounds Thiophene carboxamides Anisoles 2-heteroaryl carboxamides 2,3,5-trisubstituted thiophenes Alkyl aryl ethers N-substituted imidazoles Sulfones Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonyl group - Benzimidazole - 2-heteroaryl carboxamide - Anisole - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - Alkyl aryl ether - N-substituted imidazole - Monocyclic benzene moiety - Benzenoid - Thiophene - Imidazole - Azole - Sulfonyl - Sulfone - Heteroaromatic compound - Primary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Ether - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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

Objetivos asociados (humanos)

IKBKB Tchem Inhibitor of nuclear factor kappa B kinase beta subunit (5554 Activities)

Discover Target: IKBKB

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

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

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

IKBKE Tchem Inhibitor of nuclear factor kappa B kinase epsilon subunit (3311 Activities)

Discover Target: IKBKE

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in DMSO to 10 mM
• Peso molecular: 487.600 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 487.087 Da
• Monoisotopic Mass: 487.087 Da
• Topological Polar Surface Area: 159.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 785.000
• 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