Ethaselen - Moligand™, ≥98% , CAS No.217798-39-5

CAS: 217798-39-5 Cat. No.: E651838 Summenformel: C₁₆H₁₂N₂O₂Se₂ Molekulargewicht: 422.20 PubChem CID: 10387485

GRADE & PURITY Moligand™, ≥98%

Synonyms

1,2-Benzisoselenazol-3(2H)-one, 2,2'-(1,2-ethanediyl)bis- | ethaselen | UNII-4Q2EZS1IWG | EX-A5107 | 2,2'-(1,2-ETHANEDIYL)BIS(1,2-BENZISOSELENAZOL-3(2H)-ONE) | HY-116749 | Compound eb | SCHEMBL3561403 | 4Q2EZS1IWG | (1,2-bis(1,2-benzisoselenazolone-3(2H)-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Ethaselen (BBSKE) is a selective thioredoxin reductase (TrxR) inhibitor with IC50s of 0.5 and 0.35 μM for the wild-type human TrxR1 and rat TrxR1, respectively. Ethaselen specifically binds to the unique selenocysteine-cysteine redox pair in the C-terminal active site of mammalian TrxR1. Ethaselen, an organoselenium compound, is a potent antitumor candidate that exerts potent inhibition on non-small cell lung cancer (NSCLC) by targeting TrxR.

Specifications

Synonyme

1,2-Benzisoselenazol-3(2H)-one, 2,2'-(1,2-ethanediyl)bis- | ethaselen | UNII-4Q2EZS1IWG | EX-A5107 | 2,2'-(1,2-ETHANEDIYL)BIS(1,2-BENZISOSELENAZOL-3(2H)-ONE) | HY-116749 | Compound eb | SCHEMBL3561403 | 4Q2EZS1IWG | (1,2-bis(1,2-benzisoselenazolone-3(2H)-

Spezifikationen & Reinheit

Moligand™, ≥98%

Biochemische und physiologische Mechanismen

Ethaselen (BBSKE) is an orally active, selective thioredoxin reductase (TrxR) inhibitor with IC 50 s of 0.5 and 0.35 μM for the wild-type human TrxR1 and rat TrxR1, respectively. Ethaselen specifically binds to the unique selenocysteine-cysteine redox pai

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 528764420
• Kanonisches Lächeln: C1=CC=C2C(=C1)C(=O)N([Se]2)CCN3C(=O)C4=CC=CC=C4[Se]3
• IUPAC Name: 2-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethyl]-1,2-benzoselenazol-3-one
• InChIKey: SFFSGPCYJCMDJM-UHFFFAOYSA-N
• INCHI: 1S/C16H12N2O2Se2/c19-15-11-5-1-3-7-13(11)21-17(15)9-10-18-16(20)12-6-2-4-8-14(12)22-18/h1-8H,9-10H2
• Isomere SMILES: C1=CC=C2C(=C1)C(=O)N([Se]2)CCN3C(=O)C4=CC=CC=C4[Se]3
• Alternative CAS-Nummer: 217798-39-5
• PubChem CID: 10387485
• MeSH-Eintrag: (1,2-bis(1,2-benzisoselenazolone-3(2H)-ketone))ethane;BBSKE cpd;ethaselen
• Molekulargewicht: 422.20

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenoids
• Alternative Parents: Selenazoles Heteroaromatic compounds Lactams Azacyclic compounds Organoselenium compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenoid - Heteroaromatic compound - 1,2-selenazole - Azole - Lactam - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organoselenium compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings.
• 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

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GSR Tclin Glutathione reductase (335 Activities)

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Calu-1 (518 Activities)

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CCRF-CEM (65223 Activities)

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DU-145 (51482 Activities)

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HT-29 (80576 Activities)

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LoVo (4724 Activities)

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MCF7 (126967 Activities)

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PC-3 (62116 Activities)

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A549 (127892 Activities)

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MIA PaCa-2 (5949 Activities)

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HeLa (62764 Activities)

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184B5 (172 Activities)

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BEAS-2B (690 Activities)

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L929 (3802 Activities)

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TRXR Thioredoxin reductase (20 Activities)

Discover Target: TRXR

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : 12.5 mg/mL (29.61 mM; ultrasonic and warming and heat to 60°C)
• Molekulargewicht: 422.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 423.923 Da
• Monoisotopic Mass: 423.923 Da
• Topological Polar Surface Area: 40.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 431.000
• 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

XLogP3