TRi-1 - ≥99% , CAS No.246020-68-8

CAS: 246020-68-8 Cat. No.: T412286 Summenformel: C₁₂H₉ClN₂O₅S Molekulargewicht: 328.73 PubChem CID: 2801235

QUALITÄT & REINHEIT ≥99%

Synonyms

HUN20688 | TXNRD1 inhibitor 1 | 2-​[(4-​Chlorophenyl)​sulfonyl]​-​6-​methoxy-​3-​nitro-pyridine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Information

TRi-1 TRi-1 (HUN20688, TXNRD1 inhibitor 1) is a potent, specific and irreversible cytosolic thioredoxin reductase 1 (TXNRD1) inhibitor with IC50 of 12 nM. TRi-1 exhibits anti-cancer activity while having little mitochondrial toxicity.

Spezifikationen

Synonyme

HUN20688 | TXNRD1 inhibitor 1 | 2-​[(4-​Chlorophenyl)​sulfonyl]​-​6-​methoxy-​3-​nitro-pyridine

Spezifikationen & Reinheit

≥99%

Biochemische und physiologische Mechanismen

TRi-1 (HUN20688, TXNRD1 inhibitor 1) is a potent, specific and irreversible cytosolic thioredoxin reductase 1 (TXNRD1) inhibitor with IC50 of 12 nM. TRi-1 exhibits anti-cancer activity while having little mitochondrial toxicity.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

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

Reinheit

≥99%

Produkteigenschaften

ALogP

3.402

Rotationsfähige Bindung

4

Namen und Kennungen

Pubchem Sid

488194049

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488194049

Kanonisches Lächeln

COC1=NC(=C(C=C1)[N+](=O)[O-])S(=O)(=O)C2=CC=C(C=C2)Cl

IUPAC Name

2-(4-chlorophenyl)sulfonyl-6-methoxy-3-nitropyridine

InChIKey

PRKWNRUVAZZHPH-UHFFFAOYSA-N

INCHI

1S/C12H9ClN2O5S/c1-20-11-7-6-10(15(16)17)12(14-11)21(18,19)9-4-2-8(13)3-5-9/h2-7H,1H3

Isomere SMILES

COC1=NC(=C(C=C1)[N+](=O)[O-])S(=O)(=O)C2=CC=C(C=C2)Cl

PubChem CID

2801235

Molekulargewicht

328.73

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Nitroaromatic compounds Chlorobenzenes Alkyl aryl ethers Pyridines and derivatives Aryl chlorides Sulfones Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonyl group - Nitroaromatic compound - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Sulfone - Sulfonyl - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Azacycle - Propargyl-type 1,3-dipolar organic compound - Ether - Organic oxoazanium - Organosulfur compound - Organochloride - Organonitrogen compound - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl 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

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HSP90AA1 Tchem Heat shock protein HSP 90-alpha (1 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

VDR Tclin Vitamin D receptor (26531 Activities)

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S1PR4 Tclin Sphingosine 1-phosphate receptor Edg-6 (1041 Activities)

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

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JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)

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HSP90AA1 Tchem Heat shock protein HSP 90-alpha (4115 Activities)

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S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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HEK293 (82097 Activities)

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HepG2 (196354 Activities)

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SLC5A7 Tchem High-affinity choline transporter (1462 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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HTT Tchem Huntingtin (19182 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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SNCA Tchem Alpha-synuclein (10960 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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GMNN Tbio Geminin (128009 Activities)

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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

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microRNA 21 (64692 Activities)

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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)

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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)

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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

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Mapk1 MAP kinase ERK2 (650 Activities)

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Plasmodium falciparum (966862 Activities)

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Schistosoma japonicum (780 Activities)

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Schistosoma mansoni (6170 Activities)

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INS1 (2867 Activities)

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Npsr1 Neuropeptide S receptor (260 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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TGR Thioredoxin glutathione reductase (28579 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

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NS1 Nonstructural protein 1 (33327 Activities)

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RPL19A 60S ribosomal protein L19-A (106 Activities)

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HSP90 (947 Activities)

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vpr Aberrant vpr protein (14595 Activities)

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Schistosoma haematobium (58 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 28 mg/mL warmed with 50ºC Water: bath (85.17 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/ml) Maximale Löslichkeit: 28
• DMSO (mM) Maximale Löslichkeit: 85.1762844887902
• Wasser (mg/ml) Maximale Löslichkeit: ＜1
• Molekulargewicht: 328.730 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 327.992 Da
• Monoisotopic Mass: 327.992 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 467.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 246020-68-8, the molecular formula is C12H9ClN2O5S, and the molecular weight is 328.73 g/mol. InChIKey PRKWNRUVAZZHPH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.