TRi-1 - ≥99% , CAS No.246020-68-8

CAS: 246020-68-8 Cat. No.: T412286 Fórmula: C₁₂H₉ClN₂O₅S Peso molecular: 328.73 PubChem CID: 2801235

GRAU & PUREZA ≥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

Visão geral

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.

Especificações

Sinónimos

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

Especificações e pureza

≥99%

Mecanismos bioquímicos e fisiológicos

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.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥99%

Propriedades do produto

ALogP

3.402

Ligação rotativa

4

Nomes e identificadores

Pubchem Sid

488194049

Pubchem Sid Url

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

Sorrisos canónicos

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

SMILES isoméricas

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

PubChem CID

2801235

Peso molecular

328.73

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrição: 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

Alvos associados (humanos)

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

Discover Target: HSP90AA1

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

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

Discover Target: S1PR4

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

JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)

Discover Target: JAK2

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

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

Discover Target: HSP90AA1

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

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

Discover Target: S1PR1

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

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

Discover Target: GLP1R

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

HEK293 (82097 Activities)

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HepG2 (196354 Activities)

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SLC5A7 Tchem High-affinity choline transporter (1462 Activities)

Discover Target: SLC5A7

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

HTT Tchem Huntingtin (19182 Activities)

Discover Target: HTT

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

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

Discover Target: APEX1

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

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

Discover Target: BRCA1

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

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

Discover Target: EHMT2

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

SNCA Tchem Alpha-synuclein (10960 Activities)

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

Discover Target: MBNL1

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

microRNA 21 (64692 Activities)

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

Discover Target: APOBEC3G

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

ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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

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

Discover Target: USP1

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

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

Discover Target: RGS4

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

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

Discover Target: IDH1

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

CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)

Discover Target: CGA

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

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

Discover Target: WRN

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

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

Discover Target: TARDBP

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

Alvos associados (não humanos)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Plasmodium falciparum (966862 Activities)

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

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)

Discover Target: Npsr1

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

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

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

Discover Target: RPL19A

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

HSP90 (947 Activities)

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vpr Aberrant vpr protein (14595 Activities)

Discover Target: vpr

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Schistosoma haematobium (58 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 28 mg/mL warmed with 50ºC Water: bath (85.17 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/mL) Solubilidade máxima: 28
• DMSO (mM) Solubilidade máxima: 85.1762844887902
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 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

Perguntas frequentes

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.