S3I-201 - ≥96% , CAS No.501919-59-1

CAS: 501919-59-1 Cat. No.: S129625 Fórmula: C₁₆H₁₅NO₇S Peso molecular: 365.36 PubChem CID: 252682

GRAU & PUREZA ≥96%

Synonyms

NSC 74859 | AKOS016366328 | Q-103549 | SCHEMBL4456216 | 2-Hydroxy-4-(((4-methylphenyl)sulfonyloxy)acetyl)amino)-benzoic acid | CHEBI:91224 | S31-201 | AC-32045 | EX-A342 | S3I201 | s-3i-201 | S3I-201 | MLS002701911 | GLG-302 | S3I 201 | JG1E8503OI | NCGC0

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Visão geral

S3I-201 (NSC 74859) effectively inhibits the DNA binding activity of STAT3 with IC50 of 86 μM, but has low inhibitory activity on STAT1 and STAT5.

S2I-201 is a small molecule inhibitor that provides a pathway to rational combination therapies for Melanoma.

Especificações

Sinónimos

NSC 74859 | AKOS016366328 | Q-103549 | SCHEMBL4456216 | 2-Hydroxy-4-(((4-methylphenyl)sulfonyloxy)acetyl)amino)-benzoic acid | CHEBI:91224 | S31-201 | AC-32045 | EX-A342 | S3I201 | s-3i-201 | S3I-201 | MLS002701911 | GLG-302 | S3I 201 | JG1E8503OI | NCGC0

Especificações e pureza

≥96%

Mecanismos bioquímicos e fisiológicos

NSC 74859 (S3I-201) inhibits Stat3-Stat3 complex formation and Stat3 DNA-binding (IC50 =86 ±33μM) and transcriptional activities. Furthermore, S31-201 inhibits growth and induces apoptosis preferentially in tumor cells that contain persistently

Condições de armazenamento de armazenamento

Store at -20°C,Argon charged

Enviado em

Ice chest + Ice pads

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

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

≥96%

Nomes e identificadores

Pubchem Sid

504758127

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758127

Sorrisos canónicos

CC1=CC=C(C=C1)S(=O)(=O)OCC(=O)NC2=CC(=C(C=C2)C(=O)O)O

IUPAC Name

2-hydroxy-4-[[2-(4-methylphenyl)sulfonyloxyacetyl]amino]benzoic acid

InChIKey

HWNUSGNZBAISFM-UHFFFAOYSA-N

INCHI

1S/C16H15NO7S/c1-10-2-5-12(6-3-10)25(22,23)24-9-15(19)17-11-4-7-13(16(20)21)14(18)8-11/h2-8,18H,9H2,1H3,(H,17,19)(H,20,21)

SMILES isoméricas

CC1=CC=C(C=C1)S(=O)(=O)OCC(=O)NC2=CC(=C(C=C2)C(=O)O)O

WGK Alemanha

3

PubChem CID

252682

Peso molecular

365.36

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: p-Methylbenzenesulfonates Benzenesulfonate esters Tosyl compounds Salicylic acids Anilides Arylsulfonic acids and derivatives Benzenesulfonyl compounds Benzoic acids N-arylamides Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organosulfonic acid esters Vinylogous acids Sulfonyls Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - P-methylbenzenesulfonate - Benzenesulfonate ester - Salicylic acid - Benzenesulfonate - Tosyl compound - Salicylic acid or derivatives - Hydroxybenzoic acid - Arylsulfonic acid or derivatives - Benzoic acid - Anilide - Benzenesulfonyl group - N-arylamide - Benzoyl - Toluene - 1-hydroxy-4-unsubstituted benzenoid - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Organosulfonic acid ester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Vinylogous acid - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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)

STAT3 Tchem Signal transducer and activator of transcription 3 (3313 Activities)

Discover Target: STAT3

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

PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

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

Huh-7 (12904 Activities)

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MDA-MB-468 (9477 Activities)

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A549 (127892 Activities)

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

SNU-398 (481 Activities)

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HepG2 (196354 Activities)

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MDA-MB-435 (38290 Activities)

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MDA-MB-231 (73002 Activities)

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FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

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

POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

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

POLH Tchem DNA polymerase eta (21678 Activities)

Discover Target: POLH

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

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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SNU-449 (154 Activities)

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SNU-475 (119 Activities)

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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

CTDSP1 Tchem Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (1031 Activities)

Discover Target: CTDSP1

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

SIRT5 Tchem NAD-dependent protein deacylase sirtuin-5, mitochondrial (1056 Activities)

Discover Target: SIRT5

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

Alvos associados (não humanos)

tat Human immunodeficiency virus type 1 Tat protein (75 Activities)

Discover Target: tat

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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NIH3T3 (5395 Activities)

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Stat1 Signal transducer and activator of transcription 1 (5 Activities)

Discover Target: Stat1

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Phosphoglycerate kinase, glycosomal (2184 Activities)

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clpP ATP-dependent Clp protease proteolytic subunit (245 Activities)

Discover Target: clpP

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

Stat3 Signal transducer and activator of transcription 1/ 3 (13 Activities)

Discover Target: Stat3

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO 73 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• Sensibilidade: Moisture sensitive
• Peso molecular: 365.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 365.057 Da
• Monoisotopic Mass: 365.057 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 578.000
• 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