PR-104 - ≥97% , CAS No.851627-62-8

CAS: 851627-62-8 Cat. No.: P649370 Fórmula: C₁₄H₂₀BrN₄O₁₂PS Peso molecular: 579.27 PubChem CID: 11455973

CALIDAD & PUREZA ≥97%

Synonyms

PR 104|((2-BROMOETHYL)-2,4-DINITRO-6-(((2-(PHOSPHONOOXY)ETHYL)AMINO)-CARBONYL)ANILINO)ETHYL METHANESULFONATE|Benzamide, 2-((2-bromoethyl)(2-((methylsulfonyl)oxy)ethyl)amino)-3,5- dinitro-N-(2-(phosphonooxy)ethyl)-|PR104|PR-104|2-[(2-bromoethyl)(2,4-dinitro-6-{[2-(phosphonooxy)ethyl]carbamoyl}phenyl)amino]ethyl methanesulfonate|2-[(2-Bromoethyl){2-[(methanesulfonyl)oxy]ethyl}amino]-3,5-dinitro-N-[2-(phosphonooxy)ethyl]benzene-1-carboximidic acid|2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl methanesulfonate|2-((2-Bromoethyl)(2,4-dinitro-6-((2-(phosphonooxy)ethyl)carbamoyl)phenyl)amino)ethyl methanesulfonate|PR 104 [WHO-DD]|((2-BROMOETHYL)-2,4-DINITRO-6-(((2-(PHOSPHONOOXY)ETHYL)AMINO)-CARBONYL)ANILINO)ETHYL METHANESULPHONATE

Storage

Protected from light,Argon charged,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

PR-104 is a selective hypoxia-activated DNA cross-linking agent and can be used for the research of multiple tumor xenograft models. PR-104, as a nitrogen mustard pre-proagent, is converted efficiently to the more lipophilic dinitrobenzamide mustards alcohol PR-104A.

In Vitro

PR-104 (80 μM; 1 hour; SiHa cells) shows greater suppression of radiation-induced DNA single-strand breaks under hypoxic than aerobic conditions. PR-104 (100 μM; 1 hour; SiHa cells) results in phosphorylation of Ser139 of histone H2AX (gH2AX). PR-104 (0.266 mmol/kg; 18 h; SiHa cells) shows activity against hypoxic cells after irradiation. PR-104 varies in potency between cell lines, with the lowest IC 50 (0.51 μmol/L) in H460 cells and highest (7.3 μmol/L) in PC3 prostate cells. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

PR-104 (0.56 mmol/kg; i.v. or i.p.; 0~2 hours) makes the plasma area under the curve. PR-104 (0.23 mmol/kg; i.p.; 100 days) shows antitumor activity . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: CD-1nu/nu mice Dosage: 0.56 mmol/kg (Pharmacokinetics Analysis) Administration: I.v. or i.p. Result: The plasma area under the curve. Animal Model: CD1-Foxn1nu mice Dosage: 0.23 mmol/kg Administration: I.p. Result: Showed antitumor activity.

Form:Solid

Especificaciones

Sinónimos

PR 104 | ((2-BROMOETHYL)-2,4-DINITRO-6-(((2-(PHOSPHONOOXY)ETHYL)AMINO)-CARBONYL)ANILINO)ETHYL METHANESULFONATE | Benzamide, 2-((2-bromoethyl)(2-((methylsulfonyl)oxy)ethyl)amino)-3,5- dinitro-N-(2-(phosphonooxy)ethyl)- | PR104 | PR-104 | 2-[(2-bromoethyl)(2,4-dinitro-6-{[2-(phosphonooxy)ethyl]carbamoyl}phenyl)amino]ethyl methanesulfona Show more

Especificaciones y pureza

≥97%

Mecanismos bioquímicos y fisiológicos

PR-104 is a selective hypoxia-activated DNA cross-linking agent and can be used for the research of multiple tumor xenograft models. PR-104, as a nitrogen mustard pre-proagent, is converted efficiently to the more lipophilic dinitrobenzamide mustards alco

Condiciones de almacenamiento de almacenamiento

Protected from light,Argon charged,Store at -80°C

Enviado en

Dry ice packs + Cold packs

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

Tipo de acción

INHIBITOR

Pureza

≥97%

Nombres e identificadores

Sonrisas canónicas

CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCCOP(=O)(O)O

IUPAC Name

2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl methanesulfonate

InChIKey

GZSOKPMDWVRVMG-UHFFFAOYSA-N

INCHI

1S/C14H20BrN4O12PS/c1-33(28,29)31-7-5-17(4-2-15)13-11(14(20)16-3-6-30-32(25,26)27)8-10(18(21)22)9-12(13)19(23)24/h8-9H,2-7H2,1H3,(H,16,20)(H2,25,26,27)

Isómeros SMILES

CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCCOP(=O)(O)O

CAS alternativo

851627-62-8

PubChem CID

11455973

Términos de entrada MeSH

PR-104

Peso molecular

579.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitroanilines
• Alternative Parents: Anthranilamides 2-aminobenzamides Nitrobenzenes Phosphoethanolamines Nitroaromatic compounds Dialkylarylamines Benzoyl derivatives Monoalkyl phosphates Sulfonic acid esters Organosulfonic acid esters Vinylogous amides Sulfonyls Methanesulfonates Secondary carboxylic acid amides Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organobromides Organic zwitterions Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitroaniline - Anthranilamide - 2-aminobenzamide - Aminobenzoic acid or derivatives - Aminobenzamide - Nitrobenzene - Benzoic acid or derivatives - Benzamide - Nitroaromatic compound - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Phosphoethanolamine - Benzoyl - Monoalkyl phosphate - Alkyl phosphate - Organosulfonic acid ester - Sulfonic acid ester - Phosphoric acid ester - Organic phosphoric acid derivative - Vinylogous amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Methanesulfonate - Organic nitro compound - Tertiary amine - Secondary carboxylic acid amide - C-nitro compound - Carboxamide group - Amino acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Alkyl halide - Alkyl bromide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro 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

Propiedades químicas y físicas

• Solubilidad: DMSO : 100 mg/mL (172.63 mM; Need ultrasonic) H2O : 31.25 mg/mL (53.95 mM; ultrasonic and warming and heat to 60°C)
• Peso molecular: 579.300 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 12
• Exact Mass: 577.972 Da
• Monoisotopic Mass: 577.972 Da
• Topological Polar Surface Area: 242.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 839.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?80 °C, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.

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

The CAS Number is 851627-62-8, the molecular formula is C14H20BrN4O12PS, and the molecular weight is 579.27 g/mol. InChIKey GZSOKPMDWVRVMG-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.