JA2131 - ≥99% , CAS No.6505-99-3

CAS: 6505-99-3 Cat. No.: J650902 分子式: C₁₃H₁₉N₅O₂S₂ 分子量: 341.45 PubChem CID: 4361023

GRADE & PURITY ≥99%

Synonyms

EX-A5812 | DTXSID10402359 | NSC98003 | NSC-98003 | HY-137924 | SCHEMBL24559257 | JA2131 | 1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

JA2131 is a small molecular inhibitor of Poly(ADP-ribose) Glycohydrolase (PARG) ( IC 50 =0.4 μM). JA2131 regulate DNA damage responses, causes replication fork stalling and cancer cell death.

In Vitro

JA2131 (10 mM; 1-2 h) induces hyperPARylation of PARP1 in PC3 cells. JA2131 (10 μM; 2 wk) inhibits colony formation of MCF-7, PC3, and MDA-MB-231 cells, and (0.1 μM-1 mM; 72 h) shows cytotoxicity to inhibit MRC-50 cells with an IC 50 value of 132 μM. JA2131 (5 μM; 72 h) inhibits PC3, and A172 glioblastoma cells viability. JA2131 (10 μM; 2 h) could be acting at the replication fork in HeLa cells. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Cell Viability AssayCell Line: PC3, and A172 glioblastoma cells Concentration: 0.1 μM-10 mM Incubation Time: 72 hours Result: Inhibited cell viability with IC50s of 33.05 μM (PC3 cells) and 55.34 μM (A172 cells), respectively.

Form:Solid

Specifications

同義語

EX-A5812 | DTXSID10402359 | NSC98003 | NSC-98003 | HY-137924 | SCHEMBL24559257 | JA2131 | 1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one

仕様と純度

≥99%

生化学的・生理学的メカニズム

JA2131 is a small molecular inhibitor of Poly(ADP-ribose) Glycohydrolase (PARG) ( IC 50 =0.4 μM). JA2131 regulate DNA damage responses, causes replication fork stalling and cancer cell death.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

純度

≥99%

名前と識別子

• カノニカル・スマイル: CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SCCN3CCOCC3
• IUPAC Name: 1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
• InChIKey: XHNSOGDMSSHQFY-UHFFFAOYSA-N
• INCHI: 1S/C13H19N5O2S2/c1-16-10-9(11(21)17(2)13(16)19)14-12(15-10)22-8-5-18-3-6-20-7-4-18/h3-8H2,1-2H3,(H,14,15)
• 異性体SMILES: CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SCCN3CCOCC3
• 代替CAS番号: 6505-99-3
• PubChem CID: 4361023
• NSC番号: 98003
• 分子量: 341.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Purinones
• Alternative Parents: Purinethiones Alkylarylthioethers Pyrimidones Pyrimidinethiones Morpholines Thiolactams Heteroaromatic compounds Imidazoles Ureas Trialkylamines Sulfenyl compounds Azacyclic compounds Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purinethione - Purinone - Aryl thioether - Pyrimidinethione - Pyrimidone - Alkylarylthioether - Morpholine - Oxazinane - Pyrimidine - Heteroaromatic compound - Imidazole - Azole - Thiolactam - Tertiary amine - Urea - Tertiary aliphatic amine - Thioether - Sulfenyl compound - Dialkyl ether - Ether - Azacycle - Oxacycle - Amine - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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

化学的性質と物理的性質

• 分子量: 341.500 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 341.098 Da
• Monoisotopic Mass: 341.098 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 446.000
• 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

よくある質問

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 6505-99-3, the molecular formula is C13H19N5O2S2, and the molecular weight is 341.45 g/mol. InChIKey XHNSOGDMSSHQFY-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.