J14 - Moligand™,≥97% , CAS No.1043854-13-2

CAS: 1043854-13-2 Cat. No.: J651908 분자식: C₂₈H₂₅ClN₄O₂S 분자량: 517.04

GRADE & PURITY Moligand™, ≥97%

Synonyms

4-(((4-(4-(2-Chlorophenyl)piperazin-1-yl)-6-phenylpyrimidin-2-yl)thio)methyl)benzoic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

J14 is a reversible sulfiredoxin inhibitor with an IC50 of 8.1 μM. J14 induces oxidative stress (intracellular ROS accumulation) by inhibiting sulfiredoxin, leading to cytotoxicity and cancer cell death.

Specifications

동의어

4-(((4-(4-(2-Chlorophenyl)piperazin-1-yl)-6-phenylpyrimidin-2-yl)thio)methyl)benzoic acid

사양 및 순도

Moligand™,≥97%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

등급

Moligand™

작업 유형

ACTIVATOR

순수함

≥97%

이름과 식별자

• 정식 스마일: C1CN(CCN1C2=CC=CC=C2Cl)C3=NC(=NC(=C3)C4=CC=CC=C4)SCC5=CC=C(C=C5)C(=O)O
• IUPAC Name: 4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
• InChIKey: RSHUJZXWKLIBRE-UHFFFAOYSA-N
• INCHI: 1S/C28H25ClN4O2S/c29-23-8-4-5-9-25(23)32-14-16-33(17-15-32)26-18-24(21-6-2-1-3-7-21)30-28(31-26)36-19-20-10-12-22(13-11-20)27(34)35/h1-13,18H,14-17,19H2,(H,34,35)
• 이성체 SMILES: C1CN(CCN1C2=CC=CC=C2Cl)C3=NC(=NC(=C3)C4=CC=CC=C4)SCC5=CC=C(C=C5)C(=O)O
• 분자량: 517.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Phenylpiperazines N-arylpiperazines Benzoic acids Aniline and substituted anilines Dialkylarylamines Benzoyl derivatives Alkylarylthioethers Aminopyrimidines and derivatives Chlorobenzenes Imidolactams Aryl chlorides Heteroaromatic compounds Amino acids Sulfenyl compounds Azacyclic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives Organooxygen compounds Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - 4-phenylpyrimidine - N-arylpiperazine - Benzoic acid or derivatives - Benzoic acid - Aryl thioether - Benzoyl - Dialkylarylamine - Aniline or substituted anilines - Aminopyrimidine - Alkylarylthioether - Chlorobenzene - Halobenzene - Imidolactam - Benzenoid - 1,4-diazinane - Monocyclic benzene moiety - Piperazine - Aryl halide - Aryl chloride - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Tertiary amine - Carboxylic acid derivative - Thioether - Carboxylic acid - Sulfenyl compound - Azacycle - Hydrocarbon derivative - Organohalogen compound - Organochloride - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

화학 및 물리적 특성

• 용해성: DMSO : ≥ 125 mg/mL (241.76 mM)
• 분자량: 517.000 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 516.139 Da
• Monoisotopic Mass: 516.139 Da
• Topological Polar Surface Area: 94.900 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 695.000
• 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

자주 묻는 질문

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.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

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 1043854-13-2, the molecular formula is C28H25ClN4O2S, and the molecular weight is 517.04 g/mol. InChIKey RSHUJZXWKLIBRE-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.