T2AA - ≥98% , CAS No.1380782-27-3

CAS: 1380782-27-3 Cat. No.: T275562 分子式: C₁₅H₁₅I₂NO₃ 分子量: 511.09 PubChem CID: 71185540

GRADE & PURITY ≥98%

Synonyms

(βS)-β-Amino-4-(4-hydroxyphenoxy)-3,5-diiodobenzenpropanol

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

概要

Shipped at Room Temperature. Store at -20°C long term. Store under desiccating conditions.

Specifications

同義語

(βS)-β-Amino-4-(4-hydroxyphenoxy)-3,5-diiodobenzenpropanol

仕様と純度

≥98%

生化学的・生理学的メカニズム

Proliferating cell nuclear antigen (PCNA) inhibitor; inhibits PCNA/PIP-box peptide interaction (IC 50 = ~1 µM). Inhibits PCNA interaction with DNA polymerase\xa0δ and arrests cell growth in S-phase. Causes DNA replication stress by stalling DNA replicatio

保管条件

Store at -20°C,Desiccated

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。

注

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.

純度

≥98%

名前と識別子

パブケム・シド

504772004

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504772004

カノニカル・スマイル

C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(CO)N)I

IUPAC Name

4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol

InChIKey

NKOSKXJRVWVXRI-JTQLQIEISA-N

INCHI

1S/C15H15I2NO3/c16-13-6-9(5-10(18)8-19)7-14(17)15(13)21-12-3-1-11(20)2-4-12/h1-4,6-7,10,19-20H,5,8,18H2/t10-/m0/s1

異性体SMILES

C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)C[C@@H](CO)N)I

PubChem CID

71185540

分子量

511.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Amphetamines and derivatives Phenoxy compounds Phenol ethers Iodobenzenes Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Aryl iodides 1,2-aminoalcohols Primary alcohols Organopnictogen compounds Organoiodides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Amphetamine or derivatives - Phenoxy compound - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Phenol - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - 1,2-aminoalcohol - Ether - Organic nitrogen compound - Organoiodide - Organohalogen compound - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary alcohol - Primary amine - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Alcohol - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

関連ターゲット（人間）

LIG1 Tchem DNA ligase 1 (1 Activities)

Discover Target: LIG1

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

PCNA Tchem Proliferating cell nuclear antigen (1 Activities)

Discover Target: PCNA

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

U2OS (164939 Activities)

Explore this target

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

HeLa (62764 Activities)

Explore this target

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

LIG1 Tchem DNA ligase 1 (262 Activities)

Discover Target: LIG1

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in DMSO to 100 mM
• 分子量: 511.090 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 510.914 Da
• Monoisotopic Mass: 510.914 Da
• Topological Polar Surface Area: 75.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 301.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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 ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

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 1380782-27-3, the molecular formula is C15H15I2NO3, and the molecular weight is 511.09 g/mol. InChIKey NKOSKXJRVWVXRI-JTQLQIEISA-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.