T2AA - ≥98% , CAS No.1380782-27-3

CAS: 1380782-27-3 Cat. No.: T275562 Molecular Weight: 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

Overview

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

Specifications

Synonyms

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

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Note

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.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504772004
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772004
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)C[C@@H](CO)N)I
• PubChem CID: 71185540
• Molecular Weight: 511.09

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 100 mM
• Molecular Weight: 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