Thalidomide-O-amido-PEG4-C2-NH2 hydrochloride - ≥95%(HPLC) , CAS No.2245697-85-0

CAS: 2245697-85-0 Cat. No.: T288640 Molecular Weight: 587.02 EC Number: 961-882-9 PubChem CID: 134160247

GRADE & PURITY ≥95%(HPLC)

Synonyms

Thalidomide - linker 2 | N-(14-Amino-3,6,9,12-tetraoxatetradec-1-yl)-2-[[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]oxy]acetamide hydrochloride

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Application

PROTAC

Overview

Thalidomide-O-amido-PEG4-C2-NH2 hydrochloride, a synthesized E3 ligase ligand-linker conjugate that incorporates the Thalidomide based cereblon ligand and a linker, can be used in the synthesis of PROTACs。

Specifications

Synonyms

Thalidomide - linker 2 | N-(14-Amino-3, 6, 9, 12-tetraoxatetradec-1-yl)-2-[[2-(2, 6-dioxo-3-piperidinyl)-2, 3-dihydro-1, 3-dioxo-1H-isoindol-4-yl]oxy]acetamide hydrochloride

Specifications & Purity

≥95%(HPLC)

Biochemical and Physiological Mechanisms

Functionalized cereblon ligand for PROTAC®research and development; incorporates an E3 ligase ligand plus a PEG linker ready for conjugation to a target protein ligand. Part of a range of functionalized tool molecules for PROTAC R&D.This product has been

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥95%(HPLC)

Names and Identifiers

• Canonical Smiles: C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)OCC(=O)NCCOCCOCCOCCOCCN.Cl
• IUPAC Name: N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;hydrochloride
• InChIKey: YHQOQBFOLKFJJN-UHFFFAOYSA-N
• INCHI: 1S/C25H34N4O10.ClH/c26-6-8-35-10-12-37-14-15-38-13-11-36-9-7-27-21(31)16-39-19-3-1-2-17-22(19)25(34)29(24(17)33)18-4-5-20(30)28-23(18)32;/h1-3,18H,4-16,26H2,(H,27,31)(H,28,30,32);1H
• PubChem CID: 134160247
• Molecular Weight: 587.02

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Alpha amino acids and derivatives Piperidinediones Maleimides Delta lactams Alkyl aryl ethers N-substituted carboxylic acid imides N-acyl amines Benzenoids Pyrrolines N-unsubstituted carboxylic acid imides Dicarboximides Dialkyl ethers Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Alpha-amino acid or derivatives - Piperidinedione - Maleimide - Piperidinone - Delta-lactam - Alkyl aryl ether - Benzenoid - Piperidine - Carboxylic acid imide, n-substituted - N-acyl-amine - Pyrroline - Carboxylic acid imide, n-unsubstituted - Dicarboximide - Carboxylic acid imide - Carboxamide group - Azacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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

Chemical and Physical Properties

• Sensitivity: Light sensitive；Moisture sensitive.
• Molecular Weight: 587.000 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 18
• Exact Mass: 586.204 Da
• Monoisotopic Mass: 586.204 Da
• Topological Polar Surface Area: 185.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 857.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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