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2-(1-((4-(Hydroxymethyl)phenyl)amino)-3-methylbutylidene)-5,5-dimethylcyclohexane-1,3-dione

  • CAS No. 172611-73-3

  • Cat. No. CS-0358428
  • Molecule weight329.43
  • Purity≥97%
  • MDL No.None

*For research and further manufacturing use only, not for direct human use.

2-(1-((4-(Hydroxymethyl)phenyl)amino)-3-methylbutylidene)-5,5-dimethylcyclohexane-1,3-dione|CS-0358428

Structure of 172611-73-3

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General Information

  • CAS No. 172611-73-3
  • Cat. No. CS-0358428
  • Purity ≥97%
  • MDL No. None
  • Storage 4°C, protect from light
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₂₀H₂₇NO₃
  • Molecular Weight 329.43
  • Synonym(s) 2-(1-{[4-(Hydroxymethyl)phenyl]amino}-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione
  • SMILES CC(C)CC(=C1C(=O)CC(C)(C)CC1=O)NC2=CC=C(C=C2)CO

Description

Protein degrader builiding block Pomalidomide-PEG2-CO2H enables the synthesis of molecules for targeted protein degradation and PROTAC (proteolysis-targeting chimeras) technology. This conjugate contains a Cereblon (CRBN)-recruiting ligand and a PEGylated crosslinker with pendant carboxylic acid for reactivity with an amine on the target ligand. Because even slight alterations in ligands and crosslinkers can affect ternary complex formation between the target, E3 ligase, and PROTAC, many analogs are prepared to screen for optimal target degradation. When used with other protein degrader building blocks with a pendant carboxyl group, parallel synthesis can be used to more quickly generate PROTAC libraries that feature variation in crosslinker length, composition, and E3 ligase ligand.Automate your CRBN-PEG based PROTACs with Synple Automated Synthesis Platform (SYNPLE-SC002)

Synthesis

  • Route1

    References

    • Chan; Bycroft; Evans; White Journal of the Chemical Society - Series Chemical Communications, 1995 , # 21 p. 2209 - 2210

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

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Computational Chemistry Data

  • TPSA   66.4
  • LogP   3.8492
  • H_Acceptors   4
  • H_Donors   2
  • Rotatable_Bonds   5

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