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Thalidomide-Propargyne-PEG3-COOH

CAT: 0804-HY-138776-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-138776-01Size:5 mg
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Description
Thalidomide-Propargyne-PEG3-COOH is a synthesized E3 ligase ligand-linker conjugate that incorporates the Thalidomide based cereblon ligand and a linker used in PROTAC technology[1]. Thalidomide-Propargyne-PEG3-COOH is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.
CAS Number
2797649-54-6
UNSPSC
12352005
Target
Apoptosis; Autophagy; E3 Ligase Ligand-Linker Conjugates
Type
Reference compound
Related Pathways
Apoptosis; Autophagy; PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/thalidomide-propargyne-peg3-cooh.html
Purity
96.25
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
OC(CCOCCOCCOCC#CC(C=C12)=CC=C2C(N(C1=O)C3CCC(NC3=O)=O)=O)=O
Molecular Formula
C23H24N2O9
Molecular Weight
472.44
References & Citations
[1]Sato T, et al. Cereblon-Based Small-Molecule Compounds to Control Neural Stem Cell Proliferation in Regenerative Medicine. Front Cell Dev Biol. 2021;9:629326. Published 2021 Mar 11.|[2]Nalawansha DA, et al. PROTACs: An Emerging Therapeutic Modality in Precision Medicine. Cell Chem Biol. 2020;27 (8) :998-988.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Cereblon

Chemical Information

Thalidomide-Propargyne-PEG3-COOH
CAS Number2797649-54-6
PubChem CID162642709
IUPAC Name3-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]prop-2-ynoxy]ethoxy]ethoxy]propanoic acid
Molecular FormulaC23H24N2O9
Molecular Weight472.4
XLogP-0.4
Topological Polar Surface Area149
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Heavy Atom Count34
Formal Charge0
Complexity874
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)C#CCOCCOCCOCCC(=O)O
InChI
InChI=1S/C23H24N2O9/c26-19-6-5-18(21(29)24-19)25-22(30)16-4-3-15(14-17(16)23(25)31)2-1-8-32-10-12-34-13-11-33-9-7-20(27)28/h3-4,14,18H,5-13H2,(H,27,28)(H,24,26,29)
InChIKey
WWIBTSXCGDRYOX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Thalidomide-Propargyne-PEG3-COOH
CAS: 2797649-54-6
CID: 162642709
Formula: C23H24N2O9
MW: 472.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.4
XLogP3-0.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Exact Mass472.14818035
Monoisotopic Mass472.14818035
Topological Polar Surface Area149 Ų
Heavy Atom Count34
Formal Charge0
Complexity874
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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