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Thalidomide-Piperazine-PEG3-COOH

CAT: 0804-HY-138780Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-138780Size:25 mg
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Description
Thalidomide-Piperazine-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].
CAS Number
2797619-63-5
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-piperazine-peg3-cooh.html
Purity
99.89
Solubility
DMSO : 125 mg/mL (ultrasonic)
Smiles
O=C1N(C2C(NC(CC2)=O)=O)C(C3=CC=C(N4CCN(CCOCCOCCOCCC(O)=O)CC4)C=C31)=O
Molecular Formula
C26H34N4O9
Molecular Weight
546.57
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) :998-991.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, stored under nitrogen)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Cereblon

Chemical Information

Thalidomide-Piperazine-PEG3-COOH
CAS Number2797619-63-5
PubChem CID162642711
IUPAC Name3-[2-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoic acid
Molecular FormulaC26H34N4O9
Molecular Weight546.6
XLogP-3
Topological Polar Surface Area155
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Heavy Atom Count39
Formal Charge0
Complexity908
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)N4CCN(CC4)CCOCCOCCOCCC(=O)O
InChI
InChI=1S/C26H34N4O9/c31-22-4-3-21(24(34)27-22)30-25(35)19-2-1-18(17-20(19)26(30)36)29-8-6-28(7-9-29)10-12-38-14-16-39-15-13-37-11-5-23(32)33/h1-2,17,21H,3-16H2,(H,32,33)(H,27,31,34)
InChIKey
KQWKQFKAFTXKFT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Thalidomide-Piperazine-PEG3-COOH
CAS: 2797619-63-5
CID: 162642711
Formula: C26H34N4O9
MW: 546.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight546.6
XLogP3-3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Exact Mass546.23257867
Monoisotopic Mass546.23257867
Topological Polar Surface Area155 Ų
Heavy Atom Count39
Formal Charge0
Complexity908
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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