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Thalidomide-Piperazine-PEG3-NH2

CAT: 0804-HY-138787Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-138787Size:1 Each
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Description
Thalidomide-Piperazine-PEG3-NH2 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
2357113-68-7
UNSPSC
12352005
Hazard Statement
H315-H319-H320
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-nh2.html
Solubility
10 mM in DMSO
Smiles
O=C1N(C(CC2)C(NC2=O)=O)C(C3=C1C=CC(N4CCN(CCOCCOCCOCCN)CC4)=C3)=O
Molecular Formula
C25H35N5O7
Molecular Weight
517.57
Precautions
P264-P280-P302+P352-P305+P351+P338-P362
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) :998-1001.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Cereblon

Chemical Information

Thalidomide-Piperazine-PEG3-NH2
CAS Number2357113-68-7
PubChem CID138694942
IUPAC Name5-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
Molecular FormulaC25H35N5O7
Molecular Weight517.6
XLogP-1.1
Topological Polar Surface Area144
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Heavy Atom Count37
Formal Charge0
Complexity819
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)N4CCN(CC4)CCOCCOCCOCCN
InChI
InChI=1S/C25H35N5O7/c26-5-11-35-13-15-37-16-14-36-12-10-28-6-8-29(9-7-28)18-1-2-19-20(17-18)25(34)30(24(19)33)21-3-4-22(31)27-23(21)32/h1-2,17,21H,3-16,26H2,(H,27,31,32)
InChIKey
HRAUTCNLSOQOMJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Thalidomide-Piperazine-PEG3-NH2
CAS: 2357113-68-7
CID: 138694942
Formula: C25H35N5O7
MW: 517.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight517.6
XLogP3-1.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Exact Mass517.25364847
Monoisotopic Mass517.25364847
Topological Polar Surface Area144 Ų
Heavy Atom Count37
Formal Charge0
Complexity819
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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