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Thalidomide-Piperazine 5-fluoride

CAT: 0804-HY-134983-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-134983-01Size:100 mg
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Description
Thalidomide-Piperazine 5-fluoride 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
2222114-22-7
UNSPSC
12352005
Hazard Statement
H315, H319
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-5-fluoride.html
Purity
98.02
Solubility
10 mM in DMSO
Smiles
O=C1N(C(CC2)C(NC2=O)=O)C(C3=C1C=C(N4CCNCC4)C(F)=C3)=O
Molecular Formula
C17H17FN4O4
Molecular Weight
360.34
Precautions
H315, H319
References & Citations
[1]Hexiang Wang, et al. Degradation of androgen receptor (ar) by conjugation of ar antagonists with e3 ligase ligand and methods of use. WO2021058017A1.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Cereblon

Chemical Information

2-(2,6-Dioxopiperidin-3-yl)-5-fluoro-6-(piperazin-1-yl)isoindoline-1,3-dione
CAS Number2222114-22-7
PubChem CID134413827
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-piperazin-1-ylisoindole-1,3-dione
Molecular FormulaC17H17FN4O4
Molecular Weight360.34
XLogP-0.1
Topological Polar Surface Area98.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity651
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=CC(=C(C=C3C2=O)F)N4CCNCC4
InChI
InChI=1S/C17H17FN4O4/c18-11-7-9-10(8-13(11)21-5-3-19-4-6-21)17(26)22(16(9)25)12-1-2-14(23)20-15(12)24/h7-8,12,19H,1-6H2,(H,20,23,24)
InChIKey
YNGDWIBEYDEYGU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(2,6-Dioxopiperidin-3-yl)-5-fluoro-6-(piperazin-1-yl)isoindoline-1,3-dione
CAS: 2222114-22-7
CID: 134413827
Formula: C17H17FN4O4
MW: 360.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight360.34
XLogP3-0.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass360.12338320
Monoisotopic Mass360.12338320
Topological Polar Surface Area98.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity651
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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