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Thalidomide 4-fluoride

CAT: 0804-HY-41547-06Size: 100 gDry Ice: NoHazardous: No
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CAT#:0804-HY-41547-06Size:100 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Thalidomide 4-fluoride (Cereblon ligand 4) is the Thalidomide-based Cereblon ligand used in the recruitment of CRBN protein. Thalidomide 4-fluoride (Cereblon ligand 4) can be connected to the ligand for IRAK4 protein by a linker to form PROTAC IRAK4 degrader-1.
CAS Number
835616-60-9
Product Name Alternative
Cereblon ligand 4; E3 ligase Ligand 4
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Apoptosis; Autophagy; Ligands for E3 Ligase
Type
Reference compound
Related Pathways
Apoptosis; Autophagy; PROTAC
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/E3_ligase_Ligand_4.html
Purity
99.94
Solubility
DMSO : 200 mg/mL (ultrasonic)
Smiles
O=C1N(C(CC2)C(NC2=O)=O)C(C3=C1C=CC=C3F)=O
Molecular Formula
C13H9FN2O4
Molecular Weight
276.22
Precautions
H302, H315, H319, H335
References & Citations
[1]Nello Mainolfi, et al. Irak degraders and uses thereof. US20190192668A1.|[2]Fischer ES, et al. Structure of the DDB1-CRBN E3 ubiquitin ligase in complex with thalidomide. Nature. 2014 Aug 7;512 (7512) :49-53.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Cereblon

Chemical Information

1H-Isoindole-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)-4-fluoro-
CAS Number835616-60-9
PubChem CID11859051
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione
Molecular FormulaC13H9FN2O4
Molecular Weight276.22
XLogP0.4
Topological Polar Surface Area83.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count20
Formal Charge0
Complexity507
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)F
InChI
InChI=1S/C13H9FN2O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5H2,(H,15,17,18)
InChIKey
CRAUTELYXAAAPW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1H-Isoindole-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)-4-fluoro-
CAS: 835616-60-9
CID: 11859051
Formula: C13H9FN2O4
MW: 276.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight276.22
XLogP30.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass276.05463493
Monoisotopic Mass276.05463493
Topological Polar Surface Area83.6 Ų
Heavy Atom Count20
Formal Charge0
Complexity507
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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