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Thalidomide-5-F-6-I

CAT: 0804-HY-W998250Size: 1 EachDry Ice: NoHazardous: No
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Description
Thalidomide-5-F-6-I is an E3 ubiquitin ligase cereblon (CRBN) ligand used to recruit the cereblon protein. Thalidomide-5-F-6-I can be linked to a target protein ligand via a linker to form a PROTAC.
CAS Number
3037693-01-6
UNSPSC
12352005
Target
Ligands for E3 Ligase
Related Pathways
PROTAC
Field of Research
Cancer
Smiles
O=C1N(C(C2=C1C=C(C(I)=C2)F)=O)C3CCC(NC3=O)=O
Molecular Formula
C13H8FIN2O4
Molecular Weight
402.12
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Cereblon

Chemical Information

2-(2,6-Dioxohexahydropyridin-3-yl)-6-fluoro-5-iodoisoindole-1,3-dione
CAS Number3037693-01-6
PubChem CID178201543
IUPAC Name2-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoro-6-iodoisoindole-1,3-dione
Molecular FormulaC13H8FIN2O4
Molecular Weight402.12
XLogP1.1
Topological Polar Surface Area83.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count21
Formal Charge0
Complexity540
SMILES
C1CC(=O)NC(=O)[C@H]1N2C(=O)C3=CC(=C(C=C3C2=O)I)F
InChI
InChI=1S/C13H8FIN2O4/c14-7-3-5-6(4-8(7)15)13(21)17(12(5)20)9-1-2-10(18)16-11(9)19/h3-4,9H,1-2H2,(H,16,18,19)/t9-/m0/s1
InChIKey
QFSCSHCESKTHGH-VIFPVBQESA-N
Chemical Structure
2D Structure
2D structure of 2-(2,6-Dioxohexahydropyridin-3-yl)-6-fluoro-5-iodoisoindole-1,3-dione
CAS: 3037693-01-6
CID: 178201543
Formula: C13H8FIN2O4
MW: 402.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight402.12
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass401.95128
Monoisotopic Mass401.95128
Topological Polar Surface Area83.6 Ų
Heavy Atom Count21
Formal Charge0
Complexity540
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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GTR19275148-01Thalidomide-5-F-6-azetidin-MeOH
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