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CRBN ligand-858

CAT: 0804-HY-W1130375Size: 1 EachDry Ice: NoHazardous: No
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Description
CRBN ligand-858 is an E3 ubiquitin ligase cereblon (CRBN) ligand used to recruit the cereblon protein. CRBN ligand-858 can be linked to a target protein ligand via a linker to form a PROTAC.
CAS Number
2357111-30-7
UNSPSC
12352005
Target
Ligands for E3 Ligase
Related Pathways
PROTAC
Field of Research
Cancer
Smiles
Cl.O=C1C2=CC=C(C=C2C(=O)N1C3C(=O)NC(=O)CC3)N4CCN(CCOCCN)CC4
Molecular Formula
C21H28ClN5O5
Molecular Weight
465.94
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Cereblon

Chemical Information

Thalidomide-piperazine-PEG1-NH2 hydrochloride
CAS Number2357111-30-7
PubChem CID177925452
IUPAC Name5-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
Molecular FormulaC21H28ClN5O5
Molecular Weight465.9
Topological Polar Surface Area125
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity723
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)N4CCN(CC4)CCOCCN.Cl
InChI
InChI=1S/C21H27N5O5.ClH/c22-5-11-31-12-10-24-6-8-25(9-7-24)14-1-2-15-16(13-14)21(30)26(20(15)29)17-3-4-18(27)23-19(17)28;/h1-2,13,17H,3-12,22H2,(H,23,27,28);1H
InChIKey
GQLARJAHIBHOLM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Thalidomide-piperazine-PEG1-NH2 hydrochloride
CAS: 2357111-30-7
CID: 177925452
Formula: C21H28ClN5O5
MW: 465.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight465.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass465.1778967
Monoisotopic Mass465.1778967
Topological Polar Surface Area125 Ų
Heavy Atom Count32
Formal Charge0
Complexity723
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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