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Bis-sulfone-PEG4-DBCO

CAT: 0804-HY-138753-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-138753-01Size:10 mg
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CAS Number
1854034-70-0
UNSPSC Description
Bis-sulfone-PEG4-DBCO is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1]. Bis-sulfone-PEG4-DBCO is a click chemistry reagent, it contains a DBCO group that can undergo strain-promoted alkyne-azide cycloaddition (SPAAC) with molecules containing Azide groups.
Target Antigen
PROTAC Linkers
Type
Reference compound
Related Pathways
PROTAC
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/bis-sulfone-peg4-dbco.html
Smiles
O=C(C1=CC=C(C(C(CS(=O)(C2=CC=C(C)C=C2)=O)CS(=O)(C3=CC=C(C)C=C3)=O)=O)C=C1)NCCOCCOCCOCCOCCC(NCCC(N4C5=C(C#CC6=C(C4)C=CC=C6)C=CC=C5)=O)=O
Molecular Weight
1006.19
References & Citations
[1]Nalawansha DA, et al. PROTACs: An Emerging Therapeutic Modality in Precision Medicine. Cell Chem Biol. 2020;27(8):998-1014.
Shipping Conditions
Blue Ice

Chemical Information

Bis-sulfone-PEG4-DBCO
CAS Number1854034-70-0
PubChem CID91757778
IUPAC NameN-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzamide
Molecular FormulaC54H59N3O12S2
Molecular Weight1006.2
XLogP4.7
Topological Polar Surface Area218
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count27
Heavy Atom Count71
Formal Charge0
Complexity1910
SMILES
CC1=CC=C(C=C1)S(=O)(=O)CC(CS(=O)(=O)C2=CC=C(C=C2)C)C(=O)C3=CC=C(C=C3)C(=O)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N4CC5=CC=CC=C5C#CC6=CC=CC=C64
InChI
InChI=1S/C54H59N3O12S2/c1-40-11-21-48(22-12-40)70(62,63)38-47(39-71(64,65)49-23-13-41(2)14-24-49)53(60)44-17-19-45(20-18-44)54(61)56-28-30-67-32-34-69-36-35-68-33-31-66-29-26-51(58)55-27-25-52(59)57-37-46-9-4-3-7-42(46)15-16-43-8-5-6-10-50(43)57/h3-14,17-24,47H,25-39H2,1-2H3,(H,55,58)(H,56,61)
InChIKey
ADIRLUISORIXON-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bis-sulfone-PEG4-DBCO
CAS: 1854034-70-0
CID: 91757778
Formula: C54H59N3O12S2
MW: 1006.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1006.2
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count27
Exact Mass1005.35401667
Monoisotopic Mass1005.35401667
Topological Polar Surface Area218 Ų
Heavy Atom Count71
Formal Charge0
Complexity1910
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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T87770-01Mal-PEG4-bis-PEG3-DBCO
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