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DBCO-PEG9-DBCO

CAT: 0804-HY-140303Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-140303Size:1 Each
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Description
DBCO-PEG9-DBCO is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1]. DBCO-PEG9-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.
CAS Number
2353409-50-2
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
PROTAC Linkers
Type
Reference compound
Related Pathways
PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/dbco-peg9-dbco.html
Solubility
10 mM in DMSO
Smiles
O=C(NCCC(N1C2=CC=CC=C2C#CC3=CC=CC=C3C1)=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(NCCC(N4C5=CC=CC=C5C#CC6=CC=CC=C6C4)=O)=O
Molecular Formula
C58H70N4O13
Molecular Weight
1031.20
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
References & Citations
[1]An S, et al. Small-molecule PROTACs: An emerging and promising approach for the development of targeted therapy drugs. EBioMedicine. 2018 Oct;36:553-562
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PEG Linkers

Chemical Information

Dbco-peg9-dbco
CAS Number2353409-50-2
PubChem CID137700722
IUPAC NameN-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
Molecular FormulaC58H70N4O13
Molecular Weight1031.2
XLogP2.6
Topological Polar Surface Area182
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count36
Heavy Atom Count75
Formal Charge0
Complexity1670
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC(=O)N4CC5=CC=CC=C5C#CC6=CC=CC=C64
InChI
InChI=1S/C58H70N4O13/c63-55(59-25-21-57(65)61-45-51-13-3-1-9-47(51)17-19-49-11-5-7-15-53(49)61)23-27-67-29-31-69-33-35-71-37-39-73-41-43-75-44-42-74-40-38-72-36-34-70-32-30-68-28-24-56(64)60-26-22-58(66)62-46-52-14-4-2-10-48(52)18-20-50-12-6-8-16-54(50)62/h1-16H,21-46H2,(H,59,63)(H,60,64)
InChIKey
KEUOUDHOMOVWEC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dbco-peg9-dbco
CAS: 2353409-50-2
CID: 137700722
Formula: C58H70N4O13
MW: 1031.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1031.2
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count36
Exact Mass1030.49393830
Monoisotopic Mass1030.49393830
Topological Polar Surface Area182 Ų
Heavy Atom Count75
Formal Charge0
Complexity1670
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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