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Oleic-DBCO

CAT: 0804-HY-141293-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-141293-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Oleic-DBCO is an alkyl chain-based PROTAC linker that can be used in the synthesis of PROTACs[1]. Oleic-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
2279951-78-7
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/oleic-dbco.html
Purity
98.0
Solubility
10 mM in DMSO
Smiles
O=C(N(C1)C2=C(C=CC=C2)C#CC3=C1C=CC=C3)CCNC(CCCCCCC/C=C\CCCCCCCC)=O
Molecular Formula
C36H48N2O2
Molecular Weight
540.78
Precautions
H302, H315, H319, H335
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
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Alkyl-Chain Linkers

Chemical Information

Oleic-DBCO
CAS Number2279951-78-7
PubChem CID137334027
IUPAC Name(Z)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]octadec-9-enamide
Molecular FormulaC36H48N2O2
Molecular Weight540.8
XLogP9.6
Topological Polar Surface Area49.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count18
Heavy Atom Count40
Formal Charge0
Complexity821
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)NCCC(=O)N1CC2=CC=CC=C2C#CC3=CC=CC=C31
InChI
InChI=1S/C36H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-35(39)37-29-28-36(40)38-30-33-23-18-17-21-31(33)26-27-32-22-19-20-24-34(32)38/h9-10,17-24H,2-8,11-16,25,28-30H2,1H3,(H,37,39)/b10-9-
InChIKey
XQWJKAQVIAJNTR-KTKRTIGZSA-N
Chemical Structure
2D Structure
2D structure of Oleic-DBCO
CAS: 2279951-78-7
CID: 137334027
Formula: C36H48N2O2
MW: 540.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight540.8
XLogP39.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count18
Exact Mass540.37157878
Monoisotopic Mass540.37157878
Topological Polar Surface Area49.4 Ų
Heavy Atom Count40
Formal Charge0
Complexity821
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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