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DBCO-NHS ester 3

CAT: 0804-HY-115545-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-115545-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
DBCO-NHS ester 3 (Compound 12) is a cleavable linker that is used for making antibody-drug conjugate (ADC) . DBCO-NHS ester 3 is a derivative of Dibenzylcyclooctyne (DBCO) obtained by activation of N-hydroxysuccinimide by the carboxylic acid moiety of both methyl-oxanorbornadiene (MeOND) and dibenzoazacyclooctyne (DIBAC) [1][2]. DBCO-NHS ester 3 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
1393350-27-0
UNSPSC
12352203
Hazard Statement
H315, H319, H335
Target
ADC Linker
Type
ADC Related
Related Pathways
Antibody-drug Conjugate/ADC Related
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/dbco-nhs-ester-3.html
Purity
95.55
Solubility
DMSO : 2.5 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(CC1)N(OC(CCCC(N2C3=CC=CC=C3C#CC(C=CC=C4)=C4C2)=O)=O)C1=O
Molecular Formula
C24H20N2O5
Molecular Weight
416.43
Precautions
H315, H319, H335
References & Citations
[1] Silvie A. Meeuwissen, et al. Copper-free click chemistry on polymersomes: pre- vs. post-self-assembly functionalization. Polymer Chemistry. 2012, 3: 1783-1795.|[2]Tang F, et al. Chemoenzymatic synthesis of glycoengineered IgG antibodies and glycosite-specific antibody-drug conjugates. Nat Protoc. 2017 Aug;12 (8) :1702-1721.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
ADC Related
Clinical Information
No Development Reported
Isoform
Cleavable Linker

Chemical Information

DBCO-NHS ester 3
CAS Number1393350-27-0
PubChem CID139600274
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-oxopentanoate
Molecular FormulaC24H20N2O5
Molecular Weight416.4
XLogP2.1
Topological Polar Surface Area84
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity793
SMILES
C1CC(=O)N(C1=O)OC(=O)CCCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42
InChI
InChI=1S/C24H20N2O5/c27-21(10-5-11-24(30)31-26-22(28)14-15-23(26)29)25-16-19-8-2-1-6-17(19)12-13-18-7-3-4-9-20(18)25/h1-4,6-9H,5,10-11,14-16H2
InChIKey
CFQHVJJWCDJMLI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DBCO-NHS ester 3
CAS: 1393350-27-0
CID: 139600274
Formula: C24H20N2O5
MW: 416.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.4
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass416.13722174
Monoisotopic Mass416.13722174
Topological Polar Surface Area84 Ų
Heavy Atom Count31
Formal Charge0
Complexity793
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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