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DBCO-CONH-S-S-NHS ester

CAT: 0804-HY-133413-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-133413-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
DBCO-CONH-S-S-NHS ester is a cleavable ADC linker used in the synthesis of antibody-drug conjugates (ADCs) [1]. DBCO-CONH-S-S-NHS ester 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
1435934-53-4
UNSPSC
12352203
Hazard Statement
H302, 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-conh-s-s-nhs-ester.html
Purity
99.18
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(N1C2=CC=CC=C2C#CC3=CC=CC=C3C1)CCC(NCCSSCCC(ON4C(CCC4=O)=O)=O)=O
Molecular Formula
C28H27N3O6S2
Molecular Weight
565.66
Precautions
H302, H315, H319, H335
References & Citations
[1]Beck A, et al. Strategies and challenges for the next generation of antibody-drug conjugates. Nat Rev Drug Discov. 2017 May;16 (5) :315-337.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, protect from light, stored under nitrogen)
Scientific Category
ADC Related
Clinical Information
No Development Reported
Isoform
Cleavable Linker; Disulfide Cleavable Linker

Chemical Information

DBCO-CONH-S-S-NHS ester
CAS Number1435934-53-4
PubChem CID98233194
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]propanoate
Molecular FormulaC28H27N3O6S2
Molecular Weight565.7
XLogP1.7
Topological Polar Surface Area164
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count39
Formal Charge0
Complexity992
SMILES
C1CC(=O)N(C1=O)OC(=O)CCSSCCNC(=O)CCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42
InChI
InChI=1S/C28H27N3O6S2/c32-24(29-16-18-39-38-17-15-28(36)37-31-26(34)13-14-27(31)35)11-12-25(33)30-19-22-7-2-1-5-20(22)9-10-21-6-3-4-8-23(21)30/h1-8H,11-19H2,(H,29,32)
InChIKey
RPNGUSKTYYIUDE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DBCO-CONH-S-S-NHS ester
CAS: 1435934-53-4
CID: 98233194
Formula: C28H27N3O6S2
MW: 565.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight565.7
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass565.13412794
Monoisotopic Mass565.13412794
Topological Polar Surface Area164 Ų
Heavy Atom Count39
Formal Charge0
Complexity992
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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