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Folate-PEG3-alkyne

CAT: 0804-HY-133496Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-133496Size:1 Each
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Description
Folate-PEG3-alkyne is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1]. Folate-PEG3-alkyne is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.
CAS Number
1245285-73-7
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/folate-peg3-alkyne.html
Solubility
10 mM in DMSO
Smiles
NC(NC1=O)=NC2=C1N=C(C=N2)CNC3=CC=C(C(N[C@@H](CCC(NCCOCCOCCOCC#C)=O)C(O)=O)=O)C=C3
Molecular Formula
C28H34N8O8
Molecular Weight
610.62
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

Folate-PEG3-alkyne
CAS Number1245285-73-7
PubChem CID146673062
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]pentanoic acid
Molecular FormulaC28H34N8O8
Molecular Weight610.6
XLogP-1.7
Topological Polar Surface Area228
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count19
Heavy Atom Count44
Formal Charge0
Complexity1040
SMILES
C#CCOCCOCCOCCNC(=O)CC[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
InChI
InChI=1S/C28H34N8O8/c1-2-10-42-12-14-44-15-13-43-11-9-30-22(37)8-7-21(27(40)41)34-25(38)18-3-5-19(6-4-18)31-16-20-17-32-24-23(33-20)26(39)36-28(29)35-24/h1,3-6,17,21,31H,7-16H2,(H,30,37)(H,34,38)(H,40,41)(H3,29,32,35,36,39)/t21-/m0/s1
InChIKey
BTQOUUGJBSCVDT-NRFANRHFSA-N
Chemical Structure
2D Structure
2D structure of Folate-PEG3-alkyne
CAS: 1245285-73-7
CID: 146673062
Formula: C28H34N8O8
MW: 610.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight610.6
XLogP3-1.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count19
Exact Mass610.24996007
Monoisotopic Mass610.24996007
Topological Polar Surface Area228 Ų
Heavy Atom Count44
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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