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Thalidomide-O-CONH-alkyne

CAT: 0804-HY-W942093Size: 1 EachDry Ice: NoHazardous: No
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Description
Thalidomide-O-CONH-alkyne is an E3 ligase ligand-linker conjugate containing a CRBN-based ligand and linker, which can be used to synthesize PROTAC.
CAS Number
2738967-56-9
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
E3 Ligase Ligand-Linker Conjugates
Related Pathways
PROTAC
Field of Research
Cancer
Smiles
O=C1NC(=O)C(N2C(=O)C=3C=CC=C(OCC(=O)NCC#C)C3C2=O)CC1
Molecular Formula
C18H15N3O6
Molecular Weight
369.33
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Cereblon

Chemical Information

2-((2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)-N-(prop-2-yn-1-yl)acetamide
CAS Number2738967-56-9
PubChem CID146020144
IUPAC Name2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-prop-2-ynylacetamide
Molecular FormulaC18H15N3O6
Molecular Weight369.3
XLogP-0.2
Topological Polar Surface Area122
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity739
SMILES
C#CCNC(=O)COC1=CC=CC2=C1C(=O)N(C2=O)C3CCC(=O)NC3=O
InChI
InChI=1S/C18H15N3O6/c1-2-8-19-14(23)9-27-12-5-3-4-10-15(12)18(26)21(17(10)25)11-6-7-13(22)20-16(11)24/h1,3-5,11H,6-9H2,(H,19,23)(H,20,22,24)
InChIKey
UWRDIQYCOORZKW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-((2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)-N-(prop-2-yn-1-yl)acetamide
CAS: 2738967-56-9
CID: 146020144
Formula: C18H15N3O6
MW: 369.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight369.3
XLogP3-0.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass369.09608521
Monoisotopic Mass369.09608521
Topological Polar Surface Area122 Ų
Heavy Atom Count27
Formal Charge0
Complexity739
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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