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Lenalidomide-acetylene-C3-MsO

CAT: 0804-HY-159145Size: 1 EachDry Ice: NoHazardous: No
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Description
Lenalidomide-acetylene-C3-MsO is an E3 Ligase Ligand-Linker Conjugate used for the synthesis of SIAIS039.
CAS Number
2138441-31-1
UNSPSC
12352005
Target
E3 Ligase Ligand-Linker Conjugates
Type
Reference compound
Related Pathways
PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/lenalidomide-acetylene-c3-mso.html
Smiles
CS(=O)(OCCCC#CC1=CC=CC2=C1CN(C(CC3)C(NC3=O)=O)C2=O)=O
Molecular Formula
C19H20N2O6S
Molecular Weight
404.44
References & Citations
[1]Yang J, et al. Discovery of a first-in-class protein degrader for the c-ros oncogene 1 (ROS1) . Bioorg Chem. 2024 Sep;150:107590.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Lenalidomide-acetylene-C3-MsO
CAS Number2138441-31-1
PubChem CID132001266
IUPAC Name5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl methanesulfonate
Molecular FormulaC19H20N2O6S
Molecular Weight404.4
XLogP0.6
Topological Polar Surface Area118
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity818
SMILES
CS(=O)(=O)OCCCC#CC1=C2CN(C(=O)C2=CC=C1)C3CCC(=O)NC3=O
InChI
InChI=1S/C19H20N2O6S/c1-28(25,26)27-11-4-2-3-6-13-7-5-8-14-15(13)12-21(19(14)24)16-9-10-17(22)20-18(16)23/h5,7-8,16H,2,4,9-12H2,1H3,(H,20,22,23)
InChIKey
IAJMOILSUIJSMI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Lenalidomide-acetylene-C3-MsO
CAS: 2138441-31-1
CID: 132001266
Formula: C19H20N2O6S
MW: 404.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.4
XLogP30.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass404.10420754
Monoisotopic Mass404.10420754
Topological Polar Surface Area118 Ų
Heavy Atom Count28
Formal Charge0
Complexity818
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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