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Thalidomide-O-amide-C5-NH2 (TFA)

CAT: 0804-HY-141423A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-141423A-01Size:5 mg
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Description
Thalidomide-O-amide-C5-NH2 TFA is a synthesized E3 ligase ligand-linker conjugate that incorporates the Thalidomide based cereblon ligand and a linker used in PROTAC technology[1].
CAS Number
2748161-83-1
UNSPSC
12352005
Target
Apoptosis; Autophagy; E3 Ligase Ligand-Linker Conjugates
Type
Reference compound
Related Pathways
Apoptosis; Autophagy; PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/thalidomide-o-amide-c5-nh2-tfa.html
Solubility
10 mM in DMSO
Smiles
O=C(NCCCCCN)COC1=CC=CC(C(N2C(CC3)C(NC3=O)=O)=O)=C1C2=O.OC(C(F)(F)F)=O
Molecular Formula
C22H25F3N4O8
Molecular Weight
530.45
References & Citations
[1]Sato T, et al. Cereblon-Based Small-Molecule Compounds to Control Neural Stem Cell Proliferation in Regenerative Medicine. Front Cell Dev Biol. 2021;9:629326. Published 2021 Mar 11.|[2]Nalawansha DA, et al. PROTACs: An Emerging Therapeutic Modality in Precision Medicine. Cell Chem Biol. 2020;27 (8) :998-985.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Cereblon

Chemical Information

Thalidomide-O-amide-C5-NH2 TFA
CAS Number2748161-83-1
PubChem CID155982402
IUPAC NameN-(5-aminopentyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid
Molecular FormulaC22H25F3N4O8
Molecular Weight530.5
Topological Polar Surface Area185
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity795
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)OCC(=O)NCCCCCN.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C20H24N4O6.C2HF3O2/c21-9-2-1-3-10-22-16(26)11-30-14-6-4-5-12-17(14)20(29)24(19(12)28)13-7-8-15(25)23-18(13)27;3-2(4,5)1(6)7/h4-6,13H,1-3,7-11,21H2,(H,22,26)(H,23,25,27);(H,6,7)
InChIKey
QHUIDSZIGQRYGK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Thalidomide-O-amide-C5-NH2 TFA
CAS: 2748161-83-1
CID: 155982402
Formula: C22H25F3N4O8
MW: 530.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight530.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass530.16244825
Monoisotopic Mass530.16244825
Topological Polar Surface Area185 Ų
Heavy Atom Count37
Formal Charge0
Complexity795
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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