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KT-413

CAT: 0957-E4669-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0957-E4669-04Size:100 mg
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Description
KT-413 (IRAK degrader-1, zomiradomide) is a dual-function PROTAC molecule and a potent degrader of interleukin-1 receptor associated kinase 4 (IRAK4) and the transcription factors Ikaros and Aiolos by acting as both a heterobifunctional degrader and a molecular glue. It can be used in research for developing therapies targeting the activated B-cell (ABC) subtype of diffuse large B-cell lymphoma (DLBCL) .
CAS Number
2655656-99-6
Synonyms
IRAK degrader-1, zomiradomide
Target
IRAK
Activity
Immunology & Inflammation
Molecular Formula
C45H48F3N7O6S

Chemical Information

Zomiradomide

Zomiradomide is a small molecule protein degrader of interleukin-1 receptor-associated kinase 4 (IRAK4) and the immunomodulatory imide drug (IMiD) substrates Ikaros (IKZF1) and Aiolos (IKZF3), with potential immunomodulating and antineoplastic activities. Upon administration, zomiradomide modulates the E3 (ubiquitin) ligase and targets IRAK4, Ikaros and Aiolos for ubiquitination. This induces proteasome-mediated degradation of IRAK4, Ikaros and Aiolos. The degradation of IRAK4 inhibits IRAK4-mediated signaling and prevents the activation of IRAK4-mediated nuclear factor-kappa B (NF-kB) signaling and decreases the expression of inflammatory cytokines and certain pro-survival factors. This inhibits the proliferation of IRAK4-overactivated tumor cells, which are found in cells harboring MYD88 activating mutations or those with overactivated toll-like receptor (TLR) pathways. The degradation of the transcription factors Ikaros and Aiolos leads to a downregulation of other proteins, including interferon regulatory factor 4 (IRF4), which upregulates type I interferon signaling and further inhibits NF-kB activation. This leads to apoptosis and the inhibition of tumor cell proliferation. IRAK4, a serine/threonine-protein kinase that plays a key role in both the TLR and IL-1R signaling pathways, is activated though the adaptor protein MYD88 and links the TLR and IL-1R signaling pathway to the NF-kB pathway.

CAS Number2655656-99-6
PubChem CID156506667
IUPAC NameN-[2-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
Molecular FormulaC45H48F3N7O6S
Molecular Weight872.0
XLogP6.7
Topological Polar Surface Area202
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count11
Heavy Atom Count62
Formal Charge0
Complexity1730
SMILES
CC(C)(C1=CC2=C(C=C1NC(=O)C3=NC(=CC=C3)C(F)(F)F)SC(=N2)C4CCC(CC4)CN5CC6(C5)CC(C6)CCNC7=CC=CC8=C7C(=O)N(C8=O)C9CCC(=O)NC9=O)O
InChI
InChI=1S/C45H48F3N7O6S/c1-43(2,61)28-17-32-34(18-31(28)51-38(57)30-7-4-8-35(50-30)45(46,47)48)62-40(52-32)26-11-9-24(10-12-26)21-54-22-44(23-54)19-25(20-44)15-16-49-29-6-3-5-27-37(29)42(60)55(41(27)59)33-13-14-36(56)53-39(33)58/h3-8,17-18,24-26,33,49,61H,9-16,19-23H2,1-2H3,(H,51,57)(H,53,56,58)
InChIKey
WDRJGMSUTPVXDH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Zomiradomide
CAS: 2655656-99-6
CID: 156506667
Formula: C45H48F3N7O6S
MW: 872.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight872.0
XLogP36.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count11
Exact Mass871.33388794
Monoisotopic Mass871.33388794
Topological Polar Surface Area202 Ų
Heavy Atom Count62
Formal Charge0
Complexity1730
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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