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KTX-582

CAT: 0931-T74664-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T74664-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2573298-13-0
Target
IRAK, Apoptosis, PROTACs
Related Pathways
NF-κB, PROTAC, Immunology/Inflammation, Apoptosis
Bioactivity
KTX-582 is a potent IRAK4 degrader with DC50 values of 4 nM for IRAK4 and 5 nM for Ikaros. It effectively induces apoptosis in MYD88 MT DLBCL and has demonstrated efficacy in inducing in vivo tumor regressions in a lymphoma model [1] [2] [3].
Smiles
CN(CCCO[C@H]1C[C@@H](C1)Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12)C[C@H]1CC[C@@H](CC1)n1cc2cc(NC(=O)c3cccc(n3)C(F)(F)F)c(cc2n1)C(C)(C)O
Molecular Formula
C45H51F3N8O7
Molecular Weight
872.93
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 165437238
CAS Number2573298-13-0
PubChem CID165437238
IUPAC NameN-[2-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
Molecular FormulaC45H51F3N8O7
Molecular Weight872.9
XLogP5
Topological Polar Surface Area188
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count14
Heavy Atom Count63
Formal Charge0
Complexity1690
SMILES
CC(C)(C1=CC2=NN(C=C2C=C1NC(=O)C3=NC(=CC=C3)C(F)(F)F)C4CCC(CC4)CN(C)CCCOC5CC(C5)NC6=CC=CC7=C6C(=O)N(C7=O)C8CCC(=O)NC8=O)O
InChI
InChI=1S/C45H51F3N8O7/c1-44(2,62)31-22-34-26(19-35(31)51-40(58)33-9-5-10-37(50-33)45(46,47)48)24-55(53-34)28-13-11-25(12-14-28)23-54(3)17-6-18-63-29-20-27(21-29)49-32-8-4-7-30-39(32)43(61)56(42(30)60)36-15-16-38(57)52-41(36)59/h4-5,7-10,19,22,24-25,27-29,36,49,62H,6,11-18,20-21,23H2,1-3H3,(H,51,58)(H,52,57,59)
InChIKey
CKFOAVDINFHZIR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 165437238
CAS: 2573298-13-0
CID: 165437238
Formula: C45H51F3N8O7
MW: 872.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight872.9
XLogP35
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count14
Exact Mass872.38328048
Monoisotopic Mass872.38328048
Topological Polar Surface Area188 Ų
Heavy Atom Count63
Formal Charge0
Complexity1690
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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