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PROTAC IRAK4 degrader-2

CAT: 0931-T74062-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T74062-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2374122-27-5
Target
Others, PROTACs, IRAK
Related Pathways
PROTAC, Others, NF-κB, Immunology/Inflammation
Bioactivity
PROTAC IRAK4 Degrader-2 (Compound 9) is a PROTAC-based degrader that potently reduces IRAK4 levels, achieving a DC50 of 151 nM in peripheral blood mononuclear cells (PBMCs) . It also notably decreases IRAK4 protein levels with a DC50 of 36 nM in the same cell type and inhibits several cytokines in PBMCs [1].
Smiles
CC[C@H]1[C@@H](COc2ncc(C#CCN3CCC4(CC3)CCN(CC4)c3ncc(cn3)C(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(cc3)-c3scnc3C)C(C)(C)C)c3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F
Molecular Formula
C57H68FN11O8S
Molecular Weight
1086.28
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PROTAC IRAK4 degrader-2
CAS Number2374122-27-5
PubChem CID155542751
IUPAC Name1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[3-[3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]prop-1-ynyl]-7-methoxyisoquinoline-6-carboxamide
Molecular FormulaC57H68FN11O8S
Molecular Weight1086.3
XLogP5.8
Topological Polar Surface Area276
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count17
Heavy Atom Count78
Formal Charge0
Complexity2160
SMILES
CC[C@H]1[C@H](NC(=O)[C@H]1F)COC2=NC=C(C3=CC(=C(C=C32)OC)C(=O)N)C#CCN4CCC5(CC4)CCN(CC5)C6=NC=C(C=N6)C(=O)N[C@H](C(=O)N7C[C@@H](C[C@H]7C(=O)NCC8=CC=C(C=C8)C9=C(N=CS9)C)O)C(C)(C)C
InChI
InChI=1S/C57H68FN11O8S/c1-7-39-43(65-52(74)46(39)58)31-77-53-41-25-45(76-6)42(49(59)71)24-40(41)36(27-61-53)9-8-18-67-19-14-57(15-20-67)16-21-68(22-17-57)55-62-28-37(29-63-55)50(72)66-48(56(3,4)5)54(75)69-30-38(70)23-44(69)51(73)60-26-34-10-12-35(13-11-34)47-33(2)64-32-78-47/h10-13,24-25,27-29,32,38-39,43-44,46,48,70H,7,14-23,26,30-31H2,1-6H3,(H2,59,71)(H,60,73)(H,65,74)(H,66,72)/t38-,39+,43-,44+,46+,48-/m1/s1
InChIKey
VCCDOPPWOSIMCD-LLCFZETMSA-N
Chemical Structure
2D Structure
2D structure of PROTAC IRAK4 degrader-2
CAS: 2374122-27-5
CID: 155542751
Formula: C57H68FN11O8S
MW: 1086.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1086.3
XLogP35.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count17
Exact Mass1085.49570751
Monoisotopic Mass1085.49570751
Topological Polar Surface Area276 Ų
Heavy Atom Count78
Formal Charge0
Complexity2160
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
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BUP21150-01PROTAC IRAK4 degrader-1
HY-139317PROTAC IRAK4 degrader-6
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GTR19234058-01PROTAC IRAK4 degrader-10
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