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Chemical structure of IRAK4-IN-21

GC69288

IRAK4-IN-21

Also known as (1S,2S,3R,4R)-3-[[5-(5-fluoro-3-pyridinyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

IRAK4-IN-21 (Compound 17) is an orally effective and selective potent IRAK4 inhibitor with IC50 values of 5 and 56 nM for IRAK4 and TAK1, respectively· It can effectively inhibit the production of IL-23 (IC50=0·17 μM) and may be used in research on autoimmune diseases such as psoriasis vulgaris and psoriatic arthritis

ChemicalCAS2170694-04-7MW513.57FormulaC28H28FN7O2
CAS number
2170694-04-7
Molecular weight
513.57
Formula
C28H28FN7O2
Solubility
DMSO ： 100 mg/mL (194·72 mM; Need ultrasonic)
InChIKey
KYNJAMYDYPTYDZ-GCRLEYHISA-N
Catalogue number
GC69288
Brand
GLPBIO
Computed properties PubChem CID 132256209 · XLogP 3.4 · TPSA 126 Ų · H-bond donors 3
XLogP
3.4
TPSA
126 Ų
H-bond donors
3
H-bond acceptors
8
Rotatable bonds
7
Heavy atoms
38

SMILES C1CCN(C1)C(=O)C2=CC(=CC=C2)NC3=NC=C(C(=N3)N[C@@H]4[C@@H]5C[C@H]([C@@H]4C(=O)N)C=C5)C6=CC(=CN=C6)F

Computed descriptors from PubChem (CID 132256209), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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