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IRAK4-IN-22

CAT: 0804-HY-151365-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-151365-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
IRAK4-IN-22 (compound 18) is an orally active, potent and selective IRAK4 inhibitor with IC50 values of 3 and 17 nM for IRAK4 and TAK1, respectively. IRAK4-IN-21 effectively inhibits IL-23 production (IC50=0.10 μM) and can be used in studies of autoimmune diseases such as plaque psoriasis and psoriatic arthritis[1].
CAS Number
2170694-05-8
UNSPSC
12352005
Target
IRAK
Type
Reference compound
Related Pathways
Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/irak4-in-22.html
Purity
99.44
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C([C@H]1[C@@H](C2)C=C[C@@H]2[C@H]1NC3=NC(NC4=CC=CC(C(N5CCCC5)=O)=C4)=NC=C3C6=CC(F)=NC=C6)N
Molecular Formula
C28H28FN7O2
Molecular Weight
513.57
References & Citations
[1]Chen Y, et al. Discovery of 5-Aryl-2,4-diaminopyrimidine Compounds as Potent and Selective IRAK4 Inhibitors. ACS Med Chem Lett. 2022 Apr 4;13 (4) :714-719.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Irak4-IN-22
CAS Number2170694-05-8
PubChem CID132256204
IUPAC Name(1S,2S,3R,4R)-3-[[5-(2-fluoro-4-pyridinyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
Molecular FormulaC28H28FN7O2
Molecular Weight513.6
XLogP3.7
Topological Polar Surface Area126
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity898
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(=NC=C6)F
InChI
InChI=1S/C28H28FN7O2/c29-22-14-16(8-9-31-22)21-15-32-28(33-20-5-3-4-19(13-20)27(38)36-10-1-2-11-36)35-26(21)34-24-18-7-6-17(12-18)23(24)25(30)37/h3-9,13-15,17-18,23-24H,1-2,10-12H2,(H2,30,37)(H2,32,33,34,35)/t17-,18+,23+,24-/m1/s1
InChIKey
FLZAOAIEJUXTAH-HJOCRKTISA-N
Chemical Structure
2D Structure
2D structure of Irak4-IN-22
CAS: 2170694-05-8
CID: 132256204
Formula: C28H28FN7O2
MW: 513.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight513.6
XLogP33.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass513.22885132
Monoisotopic Mass513.22885132
Topological Polar Surface Area126 Ų
Heavy Atom Count38
Formal Charge0
Complexity898
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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