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IRAK4-IN-25

CAT: 0804-HY-155518Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-155518Size:1 Each
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Description
IRAK4-IN-25 (compound 38) is an orally acitve and potent IRAK4 inhibitor (IC50=7.3 nM), with low clearance (Cl=12 mL/min/kg) . IRAK4-IN-25 inhibits production of pro-inflammatory cytokines, and shows in vitro safety and ADME profiles. IRAK4-IN-25 can be used for research in inflammatory and autoimmune disorders[1].
CAS Number
2952533-47-8
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-25.html
Solubility
10 mM in DMSO
Smiles
O[C@@H]1C[C@H](OC2=NC3=C(C=C2C(NC4=CC=CC(C5=CN(C)N=C5)=N4)=O)CC(C)(C)O3)C1
Molecular Formula
C23H25N5O4
Molecular Weight
435.48
References & Citations
[1]Hao Y, et al. Synthesis and evaluation of dihydrofuro [2, 3-b] pyridine derivatives as potent IRAK4 inhibitors[J]. European Journal of Medicinal Chemistry, 2023: 115616.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Irak4-IN-25
CAS Number2952533-47-8
PubChem CID168476027
IUPAC Name6-(3-hydroxycyclobutyl)oxy-2,2-dimethyl-N-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-3H-furo[2,3-b]pyridine-5-carboxamide
Molecular FormulaC23H25N5O4
Molecular Weight435.5
XLogP2.1
Topological Polar Surface Area111
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity687
SMILES
CC1(CC2=CC(=C(N=C2O1)OC3CC(C3)O)C(=O)NC4=CC=CC(=N4)C5=CN(N=C5)C)C
InChI
InChI=1S/C23H25N5O4/c1-23(2)10-13-7-17(22(27-21(13)32-23)31-16-8-15(29)9-16)20(30)26-19-6-4-5-18(25-19)14-11-24-28(3)12-14/h4-7,11-12,15-16,29H,8-10H2,1-3H3,(H,25,26,30)
InChIKey
ATVTUVKVZSYFBE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Irak4-IN-25
CAS: 2952533-47-8
CID: 168476027
Formula: C23H25N5O4
MW: 435.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight435.5
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass435.19065430
Monoisotopic Mass435.19065430
Topological Polar Surface Area111 Ų
Heavy Atom Count32
Formal Charge0
Complexity687
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes