IRAK4-IN-1 is an inhibitor (blocker/antagonist) of interleukin-1 receptor-associated kinase 4 (IRAK4) with IC50 of 7 nM.

Physicochemical Properties

Molecular Formula	C19H23N5O
Molecular Weight	337.418823480606
Exact Mass	337.19
CAS #	1820787-94-7
PubChem CID	118475349
Appearance	White to off-white solid powder
LogP	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	25
Complexity	478
Defined Atom Stereocenter Count	0
SMILES	O1CCN(CC1)C1CCC(CC1)NC1C2C=C(C#N)C=CC=2N=CN=1
InChi Key	HVQXFGHHSFTACS-UHFFFAOYSA-N
InChi Code	InChI=1S/C19H23N5O/c20-12-14-1-6-18-17(11-14)19(22-13-21-18)23-15-2-4-16(5-3-15)24-7-9-25-10-8-24/h1,6,11,13,15-16H,2-5,7-10H2,(H,21,22,23)
Chemical Name	4-[(4-morpholin-4-ylcyclohexyl)amino]quinazoline-6-carbonitrile
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

ln Vitro	IRAK4-IN-1 (compound 23) was shown to have an EC50 of 2300 nM in rat whole blood (RWB) when its in vitro metabolic stability profile was evaluated [1].
ln Vivo	IRAK4-IN-1 (compound 23) has a low plasma clearance (Clp=22 mL/min/kg) and a high bioavailability of 73%, which contribute to its tolerable half-life of 1.3 h, according to oral pharmacokinetic studies [1].
References	[1]. Identification of quinazoline based inhibitors of IRAK4 for the treatment of inflammation. Bioorg Med Chem Lett. 2017 Jun 15;27(12):2721-2726.

Solubility Data

Solubility (In Vitro)

DMSO : ~14.29 mg/mL (~42.35 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 1.43 mg/mL (4.24 mM) (saturation unknown) in 10% DMSO + 40% PEG300 +5% Tween-80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 14.3 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 + to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.9637 mL	14.8183 mL	29.6367 mL
	5 mM	0.5927 mL	2.9637 mL	5.9273 mL
	10 mM	0.2964 mL	1.4818 mL	2.9637 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.