EAI001 is a potent and specific allosteric inhibitor of mutant epidermal growth factor receptor (EGFR), inhibiting EGFRL858R/T790M with IC50 of 24 nM. EAI001 could be used in cancer-related research.

Physicochemical Properties

Molecular Formula	C19H15N3O2S
Molecular Weight	349.406302690506
Exact Mass	349.088
CAS #	892772-75-7
PubChem CID	45370166
Appearance	White to off-white solid powder
LogP	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	25
Complexity	509
Defined Atom Stereocenter Count	0
SMILES	O=C1N(C(C(NC2SC=CN=2)=O)C2C=CC=CC=2)CC2C1=CC=CC=2
InChi Key	PWRVRDCBFYLYFU-UHFFFAOYSA-N
InChi Code	InChI=1S/C19H15N3O2S/c23-17(21-19-20-10-11-25-19)16(13-6-2-1-3-7-13)22-12-14-8-4-5-9-15(14)18(22)24/h1-11,16H,12H2,(H,20,21,23)
Chemical Name	2-(3-oxo-1H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light.
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	At 50 μM, EAI001 binds to EGFR T790M/C797S/V948R, which is situated far inside the protein and faces the C-helix and ATP binding site. Because of its hydrophobic interactions with the amino acids Ile759, Leu747, Leu788, Leu777, and Met766, EAI001 has inhibitory effect [1].
References	[1]. Advances in targeting EGFR allosteric site as anti-NSCLC therapy to overcome the drug resistance. Pharmacol Rep. 2020 Aug;72(4):799-813. [2]. Investigating the selectivity of allosteric inhibitors for mutant t790m egfr over wild type using molecular dynamics and binding free energy calculations. 2018 Dec 4;3(12):16556-62.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~286.20 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (7.15 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 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 25.0 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. Solubility in Formulation 2: ≥ 2.5 mg/mL (7.15 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.8620 mL	14.3098 mL	28.6197 mL
	5 mM	0.5724 mL	2.8620 mL	5.7239 mL
	10 mM	0.2862 mL	1.4310 mL	2.8620 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.