(S)-PI3Kα-IN-4 is a potent PI3Kα inhibitor (antagonist) with IC50 of 2.3 nM. The selectivity of (S)-PI3Kα-IN-4 for PI3Kα is 38.3, 4.25 and 4.93 times higher than that of PI3Kβ, PI3Kδ and PI3Kγ respectively. (S)-PI3Kα-IN-4 may be utilized in cancer research.

Physicochemical Properties

Molecular Formula	C25H23CLFN5O5S
Molecular Weight	560.00
Exact Mass	559.109
CAS #	2322293-84-3
PubChem CID	155129768
Appearance	Off-white to yellow solid powder
LogP	2.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Heavy Atom Count	38
Complexity	997
Defined Atom Stereocenter Count	1
SMILES	C1=CC(=C(C=C1F)Cl)S(NC1=CC(C2=CC=C3C(=C2)C(N(C=N3)C[C@H](C)C(NC)=O)=O)=CN=C1OC)(=O)=O
InChi Key	LPATWVFSBNDSHR-AWEZNQCLSA-N
InChi Code	InChI=1S/C25H23ClFN5O5S/c1-14(23(33)28-2)12-32-13-30-20-6-4-15(8-18(20)25(32)34)16-9-21(24(37-3)29-11-16)31-38(35,36)22-7-5-17(27)10-19(22)26/h4-11,13-14,31H,12H2,1-3H3,(H,28,33)/t14-/m0/s1
Chemical Name	(2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxypyridin-3-yl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
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

Targets	PI3Kα 2.3 nM (IC50)
ln Vitro	Compound 11, or (S)-PI3Kα-IN-4, is a derivative of quinazolin-4(3H)-one that substitutes 2-substituted-N-methylpropanamide[1].
References	[1]. Discovery of 3-Quinazolin-4(3 H)-on-3-yl-2, N-dimethylpropanamides as Orally Active and Selective PI3Kα Inhibitors. ACS Med Chem Lett. 2020 Jun 10;11(7):1463-1469.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (178.57 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (4.46 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 (4.46 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in 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 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.5 mg/mL (4.46 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	1.7857 mL	8.9286 mL	17.8571 mL
	5 mM	0.3571 mL	1.7857 mL	3.5714 mL
	10 mM	0.1786 mL	0.8929 mL	1.7857 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.