HPK1-IN-4 (comp 22) is an inhibitor (blocker/antagonist) of HPK1 (MAPK41) (IC50 = 0.061 nM) and may be used in immunological research.

Physicochemical Properties

Molecular Formula	C23H26N6O3
Molecular Weight	434.49
Exact Mass	434.206
CAS #	2739844-28-9
PubChem CID	155925915
Appearance	Off-white to light yellow solid powder
LogP	2.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	32
Complexity	625
Defined Atom Stereocenter Count	0
SMILES	C1(NC2=CC3=C(C=C2OC)CCN(C)C3)=NC=C(C(N)=O)C(NC2=CC=CC=C2CO)=N1
InChi Key	BNZFLUIBCNIAJW-UHFFFAOYSA-N
InChi Code	InChI=1S/C23H26N6O3/c1-29-8-7-14-10-20(32-2)19(9-16(14)12-29)27-23-25-11-17(21(24)31)22(28-23)26-18-6-4-3-5-15(18)13-30/h3-6,9-11,30H,7-8,12-13H2,1-2H3,(H2,24,31)(H2,25,26,27,28)
Chemical Name	4-[2-(hydroxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
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	IC50: 0.061 nM (HPK1)[1].
References	[1]. Discovery of Diaminopyrimidine Carboxamide HPK1 Inhibitors as Preclinical Immunotherapy Tool Compounds. ACS Med Chem Lett. 2021 Mar 19;12(4):653-661.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (230.15 mM)

Solubility (In Vivo)

Solubility in Formulation 1: 2.08 mg/mL (4.79 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 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 2: ≥ 0.83 mg/mL (1.91 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 8.3 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 to the above solution and mix evenly; then add 450 μL of 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 3: ≥ 0.83 mg/mL (1.91 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 8.3 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	2.3015 mL	11.5077 mL	23.0155 mL
	5 mM	0.4603 mL	2.3015 mL	4.6031 mL
	10 mM	0.2302 mL	1.1508 mL	2.3015 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.