MLKL-IN-2 is an inhibitor (blocker/antagonist) of MLKL. For more details, check and find compound (i) from the patent WO2021224505A1.

Physicochemical Properties

Molecular Formula	C26H25N5O
Molecular Weight	423.509605169296
Exact Mass	423.205
CAS #	899759-16-1
PubChem CID	7593182
Appearance	White to light yellow solid powder
LogP	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	32
Complexity	621
Defined Atom Stereocenter Count	0
SMILES	O=C(C1=CC=C2C=CC=CC2=C1)NC1=CC=CC(=C1)C1=CC=C(N=N1)N1CCN(C)CC1
InChi Key	CVHOXUUPSXOTPM-UHFFFAOYSA-N
InChi Code	InChI=1S/C26H25N5O/c1-30-13-15-31(16-14-30)25-12-11-24(28-29-25)21-7-4-8-23(18-21)27-26(32)22-10-9-19-5-2-3-6-20(19)17-22/h2-12,17-18H,13-16H2,1H3,(H,27,32)
Chemical Name	N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]naphthalene-2-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	MLKL[1]
References	[1]. Modulation of mixed lineage kinase domain-like protein signaling. WO2021224505A1.

Solubility Data

Solubility (In Vitro)

DMSO: 10 mg/mL (23.61 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 1 mg/mL (2.36 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 10.0 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 2: ≥ 1 mg/mL (2.36 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 10.0 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: ≥ 1 mg/mL (2.36 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 10.0 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	2.3612 mL	11.8061 mL	23.6122 mL
	5 mM	0.4722 mL	2.3612 mL	4.7224 mL
	10 mM	0.2361 mL	1.1806 mL	2.3612 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.