Mesdopetam (IRL790) hemitartrate is a dopamine D3 receptor antagonist (Ki=90 nM; IC50=9.8 μM) with psychomotor stabilizing properties. Mesdopetam hemitartrate is used to study the motor and psychiatric complications of PD/Parkinson's disease.

Physicochemical Properties

Molecular Formula	C28H42F2N2O12S2
Molecular Weight	700.77
Exact Mass	700.214
CAS #	2562346-14-7
Related CAS #	Mesdopetam;1403894-72-3
PubChem CID	163285745
Appearance	White to off-white solid powder
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	17
Heavy Atom Count	46
Complexity	463
Defined Atom Stereocenter Count	2
SMILES	CCCNCCOC1=CC(=CC(=C1)S(=O)(=O)C)F.CCCNCCOC1=CC(=CC(=C1)S(=O)(=O)C)F.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChi Key	OEGCTXJJFKXVFI-CEAXSRTFSA-N
InChi Code	InChI=1S/2C12H18FNO3S.C4H6O6/c2*1-3-4-14-5-6-17-11-7-10(13)8-12(9-11)18(2,15)16;5-1(3(7)8)2(6)4(9)10/h2*7-9,14H,3-6H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
Chemical Name	(2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]propan-1-amine
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, avoid exposure to moisture.
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 Vivo	Mesdopetam (IRL790) hemitartrate (3.7, 11, 33, or 100 µmol/kg; sc) reduces behavioral activation after D-amphetamine or MK-80 administration in a dose-dependent manner[1].
Animal Protocol	Animal/Disease Models: Male SD (Sprague-Dawley) rats[1] Doses: 3.7, 11, 33, or 100 µmol/kg (synthesized in-house as HCl salt, was dissolved in physiologic saline (0.9% w/v NaCl) Route of Administration: sc was administered subcutaneously (sc) 4 min before the start of recording Experimental Results: Dose-dependently inhibited the behavioral activation following pretreatment with D-amphetamine or MK-801.
References	[1]. Waters S, et al. Preclinical Pharmacology of [2-(3-Fluoro-5-Methanesulfonyl-phenoxy)Ethyl](Propyl)amine (IRL790), a Novel Dopamine Transmission Modulator for the Treatment of Motor and Psychiatric Complications in Parkinson Disease. J Pharmacol Exp Ther. [2]. Becanovic K, et al. Effects of a Novel Psychomotor Stabilizer, IRL790, on Biochemical Measures of Synaptic Markers and Neurotransmission. J Pharmacol Exp Ther. 2020;374(1):126-133.

Solubility Data

Solubility (In Vitro)

H2O: 100 mg/mL (142.70 mM) DMSO: 20.83 mg/mL (29.72 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (2.97 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 20.8 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: ≥ 2.08 mg/mL (2.97 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 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 3: ≥ 2.08 mg/mL (2.97 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 20.8 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. Solubility in Formulation 4: 16.67 mg/mL (23.79 mM) in PBS (add these co-solvents sequentially from left to right, and one by one), clear solution; with ultrasonication.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	1.4270 mL	7.1350 mL	14.2700 mL
	5 mM	0.2854 mL	1.4270 mL	2.8540 mL
	10 mM	0.1427 mL	0.7135 mL	1.4270 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.