MGL-IN-1 is a effective, selective and irreversible inhibitor of MGL (β-lactam monoacylglycerol lipase). MGL-IN-1 alleviates disease symptoms in an in vivo multiple sclerosis model and displays analgesic effects in an in vivo acute inflammatory pain model. MGL-IN-1 has high membrane permeability and BBB (blood-brain barrier) permeability.

Physicochemical Properties

Molecular Formula	C24H22FN5O4
Molecular Weight	463.4694
Exact Mass	463.165
CAS #	1881244-28-5
PubChem CID	127032456
Appearance	White to off-white solid powder
Density	1.5±0.1 g/cm3
Boiling Point	660.5±65.0 °C at 760 mmHg
Flash Point	353.2±34.3 °C
Vapour Pressure	0.0±2.0 mmHg at 25°C
Index of Refraction	1.735
LogP	1.14
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	34
Complexity	773
Defined Atom Stereocenter Count	2
SMILES	C1CN(CCC1N2[C@@H]([C@H](C2=O)C3=CC=C(C=C3)F)C4=CC5=C(C=C4)OCO5)C(=O)N6C=NC=N6
InChi Key	XRIROGBLGLPXQI-FGZHOGPDSA-N
InChi Code	InChI=1S/C24H22FN5O4/c25-17-4-1-15(2-5-17)21-22(16-3-6-19-20(11-16)34-14-33-19)30(23(21)31)18-7-9-28(10-8-18)24(32)29-13-26-12-27-29/h1-6,11-13,18,21-22H,7-10,14H2/t21-,22-/m1/s1
Chemical Name	(3R,4S)-4-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one
Synonyms	NF1819; NF 1819; NF-1819
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

References

[1]. Development and Pharmacological Characterization of Selective Blockers of 2-Arachidonoyl Glycerol Degradation with Efficacy in Rodent Models of Multiple Sclerosis and Pain. J Med Chem. 2016 Mar 24;59(6):2612-32.

Solubility Data

Solubility (In Vitro)

DMSO : ~62.5 mg/mL (~134.86 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (4.49 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 (4.49 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 ultrasonication. 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 (4.49 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.1576 mL	10.7882 mL	21.5764 mL
	5 mM	0.4315 mL	2.1576 mL	4.3153 mL
	10 mM	0.2158 mL	1.0788 mL	2.1576 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.