(Rac)-Zevaquenabant ((Rac)-MRI-1867, compound 6b) is a CB1R/iNOS dual-targeting inhibitor (antagonist) with a Ki of 5.7 nM for CB1R. (Rac)-Zevaquenabant may be utilized in liver fibrosis research.

Physicochemical Properties

Molecular Formula	C25H21CLF3N5O2S
Molecular Weight	547.98
Exact Mass	547.105
CAS #	1610420-28-4
Related CAS #	Zevaquenabant;1998760-00-1
PubChem CID	162640997
Appearance	White to off-white solid powder
Density	1.4±0.1 g/cm3
Boiling Point	651.5±65.0 °C at 760 mmHg
Flash Point	347.8±34.3 °C
Vapour Pressure	0.0±2.0 mmHg at 25°C
Index of Refraction	1.630
LogP	4.65
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	37
Complexity	989
Defined Atom Stereocenter Count	0
SMILES	C/C(=N/C(=N/S(=O)(=O)C1=CC=C(C=C1)C(F)(F)F)/N2CC(C(=N2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4)/N
InChi Key	NLXIJZHFEOSWPU-UHFFFAOYSA-N
InChi Code	InChI=1S/C25H21ClF3N5O2S/c1-16(30)31-24(33-37(35,36)21-13-9-19(10-14-21)25(27,28)29)34-15-22(17-5-3-2-4-6-17)23(32-34)18-7-11-20(26)12-8-18/h2-14,22H,15H2,1H3,(H2,30,31,33)
Chemical Name	(NZ)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
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	CB1R/iNOS[1]
References	[1]. Design, Synthesis, and Biological Evaluation of Novel, Non-Brain-Penetrant, Hybrid Cannabinoid CB 1 R Inverse Agonist/Inducible Nitric Oxide Synthase (iNOS) Inhibitors for the Treatment of Liver Fibrosis.

Solubility Data

Solubility (In Vitro)

DMSO: 50 mg/mL (91.24 mM)

Solubility (In Vivo)

Solubility in Formulation 1: 2.5 mg/mL (4.56 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% 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 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 (4.56 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	1.8249 mL	9.1244 mL	18.2488 mL
	5 mM	0.3650 mL	1.8249 mL	3.6498 mL
	10 mM	0.1825 mL	0.9124 mL	1.8249 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.