Imnopitant is an NK1 receptor blocker (antagonist) (WO2020132716, compound 1).

Physicochemical Properties

Molecular Formula	C28H28F6N4O
Molecular Weight	550.54
Exact Mass	550.216
CAS #	290297-57-3
Related CAS #	Imnopitant dihydrochloride;290296-52-5
PubChem CID	9808518
Appearance	Typically exists as solid at room temperature
Density	1.3±0.1 g/cm3
Boiling Point	606.5±55.0 °C at 760 mmHg
Flash Point	320.6±31.5 °C
Vapour Pressure	0.0±1.7 mmHg at 25°C
Index of Refraction	1.540
LogP	4.65
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Heavy Atom Count	39
Complexity	793
Defined Atom Stereocenter Count	0
SMILES	CC1=CC=CC=C1C2=CC(=NC=C2C(=O)N(C)CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C
InChi Key	HCNNJLLLMSVTFH-UHFFFAOYSA-N
InChi Code	InChI=1S/C28H28F6N4O/c1-18-6-4-5-7-22(18)23-15-25(38-10-8-36(2)9-11-38)35-16-24(23)26(39)37(3)17-19-12-20(27(29,30)31)14-21(13-19)28(32,33)34/h4-7,12-16H,8-11,17H2,1-3H3
Chemical Name	N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-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	NK1
ln Vitro	An antagonist of the NK1 receptor is imnopitant[1].
References	[1]. WO2020132716.

Solubility Data

Solubility (In Vitro)

DMSO: 250 mg/mL (454.10 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (3.78 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 (3.78 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 (3.78 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	1.8164 mL	9.0820 mL	18.1640 mL
	5 mM	0.3633 mL	1.8164 mL	3.6328 mL
	10 mM	0.1816 mL	0.9082 mL	1.8164 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.