Orexin receptor antagonist 3 (example 216) is an antagonist of the orexin receptor, and the information comes from example 216 of patent WO2011050198A1.

Physicochemical Properties

Molecular Formula	C21H22N8O3
Molecular Weight	434.451182842255
Exact Mass	434.181
CAS #	1293282-55-9
PubChem CID	67116386
Appearance	Off-white to light yellow solid powder
LogP	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Heavy Atom Count	32
Complexity	690
Defined Atom Stereocenter Count	0
SMILES	O=C(C1=C(C=CC=C1N1N=CC=N1)[N+](=O)[O-])N1CC2CN(C3N=C(C)C=C(C)N=3)CC2C1
InChi Key	MPDQVXKSEUGRGO-UHFFFAOYSA-N
InChi Code	InChI=1S/C21H22N8O3/c1-13-8-14(2)25-21(24-13)27-11-15-9-26(10-16(15)12-27)20(30)19-17(28-22-6-7-23-28)4-3-5-18(19)29(31)32/h3-8,15-16H,9-12H2,1-2H3
Chemical Name	[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-nitro-6-(triazol-2-yl)phenyl]methanone
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]. Disubstituted octahy - dropyrrolo [3,4-c] pyrroles as orexin receptor modulators. WO2011050198A1.

Solubility Data

Solubility (In Vitro)

DMSO: 33.33 mg/mL (76.72 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 3.33 mg/mL (7.66 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 33.3 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: ≥ 3.33 mg/mL (7.66 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 33.3 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: ≥ 3.33 mg/mL (7.66 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 33.3 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	2.3018 mL	11.5088 mL	23.0176 mL
	5 mM	0.4604 mL	2.3018 mL	4.6035 mL
	10 mM	0.2302 mL	1.1509 mL	2.3018 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.