GSK598809 is a selective antagonist of dopamine D3 receptor (DRD3) with pKi of 8.9.

Physicochemical Properties

Molecular Formula	C22H23F4N5OS
Molecular Weight	481.509536981583
Exact Mass	481.155
CAS #	863680-45-9
Related CAS #	(-)-GSK598809 hydrochloride;863766-31-8;(-)-GSK598809;863680-46-0
PubChem CID	24743758
Appearance	Typically exists as solid at room temperature
LogP	4.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	7
Heavy Atom Count	33
Complexity	704
Defined Atom Stereocenter Count	0
InChi Key	ZKRWPAYTJMRKLJ-UHFFFAOYSA-N
InChi Code	InChI=1S/C22H23F4N5OS/c1-13-18(32-12-27-13)19-28-29-20(30(19)2)33-7-3-6-31-10-15-9-21(15,11-31)16-5-4-14(8-17(16)23)22(24,25)26/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3
Chemical Name	5-[5-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
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	pKi: DRD3[1][2].
ln Vivo	Both GSK598809 and cocaine raise the peak mean arterial blood pressure. In comparison to its vehicle, there are significant differences in the least square means for both cocaine doses. In comparison to its carrier, the least square mean differences for both GSK598809 dosages are substantial. A previous it test on the means of the fitted regression model investigates the experimental topic of interest, which is whether GSK598809 significantly increases cocaine effects on peak mean arterial blood pressure. The pressor effects of 5.6 mg/kg and 1.7 mg/kg cocaine are markedly enhanced by a dosage of 3 mg/kg GSK598809[1].
References	[1]. Appel NM, et al. Dopamine D3 Receptor Antagonist (GSK598809) Potentiates the Hypertensive Effects of Cocaine in Conscious, Freely-Moving Dogs. J Pharmacol Exp Ther. 2015 Sep;354(3):484-92. [2]. Micheli F, et al. 1,2,4-Triazolyl azabicyclo[3.1.0]hexanes: a new series of potent and selective dopamine D(3) receptor antagonists. J Med Chem. 2010 Jan 14;53(1):374-91

Solubility Data

Solubility (In Vitro)

DMSO: 83.33 mg/mL (173.06 mM) 1M HCl: 28.57 mg/mL (59.33 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (4.32 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 (4.32 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 (4.32 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	2.0768 mL	10.3840 mL	20.7680 mL
	5 mM	0.4154 mL	2.0768 mL	4.1536 mL
	10 mM	0.2077 mL	1.0384 mL	2.0768 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.