CID1231538, a benzothiazole analog, is a potent GPR35 antagonist. GPR35 is a G protein-coupled receptor (GPCR).

Physicochemical Properties

Molecular Formula	C26H22CLN3O3S2
Molecular Weight	524.05
Exact Mass	523.079
CAS #	354126-20-8
PubChem CID	1231538
Appearance	White to off-white solid powder
Density	1.5±0.1 g/cm3
Index of Refraction	1.725
LogP	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	35
Complexity	733
Defined Atom Stereocenter Count	0
InChi Key	GMOURXCDGUPWHH-UHFFFAOYSA-N
InChi Code	InChI=1S/C26H22ClN3O3S2/c27-18-7-5-17(6-8-18)16-34-26-29-22-10-9-19(15-23(22)35-26)28-24(31)20-3-1-2-4-21(20)25(32)30-11-13-33-14-12-30/h1-10,15H,11-14,16H2,(H,28,31)
Chemical Name	N-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide
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 Note: This product requires protection from light (avoid light exposure) during transportation and storage.
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

ln Vitro	Due to its correlation with a multitude of illnesses, such as type 2 diabetes, nociceptive pain, inflammation, moderate mental retardation syndrome, metabolic problems, and gastric cancer, GPR35 has drawn particular attention[1].
References	[1]. Structure-activity relationships of benzothiazole GPR35 antagonists. Bioorg Med Chem Lett. 2017;27(3):612-615.

Solubility Data

Solubility (In Vitro)

DMSO: 50 mg/mL (95.41 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 1 mg/mL (1.91 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 10.0 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 to the above solution and mix evenly; then add 450 μL of 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: ≥ 1 mg/mL (1.91 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 10.0 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	1.9082 mL	9.5411 mL	19.0821 mL
	5 mM	0.3816 mL	1.9082 mL	3.8164 mL
	10 mM	0.1908 mL	0.9541 mL	1.9082 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.