TSHR antagonist S37b is a low-activity isomer of TSHR antagonist S37a and has a minor inhibitory effect on thyroid stimulating hormone receptor TSHR. TSHR antagonist S37b may be utilized to study thyroid function.

Physicochemical Properties

Molecular Formula	C25H20N2O3S2
Molecular Weight	460.57
Exact Mass	460.091
CAS #	2143452-22-4
Related CAS #	TSHR antagonist S37a;2143452-20-2
PubChem CID	129427314
Appearance	Off-white to light yellow solid powder
LogP	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	32
Complexity	907
Defined Atom Stereocenter Count	7
SMILES	C1(=O)[C@]2([H])[C@@]([H])([C@@]3([H])C[C@]2([H])[C@]2([H])[C@@H](C4=CC=CC=C4)C4SC(=O)NC=4S[C@]32[H])C(=O)N1C1=CC=CC=C1
InChi Key	YGFJFPYQZCZNIH-BYXVQRNISA-N
InChi Code	InChI=1S/C25H20N2O3S2/c28-23-18-14-11-15(19(18)24(29)27(23)13-9-5-2-6-10-13)20-17(14)16(12-7-3-1-4-8-12)21-22(31-20)26-25(30)32-21/h1-10,14-20H,11H2,(H,26,30)/t14-,15-,16-,17-,18+,19-,20-/m1/s1
Chemical Name	(1R,2R,9S,10R,11S,12S,16S)-9,14-diphenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
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	TSHR[1]
References	[1]. A New Highly Thyrotropin Receptor-Selective Small-Molecule Antagonist with Potential for the Treatment of Graves' Orbitopathy. Thyroid. 2019 Jan;29(1):111-123.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (217.12 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (5.43 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 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 (5.43 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 25.0 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: ≥ 2.5 mg/mL (5.43 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	2.1712 mL	10.8561 mL	21.7122 mL
	5 mM	0.4342 mL	2.1712 mL	4.3424 mL
	10 mM	0.2171 mL	1.0856 mL	2.1712 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.