5-HT2B antagonist-1 is an orally bioactive 5-HT2B receptor blocker (antagonist) with IC50 of 33.4 nM, may be utilized to study diseases characterized by 5-HT2B receptor signaling, like hepatocellular carcinoma, cardiovascular disease, or gastrointestinal disease.

Physicochemical Properties

Molecular Formula	C11H14BRN5
Molecular Weight	296.17
Exact Mass	444.165
CAS #	393129-91-4
PubChem CID	1276160
Appearance	White to off-white solid powder
LogP	5.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	30
Complexity	689
Defined Atom Stereocenter Count	0
SMILES	C1(=CC=C(C=C1)Br)NC1NC(N=C(N=1)N)(C)C
InChi Key	VDTGYRUIQQDQTL-UHFFFAOYSA-N
InChi Code	InChI=1S/C22H28N4O2S2/c1-15-16(2)29-21-19(15)20(23-14-24-21)25-10-12-26(13-11-25)30(27,28)18-8-6-17(7-9-18)22(3,4)5/h6-9,14H,10-13H2,1-5H3
Chemical Name	4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
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

ln Vitro	5-HT2B antagonist-1 (compound 5g) exhibits sodium channel binding activity, as evidenced by its IC50 values, which vary from 12.6 to 57.5 μM [1]. Compound 1-e, also known as 5-HT2B antagonist-1, suppresses 5-HT2B receptor activation in the CHO-K1 cell line by less than 50% at 1 μM [3].
ln Vivo	In rats with irritable bowel syndrome (IBS), oral gavage with 5-HT2B antagonist-1 (compound 15) at a dose of 30 mg/kg can considerably diminish visceral hypersensitivity [2].
References	[1]. Synthesis and in vitro evaluation of 2,4-diamino-1,3,5-triazine derivatives as neuronal voltage-gated sodium channel blockers. Bioorg Med Chem Lett. 2009 Oct 1;19(19):5644. [2]. Structure-Based Discovery of Novel and Selective 5-Hydroxytryptamine 2B Receptor Antagonists for the Treatment of Irritable Bowel Syndrome. J Med Chem. 2016 Jan 28;59(2):707-20. [3]. 5-HT2B Antagonists. WO2015158214.

Solubility Data

Solubility (In Vitro)

DMSO : ≥ 33.33 mg/mL (~112.54 mM) H2O : ~12.5 mg/mL (~42.21 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 1.67 mg/mL (5.64 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 16.7 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 2: ≥ 1.67 mg/mL (5.64 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 16.7 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	3.3764 mL	16.8822 mL	33.7644 mL
	5 mM	0.6753 mL	3.3764 mL	6.7529 mL
	10 mM	0.3376 mL	1.6882 mL	3.3764 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.