Physicochemical Properties
| Molecular Formula | C14H13N3OS |
| Molecular Weight | 271.337521314621 |
| Exact Mass | 271.077 |
| CAS # | 892686-59-8 |
| PubChem CID | 16459674 |
| Appearance | Off-white to light yellow solid powder |
| LogP | 3.5 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Heavy Atom Count | 19 |
| Complexity | 436 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | OC1N(C2SC3C(=CC=CC=3)N=2)N=C2CCCCC=12 |
| InChi Key | QWUHPPCZZXKXOQ-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C14H13N3OS/c18-13-9-5-1-2-6-10(9)16-17(13)14-15-11-7-3-4-8-12(11)19-14/h3-4,7-8,16H,1-2,5-6H2 |
| Chemical Name | 2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1H-indazol-3-one |
| 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 | With IC50 values of 1.1 ± 0.2 μM and 1.3 ± 0.2 μM, respectively, BD750 inhibits the proliferation of human T cells stimulated by anti-CD3/anti-CD28 mAb or alloantigen in a dose-dependent manner [1]. Additionally, BD750 prevents the proliferation of human T cells induced by PMA/ionomycine or PHA, as well as that of mouse T cells induced by ConA, PMA/ionomycine, or alloantigens [1]. BD750 (5 or 20 μM) inhibits LPS-induced JAK-STAT5 signaling in DCs [2]. |
| ln Vivo | BD750 can promote tolerance dendritic cells (tolDC) and their function in experimental autoimmune encephalitis (EAE) in mice [2]. |
| Cell Assay |
Western blot analysis[2] Cell Types: purified immature DC. Tested Concentrations: 1, 5 or 20 μM. Incubation Duration: 12 hrs (hours). Experimental Results: Fewer small dendrites and smaller clusters compared to typical mDC (5 or 20 μM). Higher doses Dramatically diminished the levels of IL-6, IL-12, TNF-α, IL-1β, and IL-23 produced by LPS-stimulated DCs. |
| Animal Protocol |
Animal/Disease Models: Female C57BL/6 mice (10 weeks old, 19-21 g) [2]. Doses: 20μM. Route of Administration: IV, process DC on days 7, 11 and 15 after first PTX injection (dpi 7, 11 and 15). Experimental Results: The frequency of Th1 and Th17 cells was Dramatically diminished and the percentage of Treg cells was increased compared to mice receiving PBS. |
| References |
[1]. BD750, a benzothiazole derivative, inhibits T cell proliferation by affecting the JAK3/STAT5 signalling pathway. Br J Pharmacol. 2013 Feb;168(3):632-43. [2]. Tolerogenic dendritic cells induced by BD750 ameliorate proinflammatory T cell responses and experimental autoimmune encephalitis in mice. Mol Med. 2017 Oct;23:204-214. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~125 mg/mL (~460.68 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (7.67 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.6854 mL | 18.4271 mL | 36.8541 mL | |
| 5 mM | 0.7371 mL | 3.6854 mL | 7.3708 mL | |
| 10 mM | 0.3685 mL | 1.8427 mL | 3.6854 mL |