I-BRD9 is a BRD9 specific inhibitor, identified by scientists at GlaxoSmithKline. I-BRD9 is a potent and selective binder to BRD9 with a pIC50 in a Time-Resolved FRET assay of 7.3. BRD4 was used as a representative member of the BET family for initial selectivity screening, I-BRD9 displayed a pIC50 of 5.3 against this protein. (//www.thesgc.org/chemical-probes/I-BRD9)

Physicochemical Properties

Molecular Formula	C22H22F3N3O3S2
Molecular Weight	497.5512
Exact Mass	497.105
CAS #	1714146-59-4
Related CAS #	1714146-59-4;
PubChem CID	91668541
Appearance	White to off-white solid powder
Density	1.5±0.1 g/cm3
Boiling Point	721.0±70.0 °C at 760 mmHg
Flash Point	389.9±35.7 °C
Vapour Pressure	0.0±2.3 mmHg at 25°C
Index of Refraction	1.655
LogP	2.18
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Heavy Atom Count	33
Complexity	915
Defined Atom Stereocenter Count	0
InChi Key	YQYSVMKCMIUCHY-WJOKGBTCSA-N
InChi Code	InChI=1S/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t31-/m1/s1
Chemical Name	5-ethyl-4,5-dihydro-4-oxo-N-(tetrahydro-1,1-dioxido-2H-thiopyran-4-yl)-7-[3-(trifluoromethyl)phenyl]-thieno[3,2-c]pyridine-2-carboximidamide
Synonyms	I-BRD9 I-BRD-9 I-BRD 9
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	I-BRD9 (10 μM, 6 hours) regulates immunological pathways and cancer [1]. I-BRD9 (10 μM) exhibits exceptional wider bromodomain selectivity together with robust BRD9 affinity [1]. I-BRD9 (10 μM) exhibits affinity with pIC50 values of 7.3 μM, 5.3 μM, and 6.8 μM for BRD9 (TR-FRET), BRD4 BD1 (TR-FRET), and BRD9 NanoBRET [1]. The high water solubility (CLND) of 359 μM is exhibited by I-BRD9 (10 μM)[1]. In HUT-78 cell lysates, I-BRD9 (10 μM) exhibits >625-fold selectivity for binding to endogenous BRD9 (versus BET family member BRD3) [1].
Cell Assay	RT-PCR[1] Cell Types: Kasumi-1 Cell Tested Concentrations: 10 μM Incubation Duration: 6 hrs (hours) Experimental Results: demonstrated that 4 genes (CLEC1, 62 DUSP6, 63 FES64 and SAMSN165) were strongly down-regulated and not affected by I-BET151.
References	[1]. Discovery of I-BRD9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition. J Med Chem.

Solubility Data

Solubility (In Vitro)

DMSO : ~13.89 mg/mL (~27.92 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 1.39 mg/mL (2.79 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 13.9 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: ≥ 1.39 mg/mL (2.79 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 13.9 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: ≥ 1.39 mg/mL (2.79 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 13.9 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	2.0098 mL	10.0492 mL	20.0985 mL
	5 mM	0.4020 mL	2.0098 mL	4.0197 mL
	10 mM	0.2010 mL	1.0049 mL	2.0098 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.