AGN 196996 is a highly active RARα selective inhibitor (antagonist) with Ki of 2 nM and extremely low affinity for RARβ and RARγ (Ki of 1087 nM and 8523 nM, respectively).

Physicochemical Properties

Molecular Formula	C24H20BRNO5
Molecular Weight	482.323306083679
Exact Mass	481.052
CAS #	958295-17-5
PubChem CID	24785198
Appearance	White to off-white solid powder
Density	1.453±0.06 g/cm3 (20 °C, 760 mmHg)
Boiling Point	619.8±55.0 °C (760 mmHg)
LogP	5.41
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	31
Complexity	640
Defined Atom Stereocenter Count	0
InChi Key	BUGXGZOGQGUTBC-UHFFFAOYSA-N
InChi Code	InChI=1S/C24H20BrNO5/c1-3-31-22-19(21(27)15-6-4-14(2)5-7-15)12-17(13-20(22)25)23(28)26-18-10-8-16(9-11-18)24(29)30/h4-13H,3H2,1-2H3,(H,26,28)(H,29,30)
Chemical Name	4-[[3-bromo-4-ethoxy-5-(4-methylbenzoyl)benzoyl]amino]benzoic acid
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

References

[1]. Antagonists of retinoic acid receptors (RARs) are potent growth inhibitors of prostate carcinoma cells. Br J Cancer. 2001 Aug 3;85(3):453-62. [2]. An antagonist of retinoic acid receptors more effectively inhibits growth of human prostate cancer cells than normal prostate epithelium. Br J Cancer. 2004 Aug 2;91(3):580-8.

Solubility Data

Solubility (In Vitro)

DMSO : ~250 mg/mL (~518.33 mM)

Solubility (In Vivo)

Solubility in Formulation 1: 2.08 mg/mL (4.31 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. 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. Solubility in Formulation 2: ≥ 2.08 mg/mL (4.31 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 20.8 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	2.0733 mL	10.3666 mL	20.7331 mL
	5 mM	0.4147 mL	2.0733 mL	4.1466 mL
	10 mM	0.2073 mL	1.0367 mL	2.0733 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.