AN3199 is a PDE4 inhibitor (antagonist) with IC50 of 94.5 nM. AN3199 may be utilized to study diseases related to inflammation, like asthma and chronic obstructive pulmonary disease (COPD).

Physicochemical Properties

Molecular Formula	C17H18BNO5
Molecular Weight	327.139524936676
Exact Mass	327.127
CAS #	1187187-10-5
PubChem CID	46884349
Appearance	White to off-white solid powder
Density	1.3±0.1 g/cm3
Boiling Point	468.7±55.0 °C at 760 mmHg
Flash Point	237.3±31.5 °C
Vapour Pressure	0.0±1.2 mmHg at 25°C
Index of Refraction	1.581
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	24
Complexity	424
Defined Atom Stereocenter Count	0
InChi Key	BJXLLSAUQIAPDB-UHFFFAOYSA-N
InChi Code	InChI=1S/C17H18BNO5/c1-2-3-8-22-17(20)12-4-7-16(19-10-12)24-14-5-6-15-13(9-14)11-23-18(15)21/h4-7,9-10,21H,2-3,8,11H2,1H3
Chemical Name	butyl 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carboxylate
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	AN3199 (compound 11) mostly vanishes in mouse plasma (98.0%) after an hour and is changed into the equivalent acid (76.6) [1].
References	[1]. Design and synthesis of boron-containing PDE4 inhibitors using soft-drug strategy for potential dermatologic anti-inflammatory application. Bioorg Med Chem Lett. 2010 Apr 1;20(7):2270-4. [2]. Preparation of boron-containing small molecules as anti-inflammatory agents. From PCT Int. Appl. (2009), WO 2009111676 A2 20090911.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~305.68 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (7.64 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 (7.64 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 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 (7.64 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 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	3.0568 mL	15.2840 mL	30.5680 mL
	5 mM	0.6114 mL	3.0568 mL	6.1136 mL
	10 mM	0.3057 mL	1.5284 mL	3.0568 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.