Obafistat is a potent inhibitor of aldehyde-keto reductase AKR1C3 with IC50 of 1.2 nM for human AKR1C3.

Physicochemical Properties

Molecular Formula	C15H16FN5O3S
Molecular Weight	365.38
Exact Mass	365.095
CAS #	2160582-57-8
PubChem CID	132166612
Appearance	White to off-white solid powder
Density	1.5±0.1 g/cm3
Boiling Point	623.3±65.0 °C at 760 mmHg
Flash Point	330.8±34.3 °C
Vapour Pressure	0.0±1.8 mmHg at 25°C
Index of Refraction	1.642
LogP	0.46
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	25
Complexity	613
Defined Atom Stereocenter Count	0
SMILES	S(C1C=CC=C(C=1)F)(N1[C@H]2CN(C(C3C=NNN=3)=O)C[C@@H]1CC2)(=O)=O
InChi Key	MQFQQVWKRIYYPY-UHFFFAOYSA-N
InChi Code	InChI=1S/C15H16FN5O3S/c16-10-2-1-3-13(6-10)25(23,24)21-11-4-5-12(21)9-20(8-11)15(22)14-7-17-19-18-14/h1-3,6-7,11-12H,4-5,8-9H2,(H,17,18,19)
Chemical Name	[8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2H-triazol-4-yl)methanone
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 Note: This product requires protection from light (avoid light exposure) during transportation and storage.
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]. Marcus Koppitz, et al. [8-(phenylsulfonyl)-3,8-diazabicyclo[3.2.1]oct-3-yl] (1h-1,2,3-triazol-4-yl)methanones. WO2017202817A1.

Solubility Data

Solubility (In Vitro)

DMSO: 62.5 mg/mL (171.05 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (5.69 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 20.8 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: ≥ 2.08 mg/mL (5.69 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. Solubility in Formulation 3: ≥ 2.08 mg/mL (5.69 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	2.7369 mL	13.6844 mL	27.3688 mL
	5 mM	0.5474 mL	2.7369 mL	5.4738 mL
	10 mM	0.2737 mL	1.3684 mL	2.7369 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.