(3R,4R)-A2-32-01 is a novel and potent anti-virulence drug acting as a specific caseinolytic protein proteases (ClpP) inhibitor with an EC50 of 4.5 μM.

Physicochemical Properties

Molecular Formula	C19H27NO2
Molecular Weight	301.423185586929
Exact Mass	301.204
CAS #	1359752-95-6
Related CAS #	(3S,4S)-A2-32-01
PubChem CID	57403969
Appearance	Colorless to light yellow liquid
LogP	5.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	11
Heavy Atom Count	22
Complexity	342
Defined Atom Stereocenter Count	2
SMILES	C=CCCCCCCC[C@@H]1[C@H](OC1=O)CCC2=CN=CC=C2
InChi Key	WBHVHPLFRGISDD-QZTJIDSGSA-N
InChi Code	InChI=1S/C19H27NO2/c1-2-3-4-5-6-7-8-11-17-18(22-19(17)21)13-12-16-10-9-14-20-15-16/h2,9-10,14-15,17-18H,1,3-8,11-13H2/t17-,18-/m1/s1
Chemical Name	(3R,4R)-3-non-8-enyl-4-(2-pyridin-3-ylethyl)oxetan-2-one
Synonyms	(3R,4R)A23201 (3R,4R) A2 32 01
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

Development and characterization of improved β-lactone-based anti-virulence drugs targetingClpP. Bioorg Med Chem. 2012 Jan 15;20(2):583-91.

Solubility Data

Solubility (In Vitro)

DMSO : ~200 mg/mL (~663.53 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 5 mg/mL (16.59 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 50.0 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: ≥ 5 mg/mL (16.59 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 50.0 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: ≥ 5 mg/mL (16.59 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 50.0 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	3.3176 mL	16.5881 mL	33.1763 mL
	5 mM	0.6635 mL	3.3176 mL	6.6353 mL
	10 mM	0.3318 mL	1.6588 mL	3.3176 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.