ATP synthase inhibitor 2 is a Pseudomonas aeruginosa (PA) ATP synthase inhibitor (IC50=10 μg/mL), which can completely inhibit the ATP synthesis activity of Pseudomonas aeruginosa (PA) at 128 μg/mL.

Physicochemical Properties

Molecular Formula	C21H22N2O3S
Molecular Weight	382.48
Exact Mass	382.135
CAS #	2814540-76-4
Related CAS #	ATP synthase inhibitor 2 TFA
PubChem CID	164887566
Appearance	White to off-white solid powder
LogP	4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Heavy Atom Count	27
Complexity	470
Defined Atom Stereocenter Count	1
SMILES	C(C1=CC2C=CC=CC=2N=C1SC)N[C@H](C(=O)OC)CC1C=CC(=CC=1)O
InChi Key	WIDVPHSBAXLSEU-IBGZPJMESA-N
InChi Code	InChI=1S/C21H22N2O3S/c1-26-21(25)19(11-14-7-9-17(24)10-8-14)22-13-16-12-15-5-3-4-6-18(15)23-20(16)27-2/h3-10,12,19,22,24H,11,13H2,1-2H3/t19-/m0/s1
Chemical Name	methyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylsulfanylquinolin-3-yl)methylamino]propanoate
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

Targets	IC50: 10 μg/mL (Pseudomonas aeruginosa ATP synthase)[1]
ln Vitro	Compound 22, also known as ATP synthase inhibitor 2, (0-256 μg/mL; 12-15 h) inhibits Pseudomonas aeruginosa's ability to synthesize ATP, although it does not exhibit whole cell antibiotic activity[1].
Cell Assay	Cell Viability Assay[1] Cell Types: MSSA and WTPA Tested Concentrations: 0-256 μg/mL Incubation Duration: 12-15 hrs (hours) Experimental Results: demonstrated no activities against MSSA and WTPA (MICs>128 μg/mL and >256 μg/mL, respectively).
References	[1]. Synthesis and Evaluation of Pseudomonas aeruginosa ATP Synthase Inhibitors. ACS Omega.

Solubility Data

Solubility (In Vitro)

DMSO: 250 mg/mL (653.63 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (5.44 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 2: ≥ 2.08 mg/mL (5.44 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	2.6145 mL	13.0726 mL	26.1452 mL
	5 mM	0.5229 mL	2.6145 mL	5.2290 mL
	10 mM	0.2615 mL	1.3073 mL	2.6145 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.