ML318 is a biarylnitrile inhibitor of PvdQ acylase (PvdQ acylase), which can bind to the acyl binding site with IC50 of 20 nM. ML318 inhibits Pseudomonas aeruginosa (PAO1) with IC50 of 19 μM. ML318 blocks pyrimidine production and limits P. aeruginosa growth under iron-limiting conditions.

Physicochemical Properties

Molecular Formula	C14H8F4N2
Molecular Weight	280.220336914063
Exact Mass	280.06
Elemental Analysis	C, 60.01; H, 2.88; F, 27.12; N, 10.00
CAS #	1610516-67-0
PubChem CID	56604881
Appearance	Solid powder
LogP	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Heavy Atom Count	20
Complexity	365
Defined Atom Stereocenter Count	0
InChi Key	DXQNDKQUHKVTTC-UHFFFAOYSA-N
InChi Code	InChI=1S/C14H8F4N2/c15-10-6-4-9(5-7-10)11(8-19)12-2-1-3-13(20-12)14(16,17)18/h1-7,11H
Chemical Name	(4-Fluoro-phenyl)-(6-trifluoromethyl-pyridin-2-yl)-acetonitrile
Synonyms	ML318; ML 318; ML-318; CID-56604881
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

ln Vitro	ML318 is a biaryl nitrile inhibitor of PvdQ acylase. ML318 inhibits PvdQ in vitro (IC50 = 20 nM) by binding in the acyl-binding site, as confirmed by the X-ray crystal structure of PvdQ bound to ML318. Additionally, the PvdQ inhibitor is active in a whole cell assay, preventing pyoverdine production and limiting the growth of P. aeruginosa under iron-limiting conditions.[1]
References	Identification of inhibitors of PvdQ, an enzyme involved in the synthesis of the siderophore pyoverdine

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~356.86 mM)

Solubility (In Vivo)

Solubility in Formulation 1: 2.5 mg/mL (8.92 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% 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 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 (8.92 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 ultrasonication. 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: 10% DMSO+40% PEG300+5% Tween-80+45% Saline: 2.5 mg/mL (8.92 mM)  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	3.5686 mL	17.8431 mL	35.6862 mL
	5 mM	0.7137 mL	3.5686 mL	7.1372 mL
	10 mM	0.3569 mL	1.7843 mL	3.5686 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.