ML251 is a potent nanomolar T. brucei and T. cruzi phosphofructokinase (PFK) inhibitor, inhibiting T. brucei PFK (IC50=0.37 μM) and T. cruzi PFK (IC50=0.13 μM). ML251 can be used for parasite research.

Physicochemical Properties

Molecular Formula	C17H13CL2N3O4S
Molecular Weight	426.27
Exact Mass	425
CAS #	1486482-16-9
PubChem CID	53255421
Appearance	White to off-white solid powder
Density	1.6±0.1 g/cm3
Index of Refraction	1.669
LogP	3.61
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	27
Complexity	608
Defined Atom Stereocenter Count	0
SMILES	ClC1=C(C([H])=C([H])C(=C1[H])C([H])([H])C(N([H])C1C([H])=C([H])C(=C([H])C=1[H])S(N([H])C1C([H])=C([H])ON=1)(=O)=O)=O)Cl
InChi Key	AIDVIFPYWYKRCE-UHFFFAOYSA-N
InChi Code	InChI=1S/C17H13Cl2N3O4S/c18-14-6-1-11(9-15(14)19)10-17(23)20-12-2-4-13(5-3-12)27(24,25)22-16-7-8-26-21-16/h1-9H,10H2,(H,20,23)(H,21,22)
Chemical Name	2-(3,4-Dichlorophenyl)-N-[4-(1,2-oxazol-3-ylsulfamoyl)phenyl]acetamide
Synonyms	ML251ML-251ML 251
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	The toxicity of ML251 (T. brucei; 0~33.3 μg/mL) is moderate and depends on the dose [1].
Cell Assay	Cytotoxicity assay [1] Cell Types: T. brucei Tested Concentrations: 0~33.3 μg/mL Incubation Duration: Experimental Results: Cell viability diminished in a dose-dependent manner.
References	[1]. Identification of ML251, a Potent Inhibitor of T. brucei and T. cruzi Phosphofructokinase. ACS Med Chem Lett. 2013;5(1):12-17.

Solubility Data

Solubility (In Vitro)

DMSO : ~250 mg/mL (~586.48 mM)

Solubility (In Vivo)

Solubility in Formulation 1: 2.08 mg/mL (4.88 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 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 (4.88 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	2.3459 mL	11.7297 mL	23.4593 mL
	5 mM	0.4692 mL	2.3459 mL	4.6919 mL
	10 mM	0.2346 mL	1.1730 mL	2.3459 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.