VU0420373 is a potent activator of heme sensor system (HssRS) with EC50 of 10.7 μM and pEC50 of 4.97. VU0420373 induces heme biosynthesis and is toxic to fermentative Staphylococcus aureus.

Physicochemical Properties

Molecular Formula	C15H11FN2O
Molecular Weight	254.26
Exact Mass	254.086
CAS #	38376-29-3
PubChem CID	136226476
Appearance	Off-white to light yellow solid powder
LogP	3.588
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	19
Complexity	302
Defined Atom Stereocenter Count	0
SMILES	FC1=CC=CC=C1C1NN=C(C2=CC=CC=C2O)C=1
InChi Key	SJPGLKXXUIEFLO-UHFFFAOYSA-N
InChi Code	InChI=1S/C15H11FN2O/c16-12-7-3-1-5-10(12)13-9-14(18-17-13)11-6-2-4-8-15(11)19/h1-9,19H,(H,17,18)
Chemical Name	2-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]phenol
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	EC50: 10.7 μM (HssRS)[1] pEC50: 4.97 (HssRS)[1]
ln Vitro	Compound 2e, VU0420373, exhibits an IC50 of greater than 60 μM for both aerobic and anaerobic conditions[1]. VU0420373 can preadapt S at 40 μM for 2, 4, 6, and 8 hours. aureus to a hazardous level of heme (20 μM)[1].
References	[1]. Brendan F Dutter, et al. Decoupling Activation of Heme Biosynthesis From Anaerobic Toxicity in a Molecule Active in Staphylococcus Aureus. ACS Chem Biol. 2016 May 20;11(5):1354-61.

Solubility Data

Solubility (In Vitro)

DMSO : 50 mg/mL (196.65 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 1 mg/mL (3.93 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 10.0 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 to the above solution and mix evenly; then add 450 μL of 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: ≥ 1 mg/mL (3.93 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 10.0 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	3.9330 mL	19.6649 mL	39.3298 mL
	5 mM	0.7866 mL	3.9330 mL	7.8660 mL
	10 mM	0.3933 mL	1.9665 mL	3.9330 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.