LolCDE-IN-1 is an inhibitor (blocker/antagonist) of the LolCDE complex with anti-bacterial effect.

Physicochemical Properties

Molecular Formula	C₂₁H₁₆FN₃O
Molecular Weight	345.37
Exact Mass	345.127
CAS #	1639933-78-0
PubChem CID	118720981
Appearance	Typically exists as solid at room temperature
LogP	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	26
Complexity	424
Defined Atom Stereocenter Count	0
InChi Key	DNZHPYAAJMOOPF-UHFFFAOYSA-N
InChi Code	InChI=1S/C21H16FN3O/c22-18-6-4-15(5-7-18)14-26-19-3-1-2-17(12-19)21-20(13-24-25-21)16-8-10-23-11-9-16/h1-13H,14H2,(H,24,25)
Chemical Name	4-[5-[3-[(4-fluorophenyl)methoxy]phenyl]-1H-pyrazol-4-yl]pyridine
Synonyms	LolCDEIN1; LolCDE IN 1
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

LolCDE-IN-1 (compound 2) impedes the activity of the LolCDE complex, which is necessary for lipoprotein transportation to the external membrane [1]. LolCDE-IN-1 suppresses E. bacteria ATCC 25922 and E. Coli ATCC 25922 ΔtolC, whose respective MICs were 8 μg/ml and 0.125 μg/ml[1]. By focusing on LolCDE and preventing lipoprotein transport to the outer membrane, LolCDE-IN-1 suppresses the development of bacteria [1].

References

[1]. Nayar AS, et al. Novel antibacterial targets and compounds revealed by a high-throughput cell wall reporter assay. J Bacteriol. 2015 May;197(10):1726-34.

Solubility Data

Solubility (In Vitro)

DMSO : ~41.67 mg/mL (~120.65 mM) H2O : < 0.1 mg/mL

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (6.02 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 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 (6.02 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	2.8954 mL	14.4772 mL	28.9545 mL
	5 mM	0.5791 mL	2.8954 mL	5.7909 mL
	10 mM	0.2895 mL	1.4477 mL	2.8954 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.