LAS101057 is a potent, selective, orally bioavailable A2B receptor blocker (antagonist).

Physicochemical Properties

Molecular Formula	C18H14FN5O
Molecular Weight	335.3424
Exact Mass	335.118
CAS #	925676-48-8
PubChem CID	16071896
Appearance	Typically exists as solid at room temperature
Density	1.400±0.06 g/cm3 (20 °C, 760 mmHg)
Boiling Point	509.2±50.0 °C (760 mmHg)
LogP	3.161
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	25
Complexity	474
Defined Atom Stereocenter Count	0
SMILES	O=C(C1CC1)NC1C=NC(C2C(F)=CN=CC=2)=C(C2C=CC=NC=2)N=1
InChi Key	XUYURJQIMYCWBB-UHFFFAOYSA-N
InChi Code	InChI=1S/C18H14FN5O/c19-14-9-21-7-5-13(14)17-16(12-2-1-6-20-8-12)23-15(10-22-17)24-18(25)11-3-4-11/h1-2,5-11H,3-4H2,(H,23,24,25)
Chemical Name	N-[5-(3-fluoropyridin-4-yl)-6-pyridin-3-ylpyrazin-2-yl]cyclopropanecarboxamide
Synonyms	LAS 101057; LAS-101057; LAS101057
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 Vivo	LAS101057 suppresses acetyl-beta-methylcholine's AHR at levels nearly equal to those of cetyl alcohol [1] and successfully prevents acetyl-beta-methylcholine-induced AHR at 3 mg/kg and 10 mg/kg, respectively.
References	[1]. Paul Eastwood, et al. Discovery of LAS101057: A Potent, Selective, and Orally Efficacious A2B Adenosine Receptor Antagonist. ACS Med Chem Lett. 2011 Mar 10; 2(3): 213-218.

Solubility Data

Solubility (In Vitro)

DMSO : ≥ 125 mg/mL (~372.76 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (6.20 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 (6.20 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	2.9820 mL	14.9102 mL	29.8205 mL
	5 mM	0.5964 mL	2.9820 mL	5.9641 mL
	10 mM	0.2982 mL	1.4910 mL	2.9820 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.