AS2717638 is an orally bioavailable, selective lysophosphatidic acid receptor 5 (LPA5) antagonist (inhibitor) with IC50 of 38 nM for hLPA4. AS2717638 can also significantly improve ectopic pain induced by PGE2, PGF2α and AMPA.

Physicochemical Properties

Molecular Formula	C25H25N3O5
Molecular Weight	447.483106374741
Exact Mass	447.179
CAS #	2148339-28-8
PubChem CID	137333453
Appearance	White to off-white solid powder
LogP	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	33
Complexity	782
Defined Atom Stereocenter Count	0
SMILES	O=C(C1=CN(C2C3C=C(C)C=CC=3ON=2)C(C2C=C(C(=CC1=2)OC)OC)=O)N1CCCCC1
InChi Key	QRMYHYZQUGJBBX-UHFFFAOYSA-N
InChi Code	InChI=1S/C25H25N3O5/c1-15-7-8-20-18(11-15)23(26-33-20)28-14-19(24(29)27-9-5-4-6-10-27)16-12-21(31-2)22(32-3)13-17(16)25(28)30/h7-8,11-14H,4-6,9-10H2,1-3H3
Chemical Name	6,7-dimethoxy-2-(5-methyl-1,2-benzoxazol-3-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one
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

References

[1]. Analgesic effects of novel lysophosphatidic acid receptor 5 antagonist AS2717638 in rodents. Neuropharmacology. 2017 Nov;126:97-107.

Solubility Data

Solubility (In Vitro)

DMSO : ~60 mg/mL (~134.08 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 6 mg/mL (13.41 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 60.0 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: ≥ 6 mg/mL (13.41 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 60.0 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	2.2347 mL	11.1737 mL	22.3474 mL
	5 mM	0.4469 mL	2.2347 mL	4.4695 mL
	10 mM	0.2235 mL	1.1174 mL	2.2347 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.