ABBV-318 is a potent Nav1.7/Nav1.8 blocker, with IC50s of 2.8 μM and 3.8 μM for hNav1.7 and hNav1.8 inhibition, respectively. ABBV-318 may be utilized in pain-related research.

Physicochemical Properties

Molecular Formula	C20H15F4N3O2
Molecular Weight	405.35
Exact Mass	405.11
CAS #	1802848-94-7
PubChem CID	118273623
Appearance	White to light yellow solid powder
LogP	4.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Heavy Atom Count	29
Complexity	591
Defined Atom Stereocenter Count	1
SMILES	O(C1N=CC(C(F)(F)F)=CC=1)C1C=CC2=C(C=1)C=CC(C(N1C[C@@H](CC1)F)=O)=N2
InChi Key	FWLFRXVPNVBXGR-CQSZACIVSA-N
InChi Code	InChI=1S/C20H15F4N3O2/c21-14-7-8-27(11-14)19(28)17-4-1-12-9-15(3-5-16(12)26-17)29-18-6-2-13(10-25-18)20(22,23)24/h1-6,9-10,14H,7-8,11H2/t14-/m1/s1
Chemical Name	[(3R)-3-fluoropyrrolidin-1-yl]-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
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]. Discovery of (R)-(3-fluoropyrrolidin-1-yl)(6-((5-(trifluoromethyl)pyridin-2-yl)oxy)quinolin-2-yl)methanone (ABBV-318) and analogs as small molecule Na v 1.7/ Nav1.8 blockers for the treatment of pain. Bioorg Med Chem. 2022 Jun 1;63:11674.

Solubility Data

Solubility (In Vitro)

DMSO : ~166.67 mg/mL (~411.18 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (5.13 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 (5.13 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. 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 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.08 mg/mL (5.13 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	2.4670 mL	12.3350 mL	24.6700 mL
	5 mM	0.4934 mL	2.4670 mL	4.9340 mL
	10 mM	0.2467 mL	1.2335 mL	2.4670 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.