PNB-001 is an orally active, selective CCK2 ligand and antagonist. PNB-001 has anti-inflammatory and analgesic activities.

Physicochemical Properties

Molecular Formula	C18H16CLNO2
Molecular Weight	313.78
Exact Mass	313.086
CAS #	1528760-09-9
PubChem CID	72947517
Appearance	Solid powder
LogP	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	22
Complexity	438
Defined Atom Stereocenter Count	0
InChi Key	DXVXKGRKAPTSKZ-UHFFFAOYSA-N
InChi Code	InChI=1S/C18H16ClNO2/c19-16-13-17(21)20(12-11-14-7-3-1-4-8-14)18(16,22)15-9-5-2-6-10-15/h1-10,13,22H,11-12H2
Chemical Name	4-chloro-5-hydroxy-5-phenyl-1-(2-phenylethyl)pyrrol-2-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 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

Targets	CCK2[1]
ln Vitro	PNB-001 (100 nM, 30 minutes) blocks CCK4- and CCK5-induced contractions in the rat duodenum [1].
ln Vivo	PNB-001 (5 and 20 mg/kg, orally) exhibits anti-inflammatory activity and protects rats against indomethacin (HY-14397)-induced ulcers [1].
References	[1]. Cholecystokinin-2/gastrin antagonists: 5-hydroxy-5-aryl-pyrrol-2-ones as anti-inflammatory analgesics for the treatment of inflammatory bowel disease. Medchemcomm. 2017 Feb 17;8(3):680-685.

Solubility Data

Solubility (In Vitro)

DMSO : 50 mg/mL (159.35 mM; with sonication)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (7.97 mM)(Saturation unknown) in 10% DMSO 40% PEG300 5% Tween-80 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, add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix well; then add 50 μL Tween-80 to the above system and mix well; then add 450 μL saline to make up 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: ≥ 2.5 mg/mL (7.97 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, add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL corn oil and mix well. (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	3.1869 mL	15.9347 mL	31.8695 mL
	5 mM	0.6374 mL	3.1869 mL	6.3739 mL
	10 mM	0.3187 mL	1.5935 mL	3.1869 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.