GPR4 antagonist 1 is an antagonist of GPR4 with IC50 of 189 nM.

Physicochemical Properties

Molecular Formula	C27H37N5
Molecular Weight	431.62
Exact Mass	431.305
CAS #	1197879-16-5
PubChem CID	57970302
Appearance	Light yellow to yellow ointment
LogP	4.573
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Heavy Atom Count	32
Complexity	591
Defined Atom Stereocenter Count	0
SMILES	N1(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N(C([H])([H])/C(/[H])=C(\[H])/C2C([H])=C([H])C(=C([H])C=2[H])C([H])([H])N2C(C([H])([H])C([H])([H])[H])=NC3C(C([H])([H])[H])=C([H])C(C([H])([H])[H])=NC2=3)C([H])([H])C1([H])[H]
InChi Key	UAMIBPKKKLTAKG-BQYQJAHWSA-N
InChi Code	InChI=1S/C27H37N5/c1-6-25-29-26-21(4)18-22(5)28-27(26)32(25)19-24-11-9-23(10-12-24)8-7-13-30-14-16-31(17-15-30)20(2)3/h7-12,18,20H,6,13-17,19H2,1-5H3/b8-7+
Chemical Name	2-ethyl-5,7-dimethyl-3-[[4-[(E)-3-(4-propan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine
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

Targets	IC50: 189 nM (GPR4)[1].
References	[1]. ARYL SULFONOHYDRAZIDES. US 20090291942 A1.

Solubility Data

Solubility (In Vitro)

DMSO: 125 mg/mL (289.61 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (4.82 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 (4.82 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 (4.82 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	2.3169 mL	11.5843 mL	23.1685 mL
	5 mM	0.4634 mL	2.3169 mL	4.6337 mL
	10 mM	0.2317 mL	1.1584 mL	2.3169 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.