GPR88 agonist 2 (compound 53) is a potent, BBB (blood-brain barrier) permeable (penetrable) GPR88 agonist/activator with EC50 of 14 nM in GPR88 cAMP functional assays.

Physicochemical Properties

Molecular Formula	C26H33N5O3
Molecular Weight	463.571925878525
Exact Mass	463.258
CAS #	2821859-71-4
PubChem CID	168679882
Appearance	Off-white to light yellow solid powder
LogP	3.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Heavy Atom Count	34
Complexity	634
Defined Atom Stereocenter Count	3
SMILES	CC[C@H](C)COC1=CC=C(C=C1)[C@H](CN2C=C(N=N2)C(=O)NC)NC(=O)[C@@H](C)C3=CC=CC=C3
InChi Key	LVUMROGMIIBKQA-YDHSSHFGSA-N
InChi Code	InChI=1S/C26H33N5O3/c1-5-18(2)17-34-22-13-11-21(12-14-22)23(15-31-16-24(29-30-31)26(33)27-4)28-25(32)19(3)20-9-7-6-8-10-20/h6-14,16,18-19,23H,5,15,17H2,1-4H3,(H,27,33)(H,28,32)/t18-,19-,23-/m0/s1
Chemical Name	N-methyl-1-[(2R)-2-[4-[(2S)-2-methylbutoxy]phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]triazole-4-carboxamide
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

ln Vitro	In the striatal membrane of WT mice, GPR88 agonist 2 markedly increased [35S]GTPγS binding activity (EC50: 8.9 μM), whereas in the striatal membrane of GPR88 KO mice, GPR88 agonist 2 was inert [1].
ln Vivo	Good plasma exposure (Cmax: 1670 ng/mL) and reasonable metabolic stability (T1/2: 4.66h, CL: 21 mL/mg/kg) are features of GPR88 agonist 2 (20 mg/ml, i.p.)[1]. The intraperitoneal injection of GPR88 agonist 2 (20 mg/ml) exhibits adequate brain penetration (Cmax: 576 ng/mL) [1]. Ratio plasma 1670 5.6 21 0.34 brain 576 / /, ip Cmax (ng/mL), T1/2 (h), CL(mL/min/kg), and B/Pratio 20 mg/kg
References	[1]. Evaluation of Amide Bioisosteres Leading to 1,2,3-Triazole Containing Compounds as GPR88 Agonists: Design, Synthesis, and Structure-Activity Relationship Studies. J Med Chem. 2021 Aug 26;64(16):12397-12413.

Solubility Data

Solubility (In Vivo)

Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples. Injection Formulations (e.g. IP/IV/IM/SC) Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] *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. Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin → 500 μL Saline) Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO → 100 μLPEG300 → 200 μL castor oil → 650 μL Saline) Injection Formulation 7: Ethanol : Cremophor : Saline = 10： 10 : 80 (i.e. 100 μL Ethanol → 100 μL Cremophor → 800 μL Saline) Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH → 900 μL Corn oil) Injection Formulation 10: EtOH : PEG300：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Oral Formulations Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). Oral Formulation 3: Dissolved in PEG400 Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose Oral Formulation 6: Mixing with food powders Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.1572 mL	10.7859 mL	21.5717 mL
	5 mM	0.4314 mL	2.1572 mL	4.3143 mL
	10 mM	0.2157 mL	1.0786 mL	2.1572 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.