PSEM 89S TFA is a selective, BBB (blood-brain barrier) permeable (penetrable) agonist of ion channels produced. PSEM 89S TFA has orthogonal selectivity for Q79G and L141F respectively.

Physicochemical Properties

Molecular Formula	C18H23F3N2O5
Molecular Weight	404.380835771561
Exact Mass	404.155
CAS #	1336913-03-1
PubChem CID	134812840
Appearance	Off-white to light yellow solid powder
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Heavy Atom Count	28
Complexity	452
Defined Atom Stereocenter Count	1
SMILES	C(F)(F)(F)C(=O)O.N([C@@H]1CN2CCC1CC2)C(C1C=C(OC)C=CC=1OC)=O
InChi Key	GLKCNNXBIUCCJJ-PFEQFJNWSA-N
InChi Code	InChI=1S/C16H22N2O3.C2HF3O2/c1-20-12-3-4-15(21-2)13(9-12)16(19)17-14-10-18-7-5-11(14)6-8-18;3-2(4,5)1(6)7/h3-4,9,11,14H,5-8,10H2,1-2H3,(H,17,19);(H,6,7)/t14-;/m1./s1
Chemical Name	N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid
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: Please store this product in a sealed and protected environment, avoid exposure to moisture.
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	PSEM 89S (10 or 30μM) stimulates layer 2/3 cortical neurons that express PSAML141F,Y115F-5HT3 high conductance (HC) (Pharmacologically Selective Actuator Module)[1]. Transfected neurons were reversibly silenced by PSEM 89S (10 μM) through a reduction in cellular input resistance [1].
ln Vivo	In mice expressing PSAML141F,Y115F-glycine receptor (GlyR) (30 mg/kg), PSEM 89S significantly lowers photostimulation-evoked eating; however, this effect is not observed in mice expressing just channelrhodopsin-2 (ChR2) (50 mg/kg)[1]. 30 mg/kg exhibits good brain penetration in mice following intraperitoneal treatment in a less invasive manner[1].
Animal Protocol	Animal/Disease Models: Male Agrp-cre mice (3-6 weeks)[1] Doses: 30 mg/kg Route of Administration: Ip administration Experimental Results: Almost completely suppressed fos (a marker of neuron activation) in ChR2-expressing neurons. Animal/Disease Models: C57BL/6 mice[1] Doses: 30 mg/kg (pharmacokinetic/PK Analysis) Route of Administration: Ip administration Experimental Results: Rised rapidly in serum and brain, and was mostly cleared from both compartments in 1 h.
References	[1]. Chemical and genetic engineering of selective ion channel-ligand interactions. Science. 2011 Sep 2; 333(6047): 1292-6.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (247.29 mM) H2O: ≥ 100 mg/mL (247.29 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (6.18 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 25.0 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: ≥ 2.5 mg/mL (6.18 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in 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 25.0 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: ≥ 2.5 mg/mL (6.18 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 25.0 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	2.4729 mL	12.3646 mL	24.7292 mL
	5 mM	0.4946 mL	2.4729 mL	4.9458 mL
	10 mM	0.2473 mL	1.2365 mL	2.4729 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.