CM398 is a selective, orally bioactive sigma-2 receptor ligand (Ki=0.43 nM) with a high sigma-1/sigma -2 selectivity ratio (1000-fold). CM398 shows significant affinity for dopamine (Ki=32.90 nM) and serotonin transporter (Ki=244.2 nM). CM398 showed promising anti-inflammatory and pain-relieving effects in the formalin model of inflammatory pain in mice.

Physicochemical Properties

Molecular Formula	C23H29N3O3
Molecular Weight	395.49
Exact Mass	395.22
CAS #	1121931-70-1
PubChem CID	59630014
Appearance	Light yellow to brown solid powder
LogP	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Heavy Atom Count	29
Complexity	560
Defined Atom Stereocenter Count	0
SMILES	C1CC2C(=CC(OC)=C(C=2)OC)CN1CCCCN1C(=O)N(C)C2C1=CC=CC=2
InChi Key	FKMMUKDTVNOKQD-UHFFFAOYSA-N
InChi Code	InChI=1S/C23H29N3O3/c1-24-19-8-4-5-9-20(19)26(23(24)27)12-7-6-11-25-13-10-17-14-21(28-2)22(29-3)15-18(17)16-25/h4-5,8-9,14-15H,6-7,10-13,16H2,1-3H3
Chemical Name	1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methylbenzimidazol-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
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 a Highly Selective Sigma-2 Receptor Ligand, 1-(4-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)butyl)-3-methyl-1H-benzo[d]imidazol-2(3H)-one (CM398), with Drug-Like Properties and Antinociceptive Effects In Vivo. AAPS J.

Solubility Data

Solubility (In Vitro)

DMSO: 250 mg/mL (632.13 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (5.26 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 (5.26 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 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 (5.26 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	2.5285 mL	12.6425 mL	25.2851 mL
	5 mM	0.5057 mL	2.5285 mL	5.0570 mL
	10 mM	0.2529 mL	1.2643 mL	2.5285 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.