SMS2-IN-1 is a selective inhibitor of sphingomyelin synthase 2 (SMS2) with IC50 of 6.5 nM and Kd of 37 nM. SMS2-IN-1 is 150 times more selective for SMS2 than SMS1 (IC50 of 1000 nM).

Physicochemical Properties

Molecular Formula	C34H37F6N3O5
Molecular Weight	681.6651
Exact Mass	681.26
Elemental Analysis	C, 59.91; H, 5.47; F, 16.72; N, 6.16; O, 11.74
CAS #	2098890-15-2
PubChem CID	137628633
Appearance	Solid powder
LogP	6.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	10
Heavy Atom Count	48
Complexity	1200
Defined Atom Stereocenter Count	0
InChi Key	JDQOICVJUDEXEQ-UHFFFAOYSA-N
InChi Code	InChI=1S/C34H37F6N3O5/c1-32(12-13-32)48-31(46)43-14-10-21(11-15-43)7-6-16-47-28-25-8-4-5-9-26(25)42(3)30(45)27(28)29(44)41(2)20-22-17-23(33(35,36)37)19-24(18-22)34(38,39)40/h4-5,8-9,17-19,21H,6-7,10-16,20H2,1-3H3
Chemical Name	(1-methylcyclopropyl) 4-[3-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxypropyl]piperidine-1-carboxylate
Synonyms	SMS2-IN 1 SMS2-IN-1SMS2-IN1
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	These SMS2 mutant membrane fractions were used in AS/MS binding experiments, and SMS2-IN-1 (compound 2) bound to the S217A, H272A, and D276A mutants. Important amino acid residues for SMS2-IN-1 binding to SMS2 are S227 and H229[1].
References	[1]. Adachi R, et al. Discovery and characterization of selective human sphingomyelin synthase 2 inhibitors. Eur J Med Chem. 2017 Aug 18;136:283-293.

Solubility Data

Solubility (In Vitro)

DMSO : ~27.78 mg/mL (~40.75 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (3.67 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	1.4670 mL	7.3349 mL	14.6699 mL
	5 mM	0.2934 mL	1.4670 mL	2.9340 mL
	10 mM	0.1467 mL	0.7335 mL	1.4670 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.