For research use only. Not for therapeutic Use.
SMS2-IN-1 is a potent and highly selective sphingomyelin synthase 2 (SMS2) inhibitor with an IC50 of 6.5 nM and a Kd of 37 nM. SMS2-IN-1 shows 150-fold selectivity for SMS2 over SMS1 (IC50 of 1000 nM)[1].
AS/MS binding experiments are conducted using these SMS2-mutant membrane fractions, SMS2-IN-1 (compound 2) binds to the S217A, H272A, and D276A mutants. S227 and H229 are pivotal amino acid residues for the binding of SMS2-IN-1 to SMS2[1].
| Catalog Number | I019556 |
| CAS Number | 2098890-15-2 |
| Synonyms | (1-methylcyclopropyl) 4-[3-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxypropyl]piperidine-1-carboxylate |
| Molecular Formula | C34H37F6N3O5 |
| Purity | ≥95% |
| InChI | 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 |
| InChIKey | JDQOICVJUDEXEQ-UHFFFAOYSA-N |
| SMILES | CC1(CC1)OC(=O)N2CCC(CC2)CCCOC3=C(C(=O)N(C4=CC=CC=C43)C)C(=O)N(C)CC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F |
| Reference | [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. |
