| Size | Price | Stock | Qty |
|---|---|---|---|
| 10mg |
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| 25mg |
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| 50mg |
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| 100mg |
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| 250mg |
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| Other Sizes |
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| 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].
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|---|---|
| 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.
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| Molecular Formula |
C34H37F6N3O5
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|---|---|
| Molecular Weight |
681.6651
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| Exact Mass |
681.26
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| Elemental Analysis |
C, 59.91; H, 5.47; F, 16.72; N, 6.16; O, 11.74
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| CAS # |
2098890-15-2
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| PubChem CID |
137628633
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| Appearance |
Solid powder
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| LogP |
6.2
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
11
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| Rotatable Bond Count |
10
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| Heavy Atom Count |
48
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| Complexity |
1200
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| Defined Atom Stereocenter Count |
0
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| InChi Key |
JDQOICVJUDEXEQ-UHFFFAOYSA-N
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| 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
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| Chemical Name |
(1-methylcyclopropyl) 4-[3-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxypropyl]piperidine-1-carboxylate
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| Synonyms |
SMS2-IN 1 SMS2-IN-1SMS2-IN1
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| HS Tariff Code |
2934.99.9001
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| 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)
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| Solubility (In Vitro) |
DMSO : ~27.78 mg/mL (~40.75 mM)
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|---|---|
| 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.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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