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Purity: ≥98%
Ribocil is a novel, potenty and highly selective chemical modulator of bacterial riboflavin riboswitches. Ribocil strongly inhibits GFP expression, achieving a 50% effective concentration (EC50) of 0.3 μM. Ribocil is a highly specific bioactive synthetic mimic of FMN, which competes with the natural ligand to inhibit FMN riboswitch-mediated expression of ribB and inhibits bacterial growth. Ribocil-B demonstrates superior microbiological activity as compared to Ribocil-A (minimum inhibitory concentration (MIC) = 1 μg/ml versus MIC ≥ 64 μg/ml), inhibition of riboflavin synthesis (IC50 = 0.13 μM versus IC50 > 26 μM), and binding affinity to the E. coli FMN aptamer (Kd = 6.6 nM versus Kd ≥ 10,000 nM). Riboswitches are non-coding RNA structures located in messenger RNAs that bind endogenous ligands, such as a specific metabolite or ion, to regulate gene expression. As such, riboswitches serve as a novel, yet largely unexploited, class of emerging drug targets. Demonstrating this potential, however, has proven difficult and is restricted to structurally similar antimetabolites and semi-synthetic analogues of their cognate ligand, thus greatly restricting the chemical space and selectivity sought for such inhibitors.
| ln Vitro |
Ribocil, a highly selective chemical modulator of bacterial riboflavin riboswitches, which was identified in a phenotypic screen and acts as a structurally distinct synthetic mimic of the natural ligand, flavin mononucleotide, to repress riboswitch-mediated ribB gene expression and inhibit bacterial cell growth. Our findings indicate that non-coding RNA structural elements may be more broadly targeted by synthetic small molecules than previously expected.
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| References |
| Molecular Formula |
C19H22N6OS
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|---|---|
| Molecular Weight |
382.482581615448
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| Exact Mass |
382.157
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| Elemental Analysis |
C, 59.66; H, 5.80; N, 21.97; O, 4.18; S, 8.38
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| CAS # |
1381289-58-2
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| Related CAS # |
Ribocil-C;1825355-56-3;Ribocil B;1825355-55-2;Ribocil-C Racemate;2309762-18-1
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| PubChem CID |
136881500
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| Appearance |
Solid powder
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
610.4±65.0 °C at 760 mmHg
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| Flash Point |
323.0±34.3 °C
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| Vapour Pressure |
0.0±1.8 mmHg at 25°C
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| Index of Refraction |
1.673
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| LogP |
0.99
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
27
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| Complexity |
601
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| Defined Atom Stereocenter Count |
0
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| SMILES |
S1C=CC=C1C1=CC(NC(C2CN(CC3=CN=C(NC)N=C3)CCC2)=N1)=O
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| InChi Key |
ZSXCVAIJFUEGJR-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C19H22N6OS/c1-20-19-21-9-13(10-22-19)11-25-6-2-4-14(12-25)18-23-15(8-17(26)24-18)16-5-3-7-27-16/h3,5,7-10,14H,2,4,6,11-12H2,1H3,(H,20,21,22)(H,23,24,26)
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| Chemical Name |
2-(1-((2-(methylamino)pyrimidin-5-yl)methyl)piperidin-3-yl)-6-(thiophen-2-yl)pyrimidin-4(3H)-one
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| Synonyms |
Ribocil;
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| HS Tariff Code |
2934.99.03.00
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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 : ~12.5 mg/mL (~32.68 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1.25 mg/mL (3.27 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 12.5 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: ≥ 1.25 mg/mL (3.27 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 12.5 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. View More
Solubility in Formulation 3: ≥ 1.25 mg/mL (3.27 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. Solubility in Formulation 4: 10% DMSO+40% PEG300+5% Tween-80+45% Saline: ≥ 1.25 mg/mL (3.27 mM) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.6145 mL | 13.0726 mL | 26.1452 mL | |
| 5 mM | 0.5229 mL | 2.6145 mL | 5.2290 mL | |
| 10 mM | 0.2615 mL | 1.3073 mL | 2.6145 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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