| Size | Price | Stock | Qty |
|---|---|---|---|
| 1mg |
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| 5mg |
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| 10mg |
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| 50mg |
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| 100mg |
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| Other Sizes |
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| Targets |
IC50: 10 nM (B. theta rBSH), 80 nM (B. longum rBSH)[1]
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|---|---|
| ln Vitro |
In bacterial cultures, AAA-10 (100 μM; 24 h) inhibits BSH activity with IC50s of 74 nM and 901 nM for Gram-positive and Gram-negative bacteria, respectively[1]. Human feces' glycochenodeoxycholic acid-d4 or taurocholic acid-d4 substrates are significantly inhibited from deconjugating by AAA-10 (20 μM; 2 h)[1].
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| ln Vivo |
From day 2 to day 5, mice excrement less deoxycholic acid (DCA) and lithocholic acid (LCA) when given AAA-10 (30 mg/kg; orally gavaged daily for 5 days)[1]. AAA-10 (30 mg/kg) exhibits low gut permeability and high colonic exposure[1].
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| Animal Protocol |
Animal/Disease Models: 10-11 weeks old male C57Bl/6J mice[1]
Doses: 30 mg/kg Route of Administration: Orally gavaged one time/day for 5 days Experimental Results: diminished the abundances of DCA and LCA in mice feces starting in day 2-5. Displayed high colonic exposure and low gut permeability. |
| References |
[1]. Adhikari AA, et al. A Gut-Restricted Lithocholic Acid Analog as an Inhibitor of Gut Bacterial Bile Salt Hydrolases. ACS Chem Biol. 2021;16(8):1401-1412.
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| Molecular Formula |
C25H41FO5S
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|---|---|
| Molecular Weight |
472.653450727463
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| Exact Mass |
472.265
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| CAS # |
2758171-70-7
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| Related CAS # |
AAA-10 formic
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| PubChem CID |
162641699
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| Appearance |
Typically exists as solid at room temperature
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| Density |
1.20±0.1 g/cm3(Predicted)
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| LogP |
6.4
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
7
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| Heavy Atom Count |
32
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| Complexity |
810
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| Defined Atom Stereocenter Count |
9
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| SMILES |
C[C@H](CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C
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| InChi Key |
MVPISWRWXKQVBV-CIQXVCGBSA-N
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| InChi Code |
InChI=1S/C25H41FO5S/c1-16(4-6-18(27)15-26)21-8-9-22-20-7-5-17-14-19(31-32(28,29)30)10-12-24(17,2)23(20)11-13-25(21,22)3/h16-17,19-23H,4-15H2,1-3H3,(H,28,29,30)/t16-,17-,19-,20+,21-,22+,23+,24+,25-/m1/s1
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| Chemical Name |
[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-fluoro-5-oxohexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
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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 : 50 mg/mL (105.79 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (5.29 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 25.0 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: 2.5 mg/mL (5.29 mM) 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; with ultrasonication. 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 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: 2.5 mg/mL (5.29 mM) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution; with ultrasonication. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.1157 mL | 10.5787 mL | 21.1573 mL | |
| 5 mM | 0.4231 mL | 2.1157 mL | 4.2315 mL | |
| 10 mM | 0.2116 mL | 1.0579 mL | 2.1157 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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