| Size | Price | Stock | Qty |
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| 5mg |
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| 10mg |
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| 25mg |
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| 50mg |
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| 100mg |
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| Other Sizes |
Purity: ≥98%
| Targets |
FimH adhesion
Sibofimloc targets FimH, an adhesion protein on the surface of E. coli that mediates bacterial binding to host cells. |
|---|---|
| ln Vitro |
FimH is a TLR4 receptor that is expressed by Enterobacteriaceae, including E. Coli, in CD-positive hosts. The prevention of a sub-mucosal infection that could cause mucosal inflammation and disruption of the epithelial barrier could be achieved by inhibiting FimH adhesion and, as a result, the intracellular replication of adherent-invasive E. coli in epithelial cells.
In vitro, Sibofimloc inhibits FimH-mediated bacterial adhesion. It has anti-bacterial infective activity. |
| ln Vivo |
In vivo, Sibofimloc is developed for the treatment of inflammatory bowel disease (IBD), including Crohn's disease. Its gut-restricted property allows it to act locally in the gastrointestinal tract.
|
| Enzyme Assay |
In vitro enzyme/receptor binding assays for Sibofimloc involve measuring its ability to inhibit the binding of FimH to its carbohydrate ligand, mannose. This can be done using surface plasmon resonance (SPR) or a competitive ELISA, where the compound's ability to disrupt the FimH-mannose interaction is quantified.
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| Cell Assay |
In vitro cellular assays for Sibofimloc are performed using bacterial adhesion assays. E. coli expressing FimH are incubated with human epithelial cells (e.g., intestinal epithelial cells) in the presence of varying concentrations of the compound. The number of bacteria adhering to the cells is quantified by plating or fluorescence to determine the compound's ability to inhibit adhesion.
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| Animal Protocol |
In vivo animal studies for Sibofimloc are conducted in mouse models of IBD, such as DSS-induced colitis or TNBS-induced colitis. The compound is administered orally, and disease severity is assessed by measuring body weight loss, diarrhea, and histological analysis of colonic inflammation. Bacterial load and adhesion to the intestinal mucosa are also measured.
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| ADME/Pharmacokinetics |
Sibofimloc is orally active and gut-restricted, indicating it has good oral bioavailability but is designed to have limited systemic absorption, allowing it to act locally in the gut. Its PK properties have been characterized in preclinical species.
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| Toxicity/Toxicokinetics |
Toxicological data for Sibofimloc are not detailed in publicly available sources. As a gut-restricted compound, its systemic toxicity is expected to be low. Standard preclinical safety assessments would be required for its development.
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| References |
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| Additional Infomation |
Sibofimloc is being studied in the clinical trial NCT03943446 (TAK-018 for the prevention of postoperative Crohn's disease (CD) recurrence).
Sibofimloc is a research compound also known as Antibiotic-202 and VRT-1353385. It is a first-in-class FimH adhesion inhibitor being developed for inflammatory bowel disease (IBD). It is not an approved drug and is in preclinical or early clinical development. |
| Molecular Formula |
C35H39NO11
|
|---|---|
| Molecular Weight |
649.693
|
| Exact Mass |
649.252
|
| Elemental Analysis |
C, 64.71; H, 6.05; N, 2.16; O, 27.09
|
| CAS # |
1616113-45-1
|
| Related CAS # |
1616113-45-1;
|
| PubChem CID |
76684239
|
| Appearance |
White to off-white solid
|
| Density |
1.6±0.1 g/cm3
|
| Boiling Point |
993.7±65.0 °C at 760 mmHg
|
| Flash Point |
554.7±34.3 °C
|
| Vapour Pressure |
0.0±0.3 mmHg at 25°C
|
| Index of Refraction |
1.735
|
| LogP |
4.01
|
| Hydrogen Bond Donor Count |
8
|
| Hydrogen Bond Acceptor Count |
11
|
| Rotatable Bond Count |
4
|
| Heavy Atom Count |
47
|
| Complexity |
1190
|
| Defined Atom Stereocenter Count |
10
|
| SMILES |
C(=O)(N1CCC2(CC1)C1=C(C=CC(C#C[C@@H]3[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C1)C1=C2C=C(C#C[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C1)C
|
| InChi Key |
SFHMWDMKUYVSQJ-VECBPBMLSA-N
|
| InChi Code |
InChI=1S/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m1/s1
|
| Chemical Name |
1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4′-piperidine]-1′-yl]ethanone
|
| Synonyms |
Sibofimloc; Antibiotic-202; 1616113-45-1; VRT-1353385
|
| 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)
|
| Solubility (In Vitro) |
DMSO : ≥ 31 mg/mL (~47.72 mM )
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 3 mg/mL (4.62 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween-80 + 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 DMSO stock solution (30.0 mg/mL) to 400 μL of PEG300 and mix well; then add 50 μL of Tween-80 and mix well; finally add 450 μL of physiological saline and 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: ≥ 3 mg/mL (4.62 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 DMSO stock solution (30.0 mg/mL) to 900 μL of 20% SBE-β-CD saline and mix well. 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. Solubility in Formulation 3: ≥ 3 mg/mL (4.62 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 DMSO stock solution (30.0 mg/mL) to 900 μL of corn oil and mix well. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.5392 mL | 7.6960 mL | 15.3920 mL | |
| 5 mM | 0.3078 mL | 1.5392 mL | 3.0784 mL | |
| 10 mM | 0.1539 mL | 0.7696 mL | 1.5392 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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