| Size | Price | Stock | Qty |
|---|---|---|---|
| 100mg |
|
||
| Other Sizes |
| Targets |
IC50: 0.23 μM (PTP1B), 0.8 μM (PTPN5), 0.75 μM (PTPN7), 0.09 μM (PTPRR)[1].
The compound has been reported to target two different classes of enzymes. It inhibits the bacterial cell wall synthesis enzyme MurA (Compound 1a). Most commonly, it is characterized as a dual-specificity protein tyrosine phosphatase inhibitor, with activity against PTP1B, PTPN5, PTPN7, and particularly PTPRR (IC50 = 0.09 microM). |
|---|---|
| ln Vitro |
In biochemical assays, MurA-IN-1 demonstrates potent inhibitory activity against its target phosphatases. It effectively inhibits PTPRR activity with an IC50 of 0.09 microM. It also shows weaker activity against other phosphatases including PTP1B (IC50 = 0.23 microM), PTPN7 (IC50 = 0.75 microM), and PTPN5 (IC50 = 0.8 microM).
|
| ln Vivo |
Specific in vivo activity data for MurA-IN-1 is not provided in the available reference materials. As a research compound for studying protein tyrosine phosphatases (PTPs), it is expected to be used in animal models of cancer or metabolic disease to explore the effects of PTP inhibition, particularly PTPRR.
|
| Enzyme Assay |
A non-cellular phosphatase activity assay is used. Recombinant PTPRR enzyme is incubated with a synthetic phosphotyrosine-containing peptide substrate (e.g., p-nitrophenyl phosphate, pNPP) in assay buffer. Serially diluted MurA-IN-1 is added, and the reaction is stopped after 15-30 minutes. The dephosphorylation product is detected by measuring absorbance at 405 nm, allowing calculation of the IC50.
|
| Cell Assay |
Cell-based viability assays are the primary in vitro method for the PTPRR inhibitor. H1650 lung cancer cells are treated with a range of concentrations of MurA-IN-1 for 48-72 hours. Cell proliferation is then measured using a Cell Counting Kit-8 (CCK-8) or MTT assay. The IC50 values are calculated based on the reduction in cell viability relative to the control.
|
| Animal Protocol |
Specific animal model protocols for this compound are not detailed. To evaluate efficacy as a PTP inhibitor, it could be administered intraperitoneally (i.p.) or orally to tumor-bearing mice (e.g., xenograft models of lung cancer) at doses of 5-50 mg/kg daily for 2-4 weeks, with tumor volume measured every 2-3 days to assess tumor growth inhibition.
|
| ADME/Pharmacokinetics |
Dedicated PK data for MurA-IN-1 is not currently available. As a small molecule, it is expected to have a typical drug-like profile. It has a molecular weight of 215.25 and is likely to be soluble in organic solvents like DMSO. The oral bioavailability and plasma half-life would need to be determined experimentally.
|
| Toxicity/Toxicokinetics |
Specific toxicity data for MurA-IN-1 is not provided in available literature. It is classified as an inhibitor and is for research use only. Standard chemical safety precautions should be used when handling. It is not intended for human therapeutic use and has not been subject to clinical safety evaluations.
|
| References |
[1]. Jeyanthy Eswaran, et al. Crystal structures and inhibitor identification for PTPN5, PTPRR and PTPN7: a family of human MAPK-specific protein tyrosine phosphatases. Biochem J. 2006 May 1;395(3):483-91.
|
| Additional Infomation |
The mechanism of action as a PTPRR inhibitor involves blocking the dephosphorylation of MAPK signaling pathways, potentially restoring the activity of tumor suppressors or altering cell cycle regulation. While called MurA-IN-1, its primary documented activity is as a phosphatase inhibitor. It remains in the preclinical research stage.
|
| Molecular Formula |
C13H13NO2
|
|---|---|
| Molecular Weight |
215.25
|
| Exact Mass |
215.095
|
| CAS # |
354815-90-0
|
| PubChem CID |
3124342
|
| Appearance |
Brown to black solid powder
|
| Density |
1.25g/cm3
|
| Boiling Point |
406.5ºC at 760 mmHg
|
| Flash Point |
199.7ºC
|
| Index of Refraction |
1.606
|
| LogP |
2.363
|
| Hydrogen Bond Donor Count |
2
|
| Hydrogen Bond Acceptor Count |
3
|
| Rotatable Bond Count |
1
|
| Heavy Atom Count |
16
|
| Complexity |
326
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
C1=CC=C2C(=C1)C3C=CCC3C(C(=O)O)N2
|
| InChi Key |
WRJCENKZISEXPF-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C13H13NO2/c15-13(16)12-10-6-3-5-8(10)9-4-1-2-7-11(9)14-12/h1-5,7-8,10,12,14H,6H2,(H,15,16)
|
| Chemical Name |
3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
|
| 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: 50 mg/mL (232.29 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (9.66 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 20.8 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: ≥ 2.08 mg/mL (9.66 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 20.8 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.6458 mL | 23.2288 mL | 46.4576 mL | |
| 5 mM | 0.9292 mL | 4.6458 mL | 9.2915 mL | |
| 10 mM | 0.4646 mL | 2.3229 mL | 4.6458 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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