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| Targets |
Ro 31-9790 targets matrix metalloproteinases (MMPs), a family of zinc-dependent endopeptidases involved in extracellular matrix degradation. The compound acts as a synthetic MMP inhibitor. It chelates the catalytic zinc ion at the MMP active site to block enzyme activity.
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| ln Vitro |
Ro 31-9790 suppresses L-selectin shedding in mouse and human lymphocytes, Jurkat T cells, and human monocytes with an IC50 of 0.3-0.4 μM for these cell types. For mouse lymphocyte L-selectin shedding, Jurkat L-selectin shedding, and human lymphocytes, the IC50 values found for Ro 31-9790 were 4.82 ± 0.75 μM, 1.16 ± 0.27 μM, 0.70 ± 0.06 μM, and 4.47± 1.27 μM. and 0.38 ± 0.05 μM L-selectin shedding, human monocyte L-selectin shedding, and human monocyte TNF-α shedding [1].
In vitro, Ro 31-9790 inhibits L-selectin shedding from mouse and human lymphocytes, Jurkat T cells, and human monocytes with an IC₅0 of 0.3-0.4 microM. It is a synthetic metalloproteinase inhibitor with potent activity against MMP-mediated proteolytic processes. Detailed IC₅0 values against specific MMP isoforms are not extensively documented. |
| ln Vivo |
In vivo activity data for Ro 31-9790 are not extensively documented. As an MMP inhibitor that blocks L-selectin shedding, the compound is expected to modulate immune cell trafficking and inflammatory responses in vivo. Further in vivo studies in appropriate disease models would be needed to fully characterize its pharmacokinetic and efficacy profile.
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| Enzyme Assay |
The in vitro MMP inhibition assay uses recombinant MMP enzymes and a fluorogenic peptide substrate. Enzyme activity is measured by incubating the MMP with the substrate in the presence of varying concentrations of Ro 31-9790. Fluorescence is measured over time, and IC₅0 values are calculated from dose-response curves. L-selectin shedding assays use lymphocytes or monocytes treated with the compound and stimulated to induce shedding.
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| Cell Assay |
For in vitro cell-based assays, mouse or human lymphocytes, Jurkat T cells, or human monocytes are cultured and treated with Ro 31-9790 at various concentrations. L-selectin shedding is induced by appropriate stimuli (such as PMA or chemokines), and cell surface L-selectin expression is measured by flow cytometry. IC₅0 values are calculated from dose-response curves. Experiments are typically performed in triplicate.
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| Animal Protocol |
In vivo animal studies for Ro 31-9790 would typically involve mouse models of inflammation or immune cell trafficking. The compound is administered orally or intraperitoneally at various doses. Leukocyte adhesion and rolling may be assessed using intravital microscopy. Inflammatory markers and immune cell infiltration into tissues may be measured. Efficacy is evaluated by reduction in inflammatory parameters.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of Ro 31-9790 are not extensively documented. The compound has molecular formula C14H1₆N2O4S2 and molecular weight 340.42. It is soluble in DMSO and typically formulated for in vitro and in vivo studies. Storage at -20degC is recommended. Further detailed PK parameters (half-life, Cmax, AUC, bioavailability) would require dedicated studies.
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| Toxicity/Toxicokinetics |
Toxicological data for Ro 31-9790 are not well characterized in the public domain. As a research chemical, standard safety precautions should be observed. The compound is for laboratory use only and not intended for human therapeutic applications. MMP inhibitors as a class may have potential side effects including musculoskeletal toxicity. Comprehensive toxicity profiling would be required for therapeutic development.
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| References | |
| Additional Infomation |
Ro 31-9790 (CAS# 145337-55-9) is a synthetic metalloproteinase (MMP) inhibitor. It inhibits L-selectin shedding from lymphocytes and monocytes with an IC₅0 of 0.3-0.4 microM. The compound chelates the catalytic zinc ion at the MMP active site. It is also known as GI-4747 and is used in MMP research.
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| Molecular Formula |
C15H29N3O4
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|---|---|
| Molecular Weight |
315.408464193344
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| Exact Mass |
315.215
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| CAS # |
145337-55-9
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| PubChem CID |
9904965
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| Appearance |
Off-white to light yellow solid powder
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| Density |
1.1±0.1 g/cm3
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| Index of Refraction |
1.484
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| LogP |
0.29
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| Hydrogen Bond Donor Count |
4
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
8
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| Heavy Atom Count |
22
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| Complexity |
402
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| Defined Atom Stereocenter Count |
2
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| SMILES |
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
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| InChi Key |
QRXOZHSEEGNRFC-ZYHUDNBSSA-N
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| InChi Code |
InChI=1S/C15H29N3O4/c1-9(2)7-10(8-11(19)18-22)13(20)17-12(14(21)16-6)15(3,4)5/h9-10,12,22H,7-8H2,1-6H3,(H,16,21)(H,17,20)(H,18,19)/t10-,12-/m1/s1
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| Chemical Name |
(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
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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 Note: (1). This product requires protection from light (avoid light exposure) during transportation and storage. (2). Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| 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 (~158.52 mM)
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.1705 mL | 15.8524 mL | 31.7048 mL | |
| 5 mM | 0.6341 mL | 3.1705 mL | 6.3410 mL | |
| 10 mM | 0.3170 mL | 1.5852 mL | 3.1705 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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