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| 5mg |
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| Targets |
Petesicatib targets cathepsin S, a cysteine protease involved in antigen presentation, extracellular matrix degradation, and immune regulation. Cathepsin S is expressed in antigen-presenting cells and plays a role in the pathogenesis of autoimmune and inflammatory diseases. Petesicatib is a selective cathepsin K inhibitor that reduces bone resorption and regulates bone metabolism by inhibiting osteoclast-mediated degradation of bone matrix.
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| ln Vitro |
Petesicatib (Example 238) is a cathepsin S model that is employed in immunological disease research [1].
In vitro, Petesicatib potently inhibits cathepsin S activity. As a cathepsin inhibitor, it blocks the proteolytic activity of cathepsin S, which is involved in antigen processing and presentation. The compound has been characterized for its ability to modulate immune responses and regulate bone metabolism. |
| ln Vivo |
In vivo activity data for Petesicatib are not extensively detailed in the available literature. The compound is being developed as a drug candidate for immune diseases. As a cathepsin S inhibitor that regulates bone metabolism, Petesicatib would be expected to modulate immune responses and bone resorption in vivo.
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| Enzyme Assay |
Specific cell-free enzyme/receptor binding assay protocols for Petesicatib involve cathepsin enzyme activity assays using purified recombinant cathepsin S or cathepsin K. Enzyme activity is measured using fluorogenic peptide substrates, and IC50 values are determined from inhibition curves.
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| Cell Assay |
In vitro cell-based assays for Petesicatib use immune cells (such as dendritic cells or macrophages) to assess inhibition of cathepsin S activity. Cells are treated with the compound, and cathepsin S-mediated antigen processing and presentation are evaluated. Osteoclast cultures are used to assess effects on bone resorption.
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| Animal Protocol |
In vivo animal studies for Petesicatib are not detailed in the available literature. As a cathepsin inhibitor for immune diseases, typical in vivo evaluation would involve animal models of autoimmune or inflammatory diseases to assess efficacy. Bone metabolism models may also be used to evaluate effects on bone resorption.
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| ADME/Pharmacokinetics |
Petesicatib has a molecular formula of C25H23F6N5O4S and a molecular weight of 603.54 g/mol. The chemical name is (2S,4R)-N-(1-cyanocyclopropyl)-4-((4-(1-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl)sulfonyl)-1-(1-(trifluoromethyl)cyclopropane-1-carbonyl)pyrrolidine-2-carboxamide. It has an MDL of MFCD27920541.
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| Toxicity/Toxicokinetics |
Specific toxicological data for Petesicatib are not detailed in the available literature. The compound is classified for research use only and is not intended for human therapeutic applications. As a cathepsin inhibitor that modulates immune function and bone metabolism, potential toxicities may relate to effects on immune regulation and bone homeostasis.
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| References | |
| Additional Infomation |
Petesicatib is being investigated in the clinical trial NCT02295332 (RG7625 study in healthy volunteers).
Petesicatib (CAS 1252637-35-6), also known as RG-7625 and RO-5459072, is a novel and potent cathepsin S inhibitor being developed for immune-mediated diseases. It regulates bone metabolism by inhibiting osteoclast-mediated degradation of bone matrix. No clinical trial or approved indication data are available. |
| Molecular Formula |
C25H23F6N5O4S
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|---|---|
| Molecular Weight |
603.536645174026
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| Exact Mass |
603.137
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| Elemental Analysis |
C, 49.75; H, 3.84; F, 18.89; N, 11.60; O, 10.60; S, 5.31
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| CAS # |
1252637-35-6
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| PubChem CID |
59543597
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| Appearance |
White to off-white solid powder
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| LogP |
2.6
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
12
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| Rotatable Bond Count |
6
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| Heavy Atom Count |
41
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| Complexity |
1230
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| Defined Atom Stereocenter Count |
2
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| SMILES |
CN1C=C(C=N1)C2=CC(=C(C=C2)S(=O)(=O)[C@@H]3C[C@H](N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)NC5(CC5)C#N)C(F)(F)F
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| InChi Key |
KXAAIORSMACJSI-AEFFLSMTSA-N
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| InChi Code |
InChI=1S/C25H23F6N5O4S/c1-35-11-15(10-33-35)14-2-3-19(17(8-14)24(26,27)28)41(39,40)16-9-18(20(37)34-22(13-32)4-5-22)36(12-16)21(38)23(6-7-23)25(29,30)31/h2-3,8,10-11,16,18H,4-7,9,12H2,1H3,(H,34,37)/t16-,18+/m1/s1
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| Chemical Name |
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
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| Synonyms |
RG-7625; RO5459072; RG 7625; RO 5459072; RG7625; RO-5459072;
Petesicatib; 1252637-35-6; RG7,625; RG-7,625; RO-5459,072;
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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 : ~125 mg/mL (~207.11 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (3.45 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 (3.45 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. View More
Solubility in Formulation 3: ≥ 2.08 mg/mL (3.45 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.6569 mL | 8.2845 mL | 16.5689 mL | |
| 5 mM | 0.3314 mL | 1.6569 mL | 3.3138 mL | |
| 10 mM | 0.1657 mL | 0.8284 mL | 1.6569 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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