MedKoo Biosciences

Petesicatib
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WARNING: This product is for research use only, not for human or veterinary use.

MedKoo CAT#: 561126

CAS#: 1252637-35-6

Description: Petesicatib, also known as RG-7625 and RO-5459072, is a cathepsin inhibitor drug candidate. CatS activity was significantly elevated in tear fluid, but not other biocompartments, was inversely associated with exocrinic function in pSS patients and could significantly be suppressed by RO5459072. Moreover, CatS inhibition by RO5459072 led to strong and dose-dependent suppression of SS-A/SS-B-specific T cell effector functions and cytokine secretion by CD14+ monocytes.

Chemical Structure

Petesicatib

CAS# 1252637-35-6

Product data Instruction

Theoretical Analysis

MedKoo Cat#: 561126
Name: Petesicatib
CAS#: 1252637-35-6
Chemical Formula: C25H23F6N5O4S
Exact Mass: 603.14
Molecular Weight: 603.540
Elemental Analysis: C, 49.75; H, 3.84; F, 18.89; N, 11.60; O, 10.60; S, 5.31

Price and Availability

Size	Price	Availability
50mg	USD 1950	Ready to ship
100mg	USD 3450	Ready to ship
5mg	USD 350	Ready to ship
10mg	USD 550	Ready to ship
25mg	USD 1150	Ready to ship
1mg	USD 90	Ready to ship
Bulk inquiry Welcome, Customer: Please do not inquire quote if your intended use is for a patient since our products are for research use and for chemical synthesis use, not for human use . For in-stock products, we listed price in the web page. You may inquire prices for which sizes were not listed. If no price is listed, this means the product is not in stock at the moment, which may be available via custom synthesis. For cost-effective reason, minimum order of 1g is requested (typically very expensive). The lead time is usually 2-4 months. Quote of less than 1g will not be provided. MedKoo may not offer quote for below reasons: (1) current available synthetic method appears to be extremely expensive which is obviously not affordable to most customers; (2) Key raw material to make the product is temporally not available; (3) DEA controlled substances; (4) the product is under patent protection in customer’s country.

Synonym: Petesicatib; RG-7625; RG 7625; RG7625; RO-5459072; RO 5459072; RO5459072;

IUPAC/Chemical Name: (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

InChi Key: KXAAIORSMACJSI-AEFFLSMTSA-N

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

SMILES Code: O=C(N1[C@H](C(NC2(C#N)CC2)=O)C[C@@H](S(=O)(C3=CC=C(C4=CN(C)N=C4)C=C3C(F)(F)F)=O)C1)C5(C(F)(F)F)CC5

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO

Shelf Life: >2 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.9001

Product Data:

Product Data

Instruction:

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Biological target:	Petesicatib is a cathepsin S inhibitor, used in research of immune diseases.
In vitro activity:	RO5459072 significantly diminished specific T cell responses in a dose-dependent manner. Of note, in PBMC cultures (supernatants derived from 48 h ELISPOT assays), RO5459072 significantly diminished TNF-α and IL-10 levels induced by SS-A/SS-B, whereas no suppression was observed for IL-6 and IL-1β, respectively (Fig. 4b). As for IL-6, it is noteworthy that SEB-induced IL-6 levels were significantly reduced by RO5459072, whereas those induced by SS-A and SS-B were not. Reference: Arthritis Res Ther. 2019 Jul 18;21(1):175. https://pubmed.ncbi.nlm.nih.gov/31319889/
In vivo activity:	Dosing of monkeys with RO5459072 resulted in an intracellular Lip10 accumulation in B cells in the blood of all six animals in vivo, as measured by the flow cytometry assay (Figure 5B). Taken together, these results establish that all monkeys dosed with RO5459072 were responsive to the inhibitor, confirming that cathepsin S inhibitor reached its intended target after oral administration. Reference: Front Immunol. 2017 Jul 17;8:806. https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5512459/

Solubility Data

	Solvent	Max Conc. mg/mL	Max Conc. mM
Solubility
	DMSO	125.0	207.11

Preparing Stock Solutions

The following data is based on the product molecular weight 603.540400000000000000000000000000 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Concentration / Solvent Volume / Mass	1 mg	5 mg	10 mg
1 mM	1.15 mL	5.76 mL	11.51 mL
5 mM	0.23 mL	1.15 mL	2.3 mL
10 mM	0.12 mL	0.58 mL	1.15 mL
50 mM	0.02 mL	0.12 mL	0.23 mL

Formulation protocol:	1. Hargreaves P, Daoudlarian D, Theron M, Kolb FA, Manchester Young M, Reis B, Tiaden A, Bannert B, Kyburz D, Manigold T. Differential effects of specific cathepsin S inhibition in biocompartments from patients with primary Sjögren syndrome. Arthritis Res Ther. 2019 Jul 18;21(1):175. doi: 10.1186/s13075-019-1955-2. PMID: 31319889; PMCID: PMC6637481. 2. Theron M, Bentley D, Nagel S, Manchester M, Gerg M, Schindler T, Silva A, Ecabert B, Teixeira P, Perret C, Reis B. Pharmacodynamic Monitoring of RO5459072, a Small Molecule Inhibitor of Cathepsin S. Front Immunol. 2017 Jul 17;8:806. doi: 10.3389/fimmu.2017.00806. PMID: 28769925; PMCID: PMC5512459. 3. Tato M, Kumar SV, Liu Y, Mulay SR, Moll S, Popper B, Eberhard JN, Thomasova D, Rufer AC, Gruner S, Haap W, Hartmann G, Anders HJ. Cathepsin S inhibition combines control of systemic and peripheral pathomechanisms of autoimmune tissue injury. Sci Rep. 2017 Jun 5;7(1):2775. doi: 10.1038/s41598-017-01894-y. PMID: 28584258; PMCID: PMC5459853.
In vitro protocol:	1. Hargreaves P, Daoudlarian D, Theron M, Kolb FA, Manchester Young M, Reis B, Tiaden A, Bannert B, Kyburz D, Manigold T. Differential effects of specific cathepsin S inhibition in biocompartments from patients with primary Sjögren syndrome. Arthritis Res Ther. 2019 Jul 18;21(1):175. doi: 10.1186/s13075-019-1955-2. PMID: 31319889; PMCID: PMC6637481. 2. Theron M, Bentley D, Nagel S, Manchester M, Gerg M, Schindler T, Silva A, Ecabert B, Teixeira P, Perret C, Reis B. Pharmacodynamic Monitoring of RO5459072, a Small Molecule Inhibitor of Cathepsin S. Front Immunol. 2017 Jul 17;8:806. doi: 10.3389/fimmu.2017.00806. PMID: 28769925; PMCID: PMC5512459.
In vivo protocol:	1. Theron M, Bentley D, Nagel S, Manchester M, Gerg M, Schindler T, Silva A, Ecabert B, Teixeira P, Perret C, Reis B. Pharmacodynamic Monitoring of RO5459072, a Small Molecule Inhibitor of Cathepsin S. Front Immunol. 2017 Jul 17;8:806. doi: 10.3389/fimmu.2017.00806. PMID: 28769925; PMCID: PMC5512459. 2. Tato M, Kumar SV, Liu Y, Mulay SR, Moll S, Popper B, Eberhard JN, Thomasova D, Rufer AC, Gruner S, Haap W, Hartmann G, Anders HJ. Cathepsin S inhibition combines control of systemic and peripheral pathomechanisms of autoimmune tissue injury. Sci Rep. 2017 Jun 5;7(1):2775. doi: 10.1038/s41598-017-01894-y. PMID: 28584258; PMCID: PMC5459853.

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1: Kratochwil NA, Stillhart C, Diack C, Nagel S, Al Kotbi N, Frey N. Population pharmacokinetic analysis of RO5459072, a low water-soluble drug exhibiting complex food-drug interactions. Br J Clin Pharmacol. 2021 Sep;87(9):3550-3560. doi: 10.1111/bcp.14771. Epub 2021 Mar 10. PMID: 33576513; PMCID: PMC8451882. 2: Mavragani CP, Moutsopoulos HM. Sjögren's syndrome: Old and new therapeutic targets. J Autoimmun. 2020 Jun;110:102364. doi: 10.1016/j.jaut.2019.102364. Epub 2019 Dec 9. PMID: 31831255. 3: Hargreaves P, Daoudlarian D, Theron M, Kolb FA, Manchester Young M, Reis B, Tiaden A, Bannert B, Kyburz D, Manigold T. Differential effects of specific cathepsin S inhibition in biocompartments from patients with primary Sjögren syndrome. Arthritis Res Ther. 2019 Jul 18;21(1):175. doi: 10.1186/s13075-019-1955-2. PMID: 31319889; PMCID: PMC6637481. 4: Theron M, Bentley D, Nagel S, Manchester M, Gerg M, Schindler T, Silva A, Ecabert B, Teixeira P, Perret C, Reis B. Pharmacodynamic Monitoring of RO5459072, a Small Molecule Inhibitor of Cathepsin S. Front Immunol. 2017 Jul 17;8:806. doi: 10.3389/fimmu.2017.00806. PMID: 28769925; PMCID: PMC5512459. 5: Tato M, Kumar SV, Liu Y, Mulay SR, Moll S, Popper B, Eberhard JN, Thomasova D, Rufer AC, Gruner S, Haap W, Hartmann G, Anders HJ. Cathepsin S inhibition combines control of systemic and peripheral pathomechanisms of autoimmune tissue injury. Sci Rep. 2017 Jun 5;7(1):2775. doi: 10.1038/s41598-017-01894-y. PMID: 28584258; PMCID: PMC5459853.

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