ITX-5061 HCl, the hydrochloride salt of ITX5061, is a novel and potent Hepatitis C Virus (HCV) Entry Inhibitor, and a scavenger receptor B1 antagonist being developed for the treatment of Hepatitis C.
Physicochemical Properties
| Molecular Formula | C30H38CLN3O7S |
| Molecular Weight | 620.21 |
| Exact Mass | 619.212 |
| CAS # | 1252679-52-9 |
| Related CAS # | 1252679-52-9 (HCl);848144-15-0; |
| PubChem CID | 56843466 |
| Appearance | Light yellow to light brown solid powder |
| LogP | 6.593 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 11 |
| Heavy Atom Count | 42 |
| Complexity | 989 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | ICIJBYYMEBOTQP-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C30H37N3O7S.ClH/c1-30(2,3)20-18-24(28(38-4)25(19-20)32-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-39-16-13-33;/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35);1H |
| Chemical Name | N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide;hydrochloride |
| Synonyms | ITX-5061 HCl ITX5061 |
| 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 Note: Please store this product in a sealed and protected environment, 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) |
Biological Activity
| ln Vivo | ITX5061 is a scavenger receptor B1 (SR-B1) antagonist and a type II inhibitor of p38 MAPK. When mice were treated with ITX5061 (30 mg/kg/day), their HDL-C levels increased by 50% over baseline. When comparing HuAITg animals treated with ITX5061 to mice given a vehicle, ApoA-I levels were considerably but moderately elevated (+15%). While the computed productivity was the same in both groups (129±24 μg/day g)/d vs. 129±16 μg/g/d), ITX5061 significantly reduced HDL-CE catabolism with an FCR of 1.86±0.40 pools/day compared with 2.47±0.26 pools/day in the control group (P<0.05). Additionally, the accumulation of [3H]CE in the livers of mice treated with ITX5061 was dramatically decreased, suggesting that the reduction in hepatic absorption was the cause of the higher HDL-CE levels [1]. |
| References |
[1]. Increased HDL cholesterol and apoA-I in humans and mice treated with a novel SR-BI inhibitor. Arterioscler Thromb Vasc Biol. 2009 Dec;29(12):2054-60. |
| Additional Infomation |
KC706 is a novel anti-inflammatory drug that works by inhibiting the activity of p38 MAP kinase. KC706 holds potential to treat inflammatory conditions such as rheumatoid arthritis, psoriasis, inflammatory bowel disease and cardiovascular disease. Drug Indication Investigated for use/treatment in cardiovascular disorders, inflammatory bowel disease, inflammatory disorders (unspecified), psoriasis and psoriatic disorders, and rheumatoid arthritis. Mechanism of Action KC706 is a novel anti-inflammatory drug that works by inhibiting the activity of p38 MAP kinase. p38 MAP kinase is a key component of the signaling pathway that regulates the body's production of inflammatory mediators, including TNFα and IL-1 beta. It has been demonstrated to be truly disease-modifying: it stops the destruction of joint tissue that is the underlying disease pathology in rheumatoid arthritis. Pharmacodynamics KC706 has been demonstrated to be truly disease-modifying: it stops the destruction of joint tissue that is the underlying disease pathology in rheumatoid arthritis. |
Solubility Data
| Solubility (In Vitro) | DMSO : ≥ 83.3 mg/mL (~134.32 mM) |
| 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 (e.g. IP/IV/IM/SC) Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline) *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). 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)] *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. Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin → 500 μL Saline) Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO → 100 μLPEG300 → 200 μL castor oil → 650 μL Saline) Injection Formulation 7: Ethanol : Cremophor : Saline = 10： 10 : 80 (i.e. 100 μL Ethanol → 100 μL Cremophor → 800 μL Saline) Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH → 900 μL Corn oil) Injection Formulation 10: EtOH : PEG300：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH → 400 μLPEG300 → 50 μL Tween 80 → 450 μL 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). Oral Formulation 3: Dissolved in PEG400 Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose Oral Formulation 6: Mixing with food powders Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.6124 mL | 8.0618 mL | 16.1236 mL | |
| 5 mM | 0.3225 mL | 1.6124 mL | 3.2247 mL | |
| 10 mM | 0.1612 mL | 0.8062 mL | 1.6124 mL |