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Purity: ≥98%
IKK-16 (also known as IKK Inhibitor VII; IKK-16; IKK16) is a novel, potent, and selective IκBα inhibitor that may have anti-inflammatory effects. In cell-free assays, it inhibits IKK-2, IKK complex, and IKK-1 with IC50 values of 40 nM, 70 nM, and 200 nM, respectively. IKK-16 has also been discovered to be active in a mouse model of thioglycollate-induced peritonitis. Additionally, studies on rats and mice have shown that IKK-16 has significant in vivo activity in a model of acute cytokine release and is orally bioavailable in both species.
| Targets |
IKK2 (IC50 = 40 nM); IKK1 (IC50 = 200 nM); IKK (IC50 = 70 nM); LRRK2 (IC50 = 50 nM)
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| ln Vitro |
In HUVEC cells, IKK-16 prevents TNFα from triggering the expression of the adhesion molecules E-selectin, ICAM-1, and VCAM-1. Despite exhibiting activity in assays for IFNγ-induced expression of HLA-DR or β2 microglobulin, IKK-16's potency in these tests is 4- to 10-fold lower. [1]
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| ln Vivo |
IKK-16 inhibits neutrophil extravasion in thioglycollate-induced peritonitis and LPS-induced TNF-α release in vivo. It is orally bioavailable in rats and mice.[1]
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| Enzyme Assay |
IKK 16 is a selective IκB kinase (IKK) inhibitor for IKK2, IKK complex and IKK1 with IC50s of 40 nM, 70 nM and 200 nM, respectively. IKK16 also inhibits leucine-rich repeat kinase-2 (LRRK2) with an IC50 of 50 nM.
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| Cell Assay |
SH-SY5Y cells are transduced with 25% (v/v) BacMam LRRK2-GFP G2019S and then plated (20 µL/well, 20,000 cells/well) onto eight 384-well assay plates. Then, for 90 min, 25% BacMam LRRK2-GFP G2019S transduced SH-SY5Y cells are incubated with the corresponding concentrations of the corresponding substances (e.g., IKK 16, 0.01, 0.1, 1, 10 and 100 μM), followed by the TR-FRET detection with Tb-anti-LRRK2 pSer935 antibody. Calculated is the inhibition percentage.
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| Animal Protocol |
Rats and Mice: In two animal models, IKK 16 is tested. Its ability to prevent TNF from being released into the bloodstream after LPS challenge in rats is tested first. One hour before the LPS challenge, IKK 16 is dosed subcutaneously (sc) or orally (o) at a dose of 30 mg/kg. Plasma is collected four hours after the challenge, and a commercially available ELISA kit is used to assess the systemic TNFα levels. IKK 16 exhibits a notable 86% (sc) and 75% (p.o.) inhibition when administered via either route and at the recommended dose. IKK 16 is also active in the mouse model of peritonitis caused by thioglycollate in a subsequent experiment. In this model, a dose of 10 mg/kg sc results in an approximately 50% inhibition of neutrophil extravasation.
Mice: LPS (9 mg/kg body weight) and PepG (3 mg/kg body weight) are administered intraperitoneally to two-month-old male C57BL/6 mice. Sham mice receive the same care but are not exposed to LPS or PepG. Mice are given either IKK 16 (1 mg/kg body weight intravenously) or vehicle (5 mL/kg body weight 10% DMSO intravenously) at one hour after LPS/PepG co-administration. After 24 hours, the experiment is over, and blood and organ samples are taken in order to measure any organ dysfunction or injury. Four groups of mice are randomly assigned: (1) sham+vehicle (n=10); (2) sham+IKK 16 (n=3); (3) LPS/PepG+vehicle (n=9); (4) LPS/PepG+IKK 16 (n=10). |
| References |
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| Additional Infomation |
[4-[[4-(1-benzothiophen-2-yl)-2-pyrimidinyl]amino]phenyl]-[4-(1-pyrrolidinyl)-1-piperidinyl]methanone is a N-acylpiperidine and a member of benzamides.
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| Molecular Formula |
C28H29N5OS
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|---|---|
| Molecular Weight |
483.63
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| Exact Mass |
483.209
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| Elemental Analysis |
C, 69.54; H, 6.04; N, 14.48; O, 3.31; S, 6.63
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| CAS # |
873225-46-8
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| Related CAS # |
IKK 16 hydrochloride;1186195-62-9
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| PubChem CID |
9549298
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| Appearance |
White to yellow solid powder
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
721.6±70.0 °C at 760 mmHg
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| Flash Point |
390.2±35.7 °C
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| Vapour Pressure |
0.0±2.3 mmHg at 25°C
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| Index of Refraction |
1.700
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| LogP |
5.67
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
35
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| Complexity |
702
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=C(N1CCC(N2CCCC2)CC1)C1C=CC(NC2N=C(C3=CC4C(=CC=CC=4)S3)C=CN=2)=CC=1
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| InChi Key |
BWZJBXAPRCVCKQ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31)
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| Chemical Name |
[4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
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| Synonyms |
IKK 16; IKK Inhibitor VII; IKK-16; IKK16
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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) |
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (5.17 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 25.0 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: ≥ 2.5 mg/mL (5.17 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 25.0 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: ≥ 2.5 mg/mL (5.17 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. Solubility in Formulation 4: 30% PEG400+0.5% Tween80+5% propylene glycol: 30 mg/mL |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.0677 mL | 10.3385 mL | 20.6770 mL | |
| 5 mM | 0.4135 mL | 2.0677 mL | 4.1354 mL | |
| 10 mM | 0.2068 mL | 1.0338 mL | 2.0677 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.
| Bioorg Med Chem Lett.2006 Jan 1;16(1):108-12. |
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