XMD17-109ERK-5 inhibitor CAS# 1435488-37-1 |
Quality Control & MSDS
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| Cas No. | 1435488-37-1 | SDF | Download SDF |
| PubChem ID | 71604307 | Appearance | Powder |
| Formula | C36H46N8O3 | M.Wt | 638.8 |
| Type of Compound | N/A | Storage | Desiccate at -20°C |
| Solubility | DMSO : ≥ 100 mg/mL (156.54 mM) *"≥" means soluble, but saturation unknown. | ||
| Chemical Name | 11-cyclopentyl-2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one | ||
| SMILES | CCOC1=C(C=CC(=C1)C(=O)N2CCC(CC2)N3CCN(CC3)C)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)C7CCCC7 | ||
| Standard InChIKey | XVBGRTMNFNMINE-UHFFFAOYSA-N | ||
| Standard InChI | InChI=1S/C36H46N8O3/c1-4-47-32-23-25(34(45)43-17-15-26(16-18-43)42-21-19-40(2)20-22-42)13-14-29(32)38-36-37-24-31-33(39-36)44(27-9-5-6-10-27)30-12-8-7-11-28(30)35(46)41(31)3/h7-8,11-14,23-24,26-27H,4-6,9-10,15-22H2,1-3H3,(H,37,38,39) | ||
| General tips | For obtaining a higher solubility , please warm the tube at 37 ℃ and shake it in the ultrasonic bath for a while.Stock solution can be stored below -20℃ for several months. We recommend that you prepare and use the solution on the same day. However, if the test schedule requires, the stock solutions can be prepared in advance, and the stock solution must be sealed and stored below -20℃. In general, the stock solution can be kept for several months. Before use, we recommend that you leave the vial at room temperature for at least an hour before opening it. |
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| About Packaging | 1. The packaging of the product may be reversed during transportation, cause the high purity compounds to adhere to the neck or cap of the vial.Take the vail out of its packaging and shake gently until the compounds fall to the bottom of the vial. 2. For liquid products, please centrifuge at 500xg to gather the liquid to the bottom of the vial. 3. Try to avoid loss or contamination during the experiment. |
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| Shipping Condition | Packaging according to customer requirements(5mg, 10mg, 20mg and more). Ship via FedEx, DHL, UPS, EMS or other couriers with RT, or blue ice upon request. | ||
| Description | Potent and selective ERK5 inhibitor; inhibits EGFR-induced ERK5 autophosphorylation (EC50 = 90 nM) and ERK5 enzymatic activity (IC50 = 162 nM). Exhibits at least 30-fold selectivity for ERK5 over LRRK2 in a cell based assay. Also selective for ERK5 over a panel of other kinases. Orally bioavailable. |
XMD17-109 Dilution Calculator
XMD17-109 Molarity Calculator
| 1 mg | 5 mg | 10 mg | 20 mg | 25 mg | |
| 1 mM | 1.5654 mL | 7.8272 mL | 15.6544 mL | 31.3087 mL | 39.1359 mL |
| 5 mM | 0.3131 mL | 1.5654 mL | 3.1309 mL | 6.2617 mL | 7.8272 mL |
| 10 mM | 0.1565 mL | 0.7827 mL | 1.5654 mL | 3.1309 mL | 3.9136 mL |
| 50 mM | 0.0313 mL | 0.1565 mL | 0.3131 mL | 0.6262 mL | 0.7827 mL |
| 100 mM | 0.0157 mL | 0.0783 mL | 0.1565 mL | 0.3131 mL | 0.3914 mL |
| * Note: If you are in the process of experiment, it's necessary to make the dilution ratios of the samples. The dilution data above is only for reference. Normally, it's can get a better solubility within lower of Concentrations. | |||||
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XMD17-109 is a new inhibitor of ERK5, IC50 value in HeLa cell is 0.09 ± 0.03 μM, and in vitro, Enzymatic IC50 value is 0.162 ± 0.006 μM.
XMD17-109 is capable of inhibiting the ERK5 autophosphorylation in cells.[1]
Through intravenous injection and oral delivery of XMD17-109 in mice, the pharmacokinetic properties of this compound are as bellows: the T1/2 (half time) is 8.2 h, the plasma clearance is 8.64 mL/min/Kg (data of intravenous injection), the AUC (area under the curve) of oral delivery is 15745 h*ng/mL and the oral bioavailability is 90%.
Reference:
1. Deng, X., et al., Structural determinants for ERK5 (MAPK7) and leucine rich repeat kinase 2 activities of benzo[e]pyrimido-[5,4-b]diazepine-6(11H)-ones. European Journal of Medicinal Chemistry, 2013. 70: p. 758-767.
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Structural determinants for ERK5 (MAPK7) and leucine rich repeat kinase 2 activities of benzo[e]pyrimido-[5,4-b]diazepine-6(11H)-ones.[Pubmed:24239623]
Eur J Med Chem. 2013;70:758-67.
The benzo[e]pyrimido-[5,4-b]diazepine-6(11H)-one core was discovered as a novel ERK5 (also known as MAPK7 and BMK1) inhibitor scaffold, previously. Further structure-activity relationship studies of this scaffold led to the discovery of ERK5-IN-1 (26) as the most selective and potent ERK5 inhibitor reported to date. 26 potently inhibits ERK5 biochemically with an IC(5)(0) of 0.162 +/- 0.006 muM and in cells with a cellular EC(5)(0) for inhibiting epidermal growth factor induced ERK5 autophosphorylation of 0.09 +/- 0.03 muM. Furthermore, 26 displays excellent selectivity over other kinases with a KINOMEscan selectivity score (S(1)(0)) of 0.007, and exhibits exceptional bioavailability (F%) of 90% in mice. 26 will serve as a valuable tool compound to investigate the ERK5 signaling pathway and as a starting point for developing an ERK5 directed therapeutic agent.
X-ray crystal structure of ERK5 (MAPK7) in complex with a specific inhibitor.[Pubmed:23656407]
J Med Chem. 2013 Jun 13;56(11):4413-21.
The protein kinase ERK5 (MAPK7) is an emerging drug target for a variety of indications, in particular for cancer where it plays a key role mediating cell proliferation, survival, epithelial-mesenchymal transition, and angiogenesis. To date, no three-dimensional structure has been published that would allow rational design of inhibitors. To address this, we determined the X-ray crystal structure of the human ERK5 kinase domain in complex with a highly specific benzo[e]pyrimido[5,4-b]diazepine-6(11H)-one inhibitor. The structure reveals that specific residue differences in the ATP-binding site, compared to the related ERKs p38s and JNKs, allow for the development of ERK5-specific inhibitors. The selectivity of previously observed ERK5 inhibitors can also be rationalized using this structure, which provides a template for future development of inhibitors with potential for treatment of disease.
