CAS 1435488-37-1|xmd17-109
Introduction：Basic information about CAS 1435488-37-1|xmd17-109, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | xmd17-109 | ||
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| CAS Number | 1435488-37-1 | Molecular Weight | 638.802 |
| Density | 1.3±0.1 g/cm3 | Boiling Point | 831.6±75.0 °C at 760 mmHg |
| Molecular Formula | C36H46N8O3 | Melting Point | / |
| MSDS | / | Flash Point | 456.8±37.1 °C |
Names
| 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 |
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| Synonym | More Synonyms |
xmd17-109 BiologicalActivity
| Description | XMD17-109 is a novel, specific ERK-5 inhibitor, with an IC50 of 162 nM. |
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| Related Catalog | Research Areas >>Cancer |
| Target | ERK5:162 nM (IC50) LRRK2[G2019S]:339 nM (IC50) |
| In Vitro | XMD17-109 (Compound 26) inhibits ERK5 biochemically with an IC50 of 0.162 ± 0.006 μM, and blocks pidermal growth factor induced ERK5 autophosphorylation with an EC50 of 0.09 ± 0.03 μM in cells. XMD17-109 also inhibits LRRK2[G2019S] with an IC50 of 339 nM[1]. XMD17-109 demonstrats low nanomolar cellular activity judged by the significant dose-dependent reduction of mobility shifted phosphorylated ERK5 bands from sorbitol stimulated cells. XMD17-109 completely inhibits the ERK5-mediated AP1 transcriptional activity at 30 μM and has an EC50 of 4.2 μM[2]. |
| Cell Assay | HeLa cells are maintained in DMEM supplemented with 10% FBS, 2 mM l-glutamine, 50 U/mL penicillin G, and 50 μg/mL streptomycin. Before use HeLa cells are serum starved for 16 h in DMEM supplemented with 2 mM l-glutamine, 50 U/mL penicillin G, and 50 μg/mL streptomycin. HeLa cells are then incubated with ERK5-IN-1 at the indicated concentrations for 1 h prior to stimulation with 0.5mol/Lsorbitol for 30 min. Cells are lysed in Triton lysis buffer (50 mM Tris-HCl, pH 7.5, 1 mM EGTA, 1 mM EDTA, 1 mM sodium orthovanadate, 50 mM sodium fluoride, 1 mM sodium pyrophosphate, 0.27mol/Lsucrose, 1 μM microcystin-LR, 1% (v/v) Triton X-100, 0.1% (v/v) 2-mercaptoethanol) and 20 μg of protein loaded per well. Samples are run on 8% polyacrylamide gels using standard methods. Proteins are transferred onto nitrocellulose membranes and specific proteins detected by immunoblotting. |
| References | [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. Eur J Med Chem. 2013;70:758-67. [2]. Elkins, Jonathan M., et al. X-ray Crystal Structure of ERK5 (MAPK7) in Complex with a Specific Inhibitor. Journal of Medicinal Chemistry (2013), 56(11), 4413-4421. [3]. Wilhelmsen K, et al. Extracellular signal-regulated kinase 5 promotes acute cellular and systemic inflammation. Sci Signal. 2015 Aug 25;8(391):ra86. |
Chemical & Physical Properties
| Density | 1.3±0.1 g/cm3 |
|---|---|
| Boiling Point | 831.6±75.0 °C at 760 mmHg |
| Molecular Formula | C36H46N8O3 |
| Molecular Weight | 638.802 |
| Flash Point | 456.8±37.1 °C |
| Exact Mass | 638.369263 |
| PSA | 100.76000 |
| LogP | 2.39 |
| Vapour Pressure | 0.0±3.0 mmHg at 25°C |
| Index of Refraction | 1.640 |
| InChIKey | XVBGRTMNFNMINE-UHFFFAOYSA-N |
| SMILES | CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C |
| Storage condition | -20℃ |
Synonyms
| 6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 11-cyclopentyl-2-[[2-ethoxy-4-[[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl]phenyl]amino]-5,11-dihydro-5-methyl- |
| 11-Cyclopentyl-2-[(2-ethoxy-4-{[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl}phenyl)amino]-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one |
| xmd17-109 |
