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    XMD17-109
    XMD17-109

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    This product is for research use only, not for human use. We do not sell to patients.
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    InvivoChem Cat #: V0467
    CAS #: 1435488-37-1Purity ≥98%

    Description: XMD17-109, a pyrimido-diazepinone analog, is a novel, potent, specific, cell-permeable and ATP-competitive inhibitor of ERK-5 with important biological activity. It inhibits ERK-5 with an EC50 of 4.2 μM in HEK293 cells.  XMD17-109 is capable of inhibiting the ERK5 autophosphorylation in cellular assays. Through IV (intravenous) injection and oral delivery of XMD17-109 in mice, the pharmacokinetic properties of this compound are as bellows: the T1/2 is 8.2 h, the plasma clearance is 8.64 mL/min/Kg, the AUC of oral delivery is 15745 h*ng/mL and the oral bioavailability is 90%.

    References: Eur J Med Chem. 2013;70:758-67.

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    Molecular Weight (MW)638.81
    FormulaC36H46N8O3
    CAS No.1435488-37-1
    Storage-20℃ for 3 years in powder form
    -80℃ for 2 years in solvent
    Solubility (In vitro)DMSO: 100 mg/mL (156.5 mM)
    Water: <1 mg/mL
    Ethanol: 100 mg/mL (156.5 mM)
    Other info

    Chemical Name: 11-cyclopentyl-2-((2-ethoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)amino)-5-methyl-5,11-dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one

    InChi Key: XVBGRTMNFNMINE-UHFFFAOYSA-N

    InChi Code: 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)

    SMILES Code: CN1CCN(C2CCN(C(C3=CC(OCC)=C(NC4=NC=C5C(N(C6CCCC6)C(C=CC=C7)=C7C(N5C)=O)=N4)C=C3)=O)CC2)CC1

    SynonymsXMD-17109; XMD 17109; XMD17-109; XMD-17-109; XMD 17-109; XMD17109; 


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    In Vitro

    In vitro activity: XMD17-109 potently inhibits ERK5 biochemically with an IC50 of 162 nM and in cells with a cellular EC50 for inhibiting epidermal growth factor induced ERK5 autophosphorylation of 0.09 μM


    Kinase Assay: Kinase activity was determined in an assay volume of 40 μL in kinase buffer (50 mM Tris–HCl, pH 7.5, 0.1 mM EGTA, 1 mM 2-mercaptoethanol) containing 200 ng of pure active ERK5 and the indicated amount of inhibitor. Reaction started by adding 10 mM magnesium acetate, and 50 μM [γ-32P]-ATP (500 cpm/pmol) and 250 μM PIMtide (ARKKRRHPSGPPTA) as substrates. Assays were carried out for 20 min at 30 °C, terminated by applying the reaction mixture onto p81 paper and the incorporated radioactivity measured as described previously.


    Cell Assay: HeLa cells were serum starved overnight followed by treatment with inhibitors for 1 h. Cells were then stimulated with EGF (20 ng/mL) for 17 min and harvested in RIPA buffer (1× PBS, 1% NP40, 0.5% sodium deoxycholate, 0.1% SDS, 0.1 mg/ml PMSF and 1 mM sodium orthovanadate). Proteins from total cell lysates were resolved by 6% sodium dodecyl sulfate (SDS)-poly-acrylamide gel electrophoresis (PAGE), transferred to nitrocellulose membrane, blocked in 5% nonfat milk, and blotted with anti-ERK5 antibody.

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    References

    Eur J Med Chem. 2013;70:758-67.


    These protocols are for reference only. InvivoChem does not independently validate these methods.

    XMD17-109

    Compound 24 effectively inhibits endogenously expressed LRRK2, but compound 26 (XMD17-109) not. Endogenous LRRK2 from EBV immortalized human lymphoblastoid cells from a control subject and a Parkinson's disease patient homozygous for the LRRK2[G2019S] mutation. Eur J Med Chem. 2013;70:758-67.

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