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    NCT-501
    NCT-501

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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 #: V0858
    CAS #: 1802088-50-1Purity ≥98%

    Description: NCT-501 (NCT501; NCT 501), a theophylline-based compound, is a novel, highly potent and selective inhibitor of Aldehyde Dehydrogenase 1A1 (ALDH1A1) with potential anticancer activity. It inhibits ALDH1A1 with an IC50 of 40 nM, exhibitshigher selectivity over other ALDH isoforms  such as hALDH1B1, hALDH3A1, and hALDH2 (IC50 >57 μM).

    References: J Med Chem. 2015 Aug 13;58(15):5967-78.

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    Molecular Weight (MW)416.52
    FormulaC21H32N6O3
    CAS No.1802088-50-1
    Storage-20℃ for 3 years in powder form
    -80℃ for 2 years in solvent
    Solubility (In vitro)DMSO: 32 mg/mL (76.8 mM)
    Water: <1 mg/mL
    Ethanol: 25 mg/mL (60.0 mM)
    SMILES O=C(C(N(CCC(C)C)C(CN1CCN(C(C2CC2)=O)CC1)=N3)=C3N4C)N(C)C4=O
    Synonyms  NCT501; NCT 501; NCT-501; 8-((4-(cyclopropanecarbonyl)piperazin-1-yl)methyl)-7-isopentyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione


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    In Vitro

    In vitro activity: In Caco-2 cell line, NCT-501 exhibits excellent permeability.


    Kinase Assay: NCT-501 is a novel, highly potent and selective inhibitor of Aldehyde Dehydrogenase 1A1 (ALDH1A1) with IC50 of 40 NM. NCTAldehyde dehydrogenases (ALDHs) metabolize reactive aldehydes and possess important physiological and toxicological functions in areas such as CNS, metabolic disorders, and cancers. Increased ALDH (e.g., ALDH1A1) gene expression and catalytic activity are vital biomarkers in a number of malignancies and cancer stem cells, highlighting the need for the identification and development of small molecule ALDH inhibitors. 


    Cell Assay: For more than 450 human kinases, NCT-501 treatment at 10 µM inhibited ≥55% activity of these kinases. NCT-501 reversibly inhibited ALDH1A1.The plasma exposure for intraperitoneal administration (ip) at 30 mg/kg showed better than the oral administration (p.o) at 30 mg/kg. The values of AUC 24h were 5670 h·ng/mL and 484 h·ng/mL along with 100% and 29% bioavailability, respectively. The t1/2 was shorter than 1h. The clearance level was 98 mL/min/kg. These results together indicated that NCT-501 was well absorbed and distributed but rapidly metabolized or excreted. In vitro stability of NCT-501in CD1 mouse plasma was more than 60 min. 

    In VivoNCT-501 (100 µg/animal; i.t.; every alternate day for 20 days) shows a 78% inhibition in tumor growth in Cal-27 CisR derived xenografts.
    Animal modelMale Hsd: Athymic Nude-Foxn1nu (immuno-deficient-mice bearing Cal-27 CisR cells)
    Formulation & DosageIntra-tumorally (i.t); 100µg/animal
    ReferencesJ Med Chem. 2015 Aug 13;58(15):5967-78.; Mol Carcinog. 2016 Jul 6.


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

    NCT-501

    Rapid dilution assay. J Med Chem. 2015 Aug 13;58(15):5967-78.
     

    NCT-501

    Synthetic Routes Assessing Theophylline-Based ALDH1A1 Inhibitors. J Med Chem.2015 Aug 13;58(15):5967-78.
     

    NCT-501

    Representative small molecule ALDH1A1 inhibitors and theophylline-based qHTS hits. J Med Chem. 2015 Aug 13;58(15):5967-78.


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