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|---|---|
| Target | |
| CAS no. | |
| Applications | |
| Molecular weight | |
| Molecular formula | C21H33ClN6O3 |
| SMILES | |
| Storage | |
| Shipping | |
| Catalog no. (Mfr.) | |
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Compound Overview
NCT-501 hydrochloride is a potent and selective theophylline-based inhibitor of aldehyde dehydrogenase 1A1 (ALDH1A1), inhibiting hALDH1A1 with an IC50 of 40 nM. It typically shows better selectivity over other ALDH isozymes and other dehydrogenases, such as hALDH1B1, hALDH3A1, and hALDH2, for which IC50 values exceed 57 μM[1][2]. It has a molecular formula of C21H33ClN6O3 and a molecular weight of 452.98 g/mol.
Physical & Chemical Properties
| CAS Number | 2080306-22-3 |
|---|---|
| Molecular Formula | C21H33ClN6O3 |
| Molecular Weight | 452.98 g/mol |
| SMILES | O=C(N1C)N(C)C2=C(N(CCC(C)C)C(CN3CCN(C(C4CC4)=O)CC3)=N2)C1=O.[H]Cl |
| Target | ALDH1 |
| Signaling Pathway | Metabolic Enzyme/Protease |
| Storage | Please store the product under the recommended conditions in the Certificate of Analysis. |
| Shipping | Room temperature in continental US; may vary elsewhere. |
Literature Cited
Sources cited in this description and in the In Vitro & In Vivo Data tab. Peer-reviewed publications that used this product are listed under References.
Safety
For Research Use Only. Not for use in diagnostic or therapeutic procedures, and not for human or veterinary use. Handle in accordance with your institution's chemical hygiene plan.
In Vitro
In the Cal-27 CisR cell line, NCT-501 at 20 nM gives a 16% decrease, though the difference is not statistically significant[1].
In Vivo
NCT-501 (100 μg/animal; i.t.; every alternate day for 20 days) inhibits tumor growth by 78% in Cal-27 CisR derived xenografts[1].
Data provided by the manufacturer. Numbered citations refer to the Literature Cited list in the product description.
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Disulfiram suppresses NLRP3 inflammasome activation to treat peritoneal and gouty inflammation. Free Radic Biol Med 2020 May 20:152:8-17. PMID: 32151746
ALDH1A1 Contributes to PARP Inhibitor Resistance via Enhancing DNA Repair in BRCA2-/- Ovarian Cancer Cells. Mol Cancer Ther 2020 Jan;19(1):199-210.
Development of retinoid nuclear receptor pathway antagonists through targeting aldehyde dehydrogenase 1A3. iScience 2025 Oct 3;28(11):113675. PMID: 41210994
Cancer stem cell mediated acquired chemoresistance in head and neck cancer can be abrogated by aldehyde dehydrogenase 1 A1 inhibition. Mol Carcinog 2017 Feb;56(2):694-711.
Research Square Preprint. 2023 Jul 21.
