NCT-501Aldehyde Dehydrogenase 1A1 (ALDH1A1) inhibitor, Potent and Selective CAS# 1802088-50-1 |
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Quality Control & MSDS
Number of papers citing our products
Chemical structure
3D structure
| Cas No. | 1802088-50-1 | SDF | Download SDF |
| PubChem ID | 92044412 | Appearance | Powder |
| Formula | C21H32N6O3 | M.Wt | 416.52 |
| Type of Compound | N/A | Storage | Desiccate at -20°C |
| Solubility | DMSO : ≥ 28 mg/mL (67.22 mM) *"≥" means soluble, but saturation unknown. | ||
| Chemical Name | 8-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione | ||
| SMILES | CC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(=O)C4CC4 | ||
| Standard InChIKey | FSXIBBYWVGWQJL-UHFFFAOYSA-N | ||
| Standard InChI | InChI=1S/C21H32N6O3/c1-14(2)7-8-27-16(22-18-17(27)20(29)24(4)21(30)23(18)3)13-25-9-11-26(12-10-25)19(28)15-5-6-15/h14-15H,5-13H2,1-4H3 | ||
| 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 | NCT-501 is a potent and selective theophylline-based inhibitor of aldehyde dehydrogenase 1A1 (ALDH1A1), inhibits hALDH1A1 with IC50 of 40 nM, typically shows better selectivity over other ALDH isozymes and other dehydrogenases (hALDH1B1, hALDH3A1, and hALDH2, IC50 >57 μM).
IC50 value: 40 nM
Target: hALDH1A1
1) NCT-501 is well absorbed and distributed but rapidly metabolized and/or excreted. NCT-501 does penetrate the blood-
brain barrier.
2) NCT-501(ALDH1A1 inhibitor) inhibited functional properties, such as self-renewal property, migratory potential and induced sell sensitivity in cisplatin resistant cells. In all, NCT-501 in combination with Cisplatin showed a significant decrease in proliferating cells as compared to individual treatment.
You can use NCT-501 (20nM)+ Cisplatin (5 M) to investigate the functional properties.[2] References: | |||||
NCT-501 Dilution Calculator
NCT-501 Molarity Calculator
| 1 mg | 5 mg | 10 mg | 20 mg | 25 mg | |
| 1 mM | 2.4008 mL | 12.0042 mL | 24.0085 mL | 48.0169 mL | 60.0211 mL |
| 5 mM | 0.4802 mL | 2.4008 mL | 4.8017 mL | 9.6034 mL | 12.0042 mL |
| 10 mM | 0.2401 mL | 1.2004 mL | 2.4008 mL | 4.8017 mL | 6.0021 mL |
| 50 mM | 0.048 mL | 0.2401 mL | 0.4802 mL | 0.9603 mL | 1.2004 mL |
| 100 mM | 0.024 mL | 0.12 mL | 0.2401 mL | 0.4802 mL | 0.6002 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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NCT-501 is a potent and selective theophylline-based inhibitor of aldehyde dehydrogenase 1A1 (ALDH1A1). Aldehyde dehydrogenases (ALDHs) metabolize reactive aldehydes and play important physiological and toxicological functions in metabolic disorders and cancers. ALDH1A1 can be used as the marker of malignant prostate stem cells and predictor of prostate cancer patients' outcome. Over-expression of ALDH is associated with some types of cancers. Selective inhibitors targeted ALDH isozymes could prevent spheroids formation in vitro and the size of xenograft tumors formed in vivo.
For more than 450 human kinases, treatment of NCT-501 at 10 ?M could inhibit ≥55% activity of these kinases. NCT-501 exihibited reversible inhibition effects of ALDH1A1. The plasma exposure for intraperitoneal administration (ip) at 30 mg/kg showed better than the oral administration (po) 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 indicated that NCT-501 was well absorbed and distributed but rapidly metabolized or excreted. In vitro stability of NCT-501 in CD1 mouse plasma was more than 60 min.
Reference:
Yang S M, Yasgar A, Miller B, et al. Discovery of NCT-501, a Potent and Selective Theophylline-Based Inhibitor of Aldehyde Dehydrogenase 1A1 (ALDH1A1)[J]. Journal of medicinal chemistry, 2015, 58(15): 5967-5978.
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Discovery of NCT-501, a Potent and Selective Theophylline-Based Inhibitor of Aldehyde Dehydrogenase 1A1 (ALDH1A1).[Pubmed:26207746]
J Med Chem. 2015 Aug 13;58(15):5967-78.
Aldehyde 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. A new series of theophylline-based analogs as potent ALDH1A1 inhibitors is described. The optimization of hits identified from a quantitative high throughput screening (qHTS) campaign led to analogs with improved potency and early ADME properties. This chemotype exhibits highly selective inhibition against ALDH1A1 over ALDH3A1, ALDH1B1, and ALDH2 isozymes as well as other dehydrogenases such as HPGD and HSD17beta4. Moreover, the pharmacokinetic evaluation of selected analog 64 (NCT-501) is also highlighted.
