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NCT-501 Catalog No.GC10016

Aldehyde Dehydrogenase 1A1 (ALDH1A1) inhibitor, Potent and Selective

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Sample solution is provided at 25 µL, 10mM.

Quality Control

Quality Control & SDS

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Cell experiment [1]:

Cell lines

Cal-27 CisR cells

Preparation method

This compound is soluble in DMSO. General tips for obtaining a higher concentration: Please warm the tube at 37 °C for 10 minutes and/or shake it in the ultrasonic bath for a while. Stock solution can be stored below - 20 °C for several months.

Reacting condition

10, 20, 40 and 80 nM


At the doses of 40 and 80 nM, NCT-501 reduced the self-renewal property and the migratory potential of Cal-27 CisR cells. In Cal-27 CisR cells treated with 20 μM Cisplatin and 20 nM NCT-501, the cell viability decreased by 16%, but the difference was not statistically significant.

Animal experiment [1]:

Animal models

Nude mice bearing Cal-27 CisR cells

Dosage form

100 μg; intra-tumorally; every alternate day for 20 days


In nude mice bearing Cal-27 CisR cells, NCT-501 inhibited tumor growth by 78%. Tumor growth kinetics showed a 3.3-fold increase in tumor volume in the control group but only a 1.6-fold increase in the treatment group. Compared with the control group, the treatment group exhibited similar weight loss over the period of study.

Other notes

Please test the solubility of all compounds indoor, and the actual solubility may slightly differ with the theoretical value. This is caused by an experimental system error and it is normal.


[1]. 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.

Chemical Properties

Cas No. 1802088-50-1 SDF
Synonyms N/A
Chemical Name 8-((4-(cyclopropanecarbonyl)piperazin-1-yl)methyl)-7-isopentyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
Canonical SMILES CC(CCN1C(CN2CCN(C(C3CC3)=O)CC2)=NC(N(C4=O)C)=C1C(N4C)=O)C
Formula C21H32N6O3 M.Wt 416.52
Solubility ≥ 20.85mg/mL in DMSO with gentle warming Storage Store at -20°C
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.
Shipping Condition Evaluation sample solution : ship with blue ice
All other available size: ship with RT , or blue ice upon request
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**When preparing stock solutions always use the batch-specific molecular weight of the product found on the vial label and MSDS / CoA (available online).



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. ALDH1A1can 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 preventspheroids formation in vitro and the size of xenograft tumors formed in vivo.

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.

[1].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.