1802088-50-1

Basic information

• Product Name: NCT-501
• Synonyms: NCT-501
• CAS NO: 1802088-50-1
• Molecular Formula: C21H32N6O3
• Molecular Weight: 416.51718
• Mol File: 1802088-50-1.mol

Chemical Properties

• Boiling Point: 627.3±65.0 °C(Predicted)
• Appearance: /
• Density: 1.37±0.1 g/cm3(Predicted)
• Solubility: ≥20.85 mg/mL in DMSO with gentle warming; insoluble in H2O; ≥11 mg/mL in EtOH
• PKA: 5.26±0.10(Predicted)
• CAS DataBase Reference: NCT-501(CAS DataBase Reference)
• NIST Chemistry Reference: NCT-501(1802088-50-1)
• EPA Substance Registry System: NCT-501(1802088-50-1)

Safety Data

• Hazardous Substances Data: 1802088-50-1(Hazardous Substances Data)

Usage

Uses

Used in Pharmaceutical Industry:
NCT-501 is used as an inhibitor for ALDH1A1, a protein involved in various cellular processes, for the development of potential therapeutics targeting this protein. Its high selectivity and bioavailability make it a promising candidate for drug development in treating diseases associated with ALDH1A1 dysregulation.
Used in Research Applications:
NCT-501 is used as a research tool to study the role of ALDH1A1 in cellular processes and disease mechanisms. Its reversible inhibition allows researchers to investigate the effects of ALDH1A1 modulation on various biological pathways and potential therapeutic outcomes.
Used in Drug Delivery Systems:
NCT-501 can be employed in the development of drug delivery systems to improve its bioavailability and targeting to specific tissues or cells. This could enhance the therapeutic efficacy of NCT-501 and reduce potential side effects by limiting off-target interactions.

references

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.

Upstream product

• 59878-57-8 1-(cyclopropylcarbonyl)piperazine 
• 5440-00-6 4,5-Diamino-1,3-dimethyluracil 
• 2879-16-5 8-hydroxymethyltheophylline 
• 1021298-67-8 cyclopropyl (piperazin-1-yl)methanone hydrochloride 

Relevant articles and documents

SMALL MOLECULE ALDEHYDE DEHYDROGENASE INHIBITORS AND METHODS OF USE THEREOF

Described herein are compounds, salts and solvates of the formula (I). Certain compounds of formula (I) are potent and selective inhibitors of aldehyde dehydrogenases (ALDH), a family of enzymes that play a critical role in detoxification of various cytot

Discovery of NCT-501, a Potent and Selective Theophylline-Based Inhibitor of Aldehyde Dehydrogenase 1A1 (ALDH1A1)

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 HSD17β4. Moreover, the pharmacokinetic evaluation of selected analog 64 (NCT-501) is also highlighted.