CAS 1802088-50-1|NCT-501

Introduction：Basic information about CAS 1802088-50-1|NCT-501, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.

Table of Contents

1. Names
2. NCT-501 BiologicalActivity
3. Chemical & Physical Properties
4. Synonyms

Common Name	NCT-501
CAS Number	1802088-50-1	Molecular Weight	416.517
Density	1.4±0.1 g/cm3	Boiling Point	627.3±65.0 °C at 760 mmHg
Molecular Formula	C₂₁H₃₂N₆O₃	Melting Point	/
MSDS	/	Flash Point	333.2±34.3 °C

Names

Name	8-{[4-(Cyclopropylcarbonyl)-1-piperazinyl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione
Synonym	More Synonyms

NCT-501 BiologicalActivity

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 nMTarget: hALDH1A11) 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]
Related Catalog	Signaling Pathways >>Metabolic Enzyme/Protease >>Aldehyde Dehydrogenase (ALDH)Research Areas >>Cancer
References	[1]. Kulsum S et al. Cancer stem cell mediated acquired chemoresistance in head and neck cancer can be abrogated by Aldehydedehydrogenase 1 A1 inhibition.Mol Carcinog. 2016 Jul 6. [2]. Yang SM, et al. Discovery of NCT-501, a Potent and Selective Theophylline-Based Inhibitor of Aldehyde Dehydrogenase 1A1(ALDH1A1). J Med Chem. 2015 Aug 13;58(15):5967-5978.

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 nMTarget: hALDH1A11) 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]

Related Catalog

Signaling Pathways >>Metabolic Enzyme/Protease >>Aldehyde Dehydrogenase (ALDH)Research Areas >>Cancer

References

[1]. Kulsum S et al. Cancer stem cell mediated acquired chemoresistance in head and neck cancer can be abrogated by Aldehydedehydrogenase 1 A1 inhibition.Mol Carcinog. 2016 Jul 6.

[2]. Yang SM, et al. Discovery of NCT-501, a Potent and Selective Theophylline-Based Inhibitor of Aldehyde Dehydrogenase 1A1(ALDH1A1). J Med Chem. 2015 Aug 13;58(15):5967-5978.

Chemical & Physical Properties

Density	1.4±0.1 g/cm3
Boiling Point	627.3±65.0 °C at 760 mmHg
Molecular Formula	C₂₁H₃₂N₆O₃
Molecular Weight	416.517
Flash Point	333.2±34.3 °C
Exact Mass	416.253601
LogP	1.25
Vapour Pressure	0.0±1.8 mmHg at 25°C
Index of Refraction	1.673
InChIKey	FSXIBBYWVGWQJL-UHFFFAOYSA-N
SMILES	CC(C)CCn1c(CN2CCN(C(=O)C3CC3)CC2)nc2c1c(=O)n(C)c(=O)n2C
Storage condition	-20℃

Synonyms

1H-Purine-2,6-dione, 8-[[4-(cyclopropylcarbonyl)-1-piperazinyl]methyl]-3,7-dihydro-1,3-dimethyl-7-(3-methylbutyl)-

8-{[4-(Cyclopropylcarbonyl)-1-piperazinyl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione

NCT-501

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