MedKoo Biosciences, Inc.
Tel:   +1-919-636-5577    Fax:   +1-919-980-4831    Email:   sales@medkoo.com
Search
Login Register
Search
MedKoo Cat#: 407129 | Name: NCT-501
Featured New

Description:

WARNING: This product is for research use only, not for human or veterinary use.

NCT-501 is a potent ALDH1A1 inhibitor. 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.

Chemical Structure

NCT-501
NCT-501
CAS#1802088-50-1

Theoretical Analysis

MedKoo Cat#: 407129

Name: NCT-501

CAS#: 1802088-50-1

Chemical Formula: C21H32N6O3

Exact Mass: 416.2536

Molecular Weight: 416.53

Elemental Analysis: C, 60.56; H, 7.74; N, 20.18; O, 11.52

Price and Availability

Size Price Availability Quantity
100mg USD 850.00 2 Weeks
200mg USD 1,350.00 2 Weeks
500mg USD 2,250.00 2 Weeks
1g USD 3,450.00 2 Weeks
2g USD 4,250.00 2 Weeks
5g USD 6,550.00 2 Weeks
Show More
Bulk Inquiry
Buy Now
Add to Cart
Related CAS #
No Data
Synonym
NCT-501; NCT501; NCT 501.
IUPAC/Chemical Name
8-((4-(cyclopropanecarbonyl)piperazin-1-yl)methyl)-7-isopentyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
InChi Key
FSXIBBYWVGWQJL-UHFFFAOYSA-N
InChi Code
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
SMILES Code
O=C(C(N(CCC(C)C)C(CN1CCN(C(C2CC2)=O)CC1)=N3)=C3N4C)N(C)C4=O
Appearance
Solid powder
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility
Soluble in DMSO, not in water
Shelf Life
>2 years if stored properly
Drug Formulation
This drug may be formulated in DMSO
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
More Info
Product Data
Product Data
Instruction
View handling instruction
Biological target:
NCT-501 is a potent and selective theophylline-based inhibitor of aldehyde dehydrogenase 1A1 (ALDH1A1).
In vitro activity:
The results indicated 64 (NCT-501) is a clean inhibitor with no significant hits (i.e., inhibition of ≥55% at 10 µM) observed against more than 450 human kinases (Supporting Information Figure S1). To further investigate the mechanism of action, a rapid dilution experiment using 64 was conducted to determine the reversibility of the inhibition. The reaction time courses were collected after incubation with 64 at an IC90 concentration (red triangle, Figure 2) and rapid dilution of enzymatic reaction. The diluted sample rapidly recovered enzymatic activity (orange box), similar to the low-compound incubated control (blue triangle) or in the absence (green circle) of inhibitor, indicating that compound 64 demonstrates reversible inhibition of ALDH1A1. Reference: J Med Chem. 2015 Aug 13;58(15):5967-78. https://pubmed.ncbi.nlm.nih.gov/26207746/
In vivo activity:
This study generated ovarian xenografts by injecting PEO1-Luc cells into nude mice intraperitoneally, and injecting PEO1-R cells into nude mice subcutaneously, treated xenograft-bearing mice with either olaparib or/and NCT-501 for 10 or 8 days, respectively. Combination treatment with both olaparib and NCT-501 exhibits a synergistic effect on the inhibition of tumor growth (Fig. 6A, B). Reference: Mol Cancer Ther. 2020 Jan;19(1):199-210. https://pubmed.ncbi.nlm.nih.gov/31534014/
Solvent mg/mL mM
Solubility
DMF 1.0 2.40
DMSO 6.8 16.21
DMSO:PBS (pH 7.2) (1:5) 0.2 0.41
Ethanol 25.0 60.02
Note: There can be variations in solubility for the same chemical from different vendors or different batches from the same vendor. The following factors can affect the solubility of the same chemical: solvent used for crystallization, residual solvent content, polymorphism, salt versus free form, degree of hydration, solvent temperature. Please use the solubility data as a reference only. Warming and sonication will facilitate dissolving. Still have questions? Please contact our Technical Support scientists.

Preparing Stock Solutions

The following data is based on the product molecular weight 416.53 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
Formulation protocol:
1. Wang H, Zhan Y, Peng S, Fan S, Wang W. Targeting ALDH1A1 to induce Necroptosis in Nasopharyngeal Carcinoma. J Cancer. 2022 Oct 24;13(14):3515-3525. doi: 10.7150/jca.77914. PMID: 36484016; PMCID: PMC9723986. 2. Yang SM, Yasgar A, Miller B, Lal-Nag M, Brimacombe K, Hu X, Sun H, Wang A, Xu X, Nguyen K, Oppermann U, Ferrer M, Vasiliou V, Simeonov A, Jadhav A, Maloney DJ. Discovery of NCT-501, a Potent and Selective Theophylline-Based Inhibitor of Aldehyde Dehydrogenase 1A1 (ALDH1A1). J Med Chem. 2015 Aug 13;58(15):5967-78. doi: 10.1021/acs.jmedchem.5b00577. Epub 2015 Jul 24. PMID: 26207746; PMCID: PMC5185321. 3. Liu L, Cai S, Han C, Banerjee A, Wu D, Cui T, Xie G, Zhang J, Zhang X, McLaughlin E, Yin M, Backes FJ, Chakravarti A, Zheng Y, Wang QE. ALDH1A1 Contributes to PARP Inhibitor Resistance via Enhancing DNA Repair in BRCA2-/- Ovarian Cancer Cells. Mol Cancer Ther. 2020 Jan;19(1):199-210. doi: 10.1158/1535-7163.MCT-19-0242. Epub 2019 Sep 18. PMID: 31534014; PMCID: PMC6946874.
In vitro protocol:
1. Wang H, Zhan Y, Peng S, Fan S, Wang W. Targeting ALDH1A1 to induce Necroptosis in Nasopharyngeal Carcinoma. J Cancer. 2022 Oct 24;13(14):3515-3525. doi: 10.7150/jca.77914. PMID: 36484016; PMCID: PMC9723986. 2. Yang SM, Yasgar A, Miller B, Lal-Nag M, Brimacombe K, Hu X, Sun H, Wang A, Xu X, Nguyen K, Oppermann U, Ferrer M, Vasiliou V, Simeonov A, Jadhav A, Maloney DJ. Discovery of NCT-501, a Potent and Selective Theophylline-Based Inhibitor of Aldehyde Dehydrogenase 1A1 (ALDH1A1). J Med Chem. 2015 Aug 13;58(15):5967-78. doi: 10.1021/acs.jmedchem.5b00577. Epub 2015 Jul 24. PMID: 26207746; PMCID: PMC5185321.
In vivo protocol:
1. Liu L, Cai S, Han C, Banerjee A, Wu D, Cui T, Xie G, Zhang J, Zhang X, McLaughlin E, Yin M, Backes FJ, Chakravarti A, Zheng Y, Wang QE. ALDH1A1 Contributes to PARP Inhibitor Resistance via Enhancing DNA Repair in BRCA2-/- Ovarian Cancer Cells. Mol Cancer Ther. 2020 Jan;19(1):199-210. doi: 10.1158/1535-7163.MCT-19-0242. Epub 2019 Sep 18. PMID: 31534014; PMCID: PMC6946874.
1: Yang SM, Yasgar A, Miller B, Lal-Nag M, Brimacombe K, Hu X, Sun H, Wang A, Xu X, Nguyen K, Oppermann U, Ferrer M, Vasiliou V, Simeonov A, Jadhav A, Maloney DJ. Discovery of NCT-501, a Potent and Selective Theophylline-Based Inhibitor of Aldehyde Dehydrogenase 1A1 (ALDH1A1). J Med Chem. 2015 Jul 24. [Epub ahead of print] PubMed PMID: 26207746.

View History

Fenasulam

Fenasulam