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Purity: ≥98%
NCT-501 (NCT501; NCT 501), a theophylline-based compound, is a novel, highly potent and selective inhibitor of Aldehyde Dehydrogenase 1A1 (ALDH1A1) with potential anticancer activity. It inhibits ALDH1A1 with an IC50 of 40 nM, exhibitshigher selectivity over other ALDH isoforms such as hALDH1B1, hALDH3A1, and hALDH2 (IC50 >57 μM).
| ln Vitro |
At a dose of 20 nM, NCT-501 demonstrated a 16% reduction in Cal-27 CisR cell lines; however, the difference was not statistically significant [1].
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| ln Vivo |
In xenografts produced from Cal-27 CisR, NCT-501 (100 μg/animal; it; every alternate day for 20 days) showed 78% suppression of tumor growth [1].
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| Animal Protocol |
Animal/Disease Models: 5-6 weeks old male Hsd: Athymic Nude-Foxn1nu (immuno-deficient-mice bearing Cal-27 CisR cells)[1]
Doses: 100µg/animal Route of Administration: Intra-tumorally (it); every alternate day for 20 days Experimental Results: demonstrated a 78% inhibition in tumor growth in Cal-27 CisR derived xenografts. |
| References |
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| Molecular Formula |
C21H32N6O3
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|---|---|---|
| Molecular Weight |
416.52
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| Exact Mass |
416.253
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| Elemental Analysis |
C, 60.56; H, 7.74; N, 20.18; O, 11.52
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| CAS # |
1802088-50-1
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| Related CAS # |
NCT-501 hydrochloride;2080306-22-3
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| PubChem CID |
92044412
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| Appearance |
White to off-white solid powder
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| Density |
1.4±0.1 g/cm3
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| Boiling Point |
627.3±65.0 °C at 760 mmHg
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| Flash Point |
333.2±34.3 °C
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| Vapour Pressure |
0.0±1.8 mmHg at 25°C
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| Index of Refraction |
1.673
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| LogP |
1.25
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
6
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| Heavy Atom Count |
30
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| Complexity |
688
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=C(C1([H])C([H])([H])C1([H])[H])N1C([H])([H])C([H])([H])N(C([H])([H])C2=NC3=C(C(N(C([H])([H])[H])C(N3C([H])([H])[H])=O)=O)N2C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]
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| InChi Key |
FSXIBBYWVGWQJL-UHFFFAOYSA-N
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| 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
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| Chemical Name |
8-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
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| Synonyms |
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
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| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1.25 mg/mL (3.00 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 12.5 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 2: ≥ 1.25 mg/mL (3.00 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 12.5 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.4008 mL | 12.0042 mL | 24.0085 mL | |
| 5 mM | 0.4802 mL | 2.4008 mL | 4.8017 mL | |
| 10 mM | 0.2401 mL | 1.2004 mL | 2.4008 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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