| Identification | Back Directory | [Name]
NCT-501 | [CAS]
1802088-50-1 | [Synonyms]
NCT-501
CS-2069
NCT-501 >=98% (HPLC)
1H-Purine-2,6-dione, 8-[[4-(cyclopropylcarbonyl)-1-piperazinyl]methyl]-3,7-dihydro-1,3-dimethyl-7-(3-methylbutyl)- | [Molecular Formula]
C21H32N6O3 | [MDL Number]
MFCD29472261 | [MOL File]
1802088-50-1.mol | [Molecular Weight]
416.52 |
| Chemical Properties | Back Directory | [Boiling point ]
627.3±65.0 °C(Predicted) | [density ]
1.37±0.1 g/cm3(Predicted) | [storage temp. ]
Store at -20°C | [solubility ]
≥20.85 mg/mL in DMSO with gentle warming; insoluble in H2O; ≥11 mg/mL in EtOH | [form ]
solid | [pka]
5.26±0.10(Predicted) | [color ]
White to off-white | [InChIKey]
FSXIBBYWVGWQJL-UHFFFAOYSA-N | [SMILES]
CN1C(N(C)C2=C(N(CCC(C)C)C(CN3CCN(C(C4CC4)=O)CC3)=N2)C1=O)=O |
| Hazard Information | Back Directory | [Description]
NCT-501 is a potent, reversible, theophylline-based inhibitor of ALDH1A1 (IC50 = 40 nM for the human form). It is selective for ALDH1A1 over other ALDH isozymes as well as other dehydrogenases. Pharmacokinetic studies indicate that NCT-501 has high bioavailability when delivered intraperitoneally, with rapid phase I modification in the liver. | [Uses]
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). | [in vivo]
NCT-501 (100 μg/animal; i.t.; every alternate day for 20 days) shows a 78% inhibition in tumor growth in Cal-27 CisR derived xenografts[1]. | Animal Model: | 5-6 weeks old male Hsd: Athymic Nude-Foxn1nu (immuno-deficient-mice bearing Cal-27 CisR cells)[1] | | Dosage: | 100μg/animal | | Administration: | Intra-tumorally (i.t); every alternate day for 20 days | | Result: | Showed a 78% inhibition in tumor growth in Cal-27 CisR derived xenografts. |
| [IC 50]
ALDH1 | [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. |
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