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NCT-505 (NCT 505; NCT505) is a novel and potent aldehyde dehydrogenase 1A1 (ALDH1A1) inhibitor with potential anticancer activity. Overexpression of certain ALDHs (e.g., ALDH1A1) is an important biomarker in cancers and cancer stem cells (CSCs). NCT-505 inhibited the formation of 3D spheroid cultures of OV-90 cancer cells, and potentiated the cytotoxicity of paclitaxel in SKOV-3-TR, a paclitaxel resistant ovarian cancer cell line.
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| ln Vitro |
Compound 86, also known as NCT-505, exhibits robust and selective activity against aldehyde dehydrogenase (ALDH1A1), with an IC50 of 7 nM. It also exhibits modest inhibition against hALDH1A2, hALDH1A3, hALDH2, and hALDH3A1 (IC50s, >57, 22.8, 20.1, >57 μM). NCT-505 does not appear to have any discernible inhibitory effects on type-4 hydroxysteroid dehydrogenase (HSD17β4) and 5-hydroxyprostaglandin dehydrogenase (HPGD) (IC50, >57 μM). Furthermore, NCT-505 exhibits strong cellular activities that lower OV-90 cell viability at an EC50 of 2.10-3.92 μM. Moreover, NCT-505 is cytotoxic to SKOV-3-TR cells, as demonstrated by IC50 values in the titration assay of 1, 3, 10, 20, and 30 μM, respectively[1].
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| Cell Assay |
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| References |
| Molecular Formula |
C27H28FN5O3S
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| Molecular Weight |
521.606328010559
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| Exact Mass |
521.189
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| CAS # |
2231079-74-4
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| Related CAS # |
2231079-74-4;2231079-75-5 (TFA);
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| PubChem CID |
134821685
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| Appearance |
White to off-white solid powder
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| LogP |
2.6
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
8
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
37
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| Complexity |
972
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| Defined Atom Stereocenter Count |
0
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| SMILES |
S(C)(N1CCN(C(C2=CN=C3C=CC(=CC3=C2N2CCC(C#N)(C3C=CC=CC=3)CC2)F)=O)CC1)(=O)=O
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| InChi Key |
XMNLWOQHMQRHDV-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C27H28FN5O3S/c1-37(35,36)33-15-13-32(14-16-33)26(34)23-18-30-24-8-7-21(28)17-22(24)25(23)31-11-9-27(19-29,10-12-31)20-5-3-2-4-6-20/h2-8,17-18H,9-16H2,1H3
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| Chemical Name |
1-(6-Fluoro-3-(4-(methylsulfonyl)piperazine-1-carbonyl)-quinolin-4-yl)-4-phenylpiperidine-4-carbonitrile
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| Synonyms |
NCT 505 NCT-505NCT505
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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 |
| 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) |
DMSO : ~100 mg/mL (~191.71 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.79 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% 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 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (4.79 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 25.0 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 | 1.9171 mL | 9.5857 mL | 19.1714 mL | |
| 5 mM | 0.3834 mL | 1.9171 mL | 3.8343 mL | |
| 10 mM | 0.1917 mL | 0.9586 mL | 1.9171 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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