| Size | Price | Stock | Qty |
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| 1mg |
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| 5mg |
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| 10mg |
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| 25mg |
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| 50mg |
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| 100mg | |||
| Other Sizes |
| Targets |
IC50: 7 nM (ALDH1A1), >57 μM (hALDH1A2), 22.8 μM (hALDH1A3), 20.1 μM (hALDH2), >57 μM (hALDH3A1) |
|---|---|
| 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].
In vitro, NCT-505 potently inhibits ALDH1A1 with an IC₅₀ of 7 nM. It shows weak inhibition of hALDH1A2 (>57 μM), hALDH1A3 (22.8 μM), hALDH2 (20.1 μM), and hALDH3A1 (>57 μM), indicating high selectivity. The compound has potential anticancer activity. ALDH1A1 inhibition may affect cancer cell proliferation, survival, and chemoresistance. Detailed in vitro data are available in the primary literature. |
| ln Vivo |
In vivo data for NCT-505 are limited in publicly available sources. Based on its potent and selective ALDH1A1 inhibition, the compound is expected to be useful for in vivo studies of ALDH1A1 function in cancer and cancer stem cells. Further studies are needed to fully characterize its in vivo efficacy and pharmacokinetic profile. The compound is a research tool for cancer biology.
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| Enzyme Assay |
In vitro enzyme assays for NCT-505 typically use recombinant ALDH1A1 enzyme and aldehyde substrate (e.g., propionaldehyde or acetaldehyde) with NAD⁺ as cofactor. The compound is dissolved in DMSO and diluted in assay buffer (50 mM sodium pyrophosphate, pH 8.0, 1 mM NAD⁺). Reactions are initiated by adding substrate and incubated at 37°C for 5-15 minutes. NADH production is monitored spectrophotometrically at 340 nm. IC₅₀ values are calculated from dose-response curves. Selectivity is assessed against ALDH1A2, ALDH1A3, ALDH2, and ALDH3A1 using similar assays. Controls include DMSO vehicle and known ALDH inhibitors.
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| Cell Assay |
Cells are harvested, and an equal volume of first compound
(NCT-505 or paclitaxel (Taxol)) at the indicated concentration or
vehicle DMSO (final DMSO concentration is the same in all conditions) is
added to the cell suspension before dispensing. Cells are dispensed
into 384-well, white, TC-treated plates at a density of 3000 cells/well
in a volume of 30 μL of growth media/well using a Multidrop Combi
dispenser. Immediately after dispensing, the second compound (ALDH1A1
inhibitor or paclitaxel) and control solutions (92 nL) are transferred
using a pintool. Plates are covered with a breathable seal and incubated
for 4 days at 37°C, 5% CO2, 85% RH followed by addition of 20 μL of
CellTiter-Glo. After a ∼30 min incubation at rt, samples are analyzed
for luminescence intensity using a ViewLux high-throughput CCD imager
equipped with clear filters. Pinned compounds are tested as 16-point
dilution series, with concentrations ranging from 30.7 μM to 70.1 nM for
ALDH1A1 inhibitors (NCT-505, etc.) or 31.7 μM to 0.034 nM for
paclitaxel, in triplicate. Data are normalized to positive control
bortezomib (1 μM final) and neutral control DMSO.
|
| Animal Protocol |
In vivo, NCT-505 may be administered to rodents via intraperitoneal (IP) or intravenous (IV) injection. The compound is formulated in a suitable vehicle such as DMSO, PEG, or saline-based solutions. For tumor xenograft models, immunodeficient mice bearing ALDH1A1-expressing tumors are dosed at various regimens. Endpoints include tumor volume measurement, survival analysis, and biomarker assessment (ALDH activity, cancer stem cell markers in tumor tissues). Blood and tissue samples are collected for pharmacokinetic and pharmacodynamic analysis. All procedures follow institutional animal care guidelines.
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| ADME/Pharmacokinetics |
NCT-505 (MW 521.61, C₂₇H₂₈FN₅O₃S) is soluble in DMSO. The compound is a potent and selective ALDH1A1 inhibitor with an IC₅₀ of 7 nM. It shows excellent selectivity over other ALDH isoforms. Detailed pharmacokinetic parameters are not extensively reported in publicly available sources. The compound is typically stored at -20°C. Further ADME studies are needed to fully characterize its pharmacokinetic profile.
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| Toxicity/Toxicokinetics |
Toxicology data for NCT-505 are limited in publicly available sources. As an ALDH inhibitor, potential effects on aldehyde metabolism should be considered. The compound is for research use only and not intended for human therapeutic applications. Standard safety pharmacology and toxicology studies would be required for therapeutic development. The compound should be handled with standard laboratory safety precautions.
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| References | |
| Additional Infomation |
NCT-505 is a research-grade chemical probe for studying ALDH1A1 function in cancer biology and cancer stem cell research. Its primary applications include cancer research, stem cell biology, and drug discovery. The compound is not approved for clinical use and has not entered clinical trials. It is commercially available from various chemical suppliers for research purposes only. Its mechanism involves selective inhibition of ALDH1A1, affecting aldehyde metabolism and cancer stem cell properties.
|
| 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);
|
| PubChem CID |
134821685
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| Appearance |
White to off-white solid powder
|
| LogP |
2.6
|
| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
8
|
| 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
|
| SMILES |
S(C)(N1CCN(C(C2=CN=C3C=CC(=CC3=C2N2CCC(C#N)(C3C=CC=CC=3)CC2)F)=O)CC1)(=O)=O
|
| InChi Key |
XMNLWOQHMQRHDV-UHFFFAOYSA-N
|
| 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
|
| 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)
|
| Solubility (In Vitro) |
DMSO : ~100 mg/mL (~191.71 mM)
|
|---|---|
| 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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