≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
NCT-505 is a potent and selective aldehyde dehydrogenase (ALDH1A1) inhibitor, with an IC 50 of 7 nM, and weakly inhibits hALDH1A2, hALDH1A3, hALDH2, hALDH3A1 ( IC 50 s, >57, 22.8, 20.1, >57 μM).
In Vitro
NCT-505 (Compound 86) is a potent and selective aldehyde dehydrogenase (ALDH1A1) inhibitor, with an IC 50 of 7 nM, and weakly inhibits hALDH1A2, hALDH1A3, hALDH2, hALDH3A1 (IC 50 s, >57, 22.8, 20.1, >57 μM). NCT-505 has no obvious inhibitory effec on 5-hydroxyprostaglandin dehydrogenase (HPGD) and type-4 hydroxysteroid dehydrogenase (HSD17β4) (IC 50 , >57 μM). Moreover, NCT-505 shows potent cellular activities, reducing the viability of OV-90 cells with an EC 50 of 2.10-3.92 μM. NCT-505 is also cytotoxic to SKOV-3-TR cells, with IC 50 s of 1, 3, 10, 20, 30 μM, respectively, in the titration assay. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Form:Solid
IC50& Target:IC50: 7 nM (ALDH1A1), >57 μM (hALDH1A2), 22.8 μM (hALDH1A3), 20.1 μM (hALDH2), >57 μM (hALDH3A1)
| Sonrisas canónicas | CS(=O)(=O)N1CCN(CC1)C(=O)C2=CN=C3C=CC(=CC3=C2N4CCC(CC4)(C#N)C5=CC=CC=C5)F |
|---|---|
| IUPAC Name | 1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile |
| InChIKey | XMNLWOQHMQRHDV-UHFFFAOYSA-N |
| 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 |
| Isómeros SMILES | CS(=O)(=O)N1CCN(CC1)C(=O)C2=CN=C3C=CC(=CC3=C2N4CCC(CC4)(C#N)C5=CC=CC=C5)F |
| PubChem CID | 134821685 |
| Peso molecular | 521.61 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Quinolines and derivatives |
| Subclass | Quinoline carboxamides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Quinoline-3-carboxamides |
| Alternative Parents | Phenylpiperidines Haloquinolines 4-aminoquinolines Pyridinecarboxylic acids and derivatives Dialkylarylamines Aralkylamines Aminopyridines and derivatives Piperazines Organosulfonamides Organic sulfonamides Benzene and substituted derivatives Aryl fluorides Vinylogous amides Tertiary carboxylic acid amides Sulfonyls Heteroaromatic compounds Amino acids and derivatives Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Quinoline-3-carboxamide - Phenylpiperidine - 4-aminoquinoline - Haloquinoline - Aminoquinoline - Pyridine carboxylic acid or derivatives - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aralkylamine - Aminopyridine - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid amide - Pyridine - Piperidine - Piperazine - 1,4-diazinane - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary amine - Carboxamide group - Amino acid or derivatives - Azacycle - Nitrile - Carbonitrile - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as quinoline-3-carboxamides. These are quinolines in which the quinoline ring system is substituted by one carboxamide group at the 3-position. |
| External Descriptors | Not available |
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| Solubilidad | DMSO : 100 mg/mL (191.71 mM; Need ultrasonic) |
|---|---|
| Peso molecular | 521.600 g/mol |
| XLogP3 | 2.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 4 |
| Exact Mass | 521.19 Da |
| Monoisotopic Mass | 521.19 Da |
| Topological Polar Surface Area | 106.000 Ų |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Complexity | 972.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
