10mM in DMSO for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -80°C Ships Dry ice packs + Cold packs 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.
Information
NCT-501 NCT-501 is a potent and selective inhibitor of Aldehyde Dehydrogenase 1A1 (ALDH1A1) with IC50 of 40 nM.
Targets
ALDH1A1 40 nM
In vitro
In Caco-2 cell line, NCT-501 exhibits excellent permeability.
In vivo
In CD1 Mice, NCT-501 is well absorbed and distributed but rapidly metabolized and/or excreted.
| Pubchem Sid | 528766255 |
|---|---|
| Sorrisi canonici | CC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(=O)C4CC4 |
| IUPAC Name | 8-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione |
| InChIKey | FSXIBBYWVGWQJL-UHFFFAOYSA-N |
| 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 |
| Isomeri SMILES | CC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(=O)C4CC4 |
| Peso molecolare | 416.52 |
| Reaxy-Rn | 28421294 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28421294&ln= |
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 |
| Classe | Imidazopyrimidines |
| Subclass | Purines and purine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Xanthines |
| Alternative Parents | 6-oxopurines Alkaloids and derivatives Pyrimidones Aralkylamines N-alkylpiperazines N-substituted imidazoles Cyclopropanecarboxylic acids and derivatives Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Ureas Trialkylamines Amino acids and derivatives Lactams Azacyclic compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - N-alkylpiperazine - Aralkylamine - Cyclopropanecarboxylic acid or derivatives - 1,4-diazinane - N-substituted imidazole - Piperazine - Pyrimidine - Tertiary carboxylic acid amide - Azole - Vinylogous amide - Heteroaromatic compound - Imidazole - Tertiary aliphatic amine - Tertiary amine - Urea - Carboxamide group - Amino acid or derivatives - Lactam - Azacycle - Carboxylic acid derivative - Organic oxide - Organic nitrogen compound - Amine - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Descrizione | This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. |
| External Descriptors | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Peso molecolare | 416.500 g/mol |
|---|---|
| XLogP3 | 0.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 416.254 Da |
| Monoisotopic Mass | 416.254 Da |
| Topological Polar Surface Area | 82.000 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 688.000 |
| 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 |
