NCT-501 - ≥98% , CAS No.1802088-50-1

CAS: 1802088-50-1 Cat. No.: N413881 Fórmula: C₂₁H₃₂N₆O₃ Peso molecular: 416.52

GRADE & PURITY ≥98%

Synonyms

8-((4-(Cyclopropanecarbonyl)piperazin-1-yl)-methyl)-7-isopentyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione | 8-[[4-(Cyclopropylcarbonyl)-1-piperazinyl]methyl]-3,7-dihydro-1,3-dimethyl-7-(3-methylbutyl)-1H-purine-2,6-dione

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

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.

Specifications

Sinónimos

8-((4-(Cyclopropanecarbonyl)piperazin-1-yl)-methyl)-7-isopentyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione | 8-[[4-(Cyclopropylcarbonyl)-1-piperazinyl]methyl]-3,7-dihydro-1,3-dimethyl-7-(3-methylbutyl)-1H-purine-2,6-dione

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

NCT-501 is a potent and selective inhibitor of Aldehyde Dehydrogenase 1A1 (ALDH1A1) with IC50 of 40 nM.NCT-501 is a potent and selective inhibitor of Aldehyde dehydrogenase ALDH1A1, a dehydrogenase that has been found to be elevated in certain cancers and

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 488202561
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202561
• Sorrisos canónicos: 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
• SMILES isoméricas: CC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(=O)C4CC4
• Peso molecular: 416.52
• Reaxy-Rn: 28421294
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28421294&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Imidazopyrimidines
      • Subclass Purines and purine derivatives

• 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
• Descrição: 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Alvos associados (humanos)

ALDH1A1 Tchem Retinal dehydrogenase 1 (1 Activities)

Discover Target: ALDH1A1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 32 mg/mL warmed with 50ºC Water: bath (76.82 mM); Ethanol: 25 mg/mL (60.02 mM); Water: Insoluble
• Peso molecular: 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