NCT-501 - ≥98% , CAS No.1802088-50-1

CAS: 1802088-50-1 Cat. No.: N413881 Formule: C₂₁H₃₂N₆O₃ Poids moléculaire: 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

Vue d’ensemble

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

Synonymes

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

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488202561

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488202561

Sourires canoniques

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

Isomères SMILES

CC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(=O)C4CC4

Poids moléculaire

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
• Description: 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

Cibles associées (humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: 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
• Poids moléculaire: 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