A37 - ≥97%(HPLC) , CAS No.896795-60-1

CAS: 896795-60-1 Cat. No.: A288133 Peso molecular: 431.57

GRADE & PURITY ≥97%(HPLC)

Synonyms

CM037 | 2-[[3,4-Dihydro-4-oxo-3-[3-(1-pyrrolidinyl)propyl][1]benzothieno[3,2-d]pirimidin-2-il]tio]-éster etílico del ácido acético | 2-((4-oxo-3-(3-(pirrolidin-1-il)propil)-3,4-dihidrobenzo[4,5]tieno[3,2-d]pirimidin-2-il)tio)acetato de etilo

Storage

Almacenar a -20°C,cargado con argón

Shipped In

Hielera + almohadillas de hielo

Specifications

Sinónimos

CM037 | 2-[[3, 4-Dihydro-4-oxo-3-[3-(1-pyrrolidinyl)propyl][1]benzothieno[3, 2-d]pirimidin-2-il]tio]-éster etílico del ácido acético | 2-((4-oxo-3-(3-(pirrolidin-1-il)propil)-3, 4-dihidrobenzo[4, 5]tieno[3, 2-d]pirimidin-2-il)tio)acetato de etilo

Especificaciones y pureza

≥97%(HPLC)

Mecanismos bioquímicos y fisiológicos

Inhibidor de ALDH1A1 (IC50= 4, 6μM; Ki= 300 nM). Muestra selectividad por ALDH1A1 frente a otras ocho isoformas de ALDH. Interrumpe la formación de esferoides y reduce la viabilidad celular de las células de cáncer de ovario in vitro.

Condiciones de almacenamiento de almacenamiento

Almacenar a -20°C, cargado con argón

Enviado en

Hielera + almohadillas de hielo

Tipo de acción

INHIBITOR

Pureza

≥97%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504763197
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763197
• Sonrisas canónicas: CCOC(=O)CSC1=NC2=C(C(=O)N1CCCN3CCCC3)SC4=CC=CC=C42
• IUPAC Name: ethyl 2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate
• InChIKey: SKDRHRAYBYQVNU-UHFFFAOYSA-N
• INCHI: 1S/C21H25N3O3S2/c1-2-27-17(25)14-28-21-22-18-15-8-3-4-9-16(15)29-19(18)20(26)24(21)13-7-12-23-10-5-6-11-23/h3-4,8-9H,2,5-7,10-14H2,1H3
• Isómeros SMILES: CCOC(=O)CSC1=NC2=C(C(=O)N1CCCN3CCCC3)SC4=CC=CC=C42
• Peso molecular: 431.57
• Reaxy-Rn: 28215302
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28215302&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: 1-benzothiophenes Pyrimidones Alkylarylthioethers N-alkylpyrrolidines Benzenoids Thiophenes Heteroaromatic compounds Trialkylamines Lactams Carboxylic acid esters Amino acids and derivatives Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Benzothiophene - 1-benzothiophene - Aryl thioether - Pyrimidone - Alkylarylthioether - Pyrimidine - Benzenoid - N-alkylpyrrolidine - Heteroaromatic compound - Thiophene - Pyrrolidine - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Lactam - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Sulfenyl compound - Thioether - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Objetivos asociados (humanos)

ALDH1A1 Tchem Retinal dehydrogenase 1 (2 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

ALDH1A3 Tchem Aldehyde dehydrogenase 1A3 (336 Activities)

Discover Target: ALDH1A3

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO: 10 mg/mL, clear
• Peso molecular: 431.600 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 431.134 Da
• Monoisotopic Mass: 431.134 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 639.000
• 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