A37 - ≥97%(HPLC) , CAS No.896795-60-1

CAS: 896795-60-1 Cat. No.: A288133 Formule: C₂₁H₂₅N₃O₃S₂ Poids moléculaire: 431.57

GRADE & PURITY ≥97%(HPLC)

Synonyms

CM037 | 2-[[3,4-Dihydro-4-oxo-3-[3-(1-pyrrolidinyl)propyl][1]benzothieno[3,2-d]pyrimidin-2-yl]thio]-acetic acid ethyl ester | Ethyl 2-((4-oxo-3-(3-(pyrrolidin-1-yl)propyl)-3,4-dihydrobenzo[4,5]thieno[3,2-d]pyrimidin-2-yl)thio)acetate

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

CM037 | 2-[[3,4-Dihydro-4-oxo-3-[3-(1-pyrrolidinyl)propyl][1]benzothieno[3,2-d]pyrimidin-2-yl]thio]-acetic acid ethyl ester | Ethyl 2-((4-oxo-3-(3-(pyrrolidin-1-yl)propyl)-3,4-dihydrobenzo[4,5]thieno[3,2-d]pyrimidin-2-yl)thio)acetate

Spécifications et pureté

≥97%(HPLC)

Mécanismes biochimiques et physiologiques

ALDH1A1 inhibitor (IC50= 4.6μM; Ki= 300 nM). Exhibits selectivity for ALDH1A1 over eight other ALDH isoforms. Disrupts spheroid formation and reduces cell viability of ovarian cancer cellsin vitro.

Conditions de stockage de stockage

Store at -20°C,Argon charged

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

≥97%(HPLC)

Noms et identifiants

Pubchem Sid

504763197

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763197

Sourires canoniques

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

Isomères SMILES

CCOC(=O)CSC1=NC2=C(C(=O)N1CCCN3CCCC3)SC4=CC=CC=C42

Poids moléculaire

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
    • Classe Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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

Cibles associées (humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO: 10 mg/mL, clear
• Poids moléculaire: 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

Foire aux questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥97% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 896795-60-1, the molecular formula is C21H25N3O3S2, and the molecular weight is 431.57 g/mol. InChIKey SKDRHRAYBYQVNU-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.