Dicoumarol - Moligand™, 10mM in DMSO , Inhibitor of vitamin K epoxide reductase complex subunit 1, CAS No.66-76-2, Inhibitor of vitamin K epoxide reductase complex subunit 1

CAS: 66-76-2 Cat. No.: D425364 Fórmula: C₁₉H₁₂O₆ Peso molecular: 336.3 Número CE: 200-632-9

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

dicumarol|dicoumarol|66-76-2|Bishydroxycoumarin|dicoumarin|melitoxin|bis-hydroxycoumarin|Antitrombosin|Baracoumin|Dicoumal|Dicuman|Dicumarine|Dicumol|Acadyl|Acavyl|Dufalone|Temparin|Trombosan|Kumoran|Cumid|Cuma|Dicumaol R|Dicoumarolum|3,3'-Methylenebis(4-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

Prototype of the 4-hydroxycoumarin class of anticoagulants, which act as vitamin K antagonists, preventing formation of prothrombin. There are many reports that dicumarol also inhibits NADPH:quinone oxidoreductase (NQO(1)). In one, it inhibited NQO(1) in a pancreatic cancer cell line, causing increased formation of superoxide and inhibiting cell growth.

Specifications

Sinónimos

dicumarol | dicoumarol | 66-76-2 | Bishydroxycoumarin | dicoumarin | melitoxin | bis-hydroxycoumarin | Antitrombosin | Baracoumin | Dicoumal | Dicuman | Dicumarine | Dicumol | Acadyl | Acavyl | Dufalone | Temparin | Trombosan | Kumoran | Cumid | Cuma | Dicumaol R | Dicoumarolum | 3,3'-Methylenebis(4-

Especificações e pureza

Moligand™, 10mM in DMSO

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

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

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

Inhibitor of vitamin K epoxide reductase complex subunit 1

Nomes e identificadores

Pubchem Sid

528770529

Sorrisos canónicos

C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O

IUPAC Name

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one

InChIKey

DOBMPNYZJYQDGZ-UHFFFAOYSA-N

INCHI

1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2

SMILES isoméricas

C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O

Número UN

3077

Grupo de embalagem

III

Peso molecular

336.3

Reaxy-Rn

335444

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=335444&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Benzenoids Vinylogous acids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-hydroxycoumarin - Benzopyran - 1-benzopyran - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous acid - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton.
• External Descriptors: coumarins

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)

GPR35 Tchem G-protein coupled receptor 35 (1 Activities)

Discover Target: GPR35

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

CYP2C9 Tchem Cytochrome P450 2C9 (3 Activities)

Discover Target: CYP2C9

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

NQO1 Tchem NAD(P)H dehydrogenase [quinone] 1 (6 Activities)

Discover Target: NQO1

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

Propriedades químicas e físicas

• Peso molecular: 336.300 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 336.063 Da
• Monoisotopic Mass: 336.063 Da
• Topological Polar Surface Area: 93.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 605.000
• 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