MK-591 sodium - ≥98% , CAS No.147030-01-1

CAS: 147030-01-1 Cat. No.: M125732 Fórmula: C₃₄H₃₄ClN₂NaO₃S Peso molecular: 609.15

GRADE & PURITY ≥98%

Synonyms

321US0I5R6 | sodium 3-[1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)-3-tert-butylsulfanyl-indol-2-yl]-2,2-dimethyl-propanoate | MK-591 (sodium) | UNII-321US0I5R6 | Sodium 3-(tert-butylthio)-1-(p-chlorobenzyl)-alpha,alpha-dimethyl-5-(2-quinolylmethox

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

321US0I5R6 | sodium 3-[1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)-3-tert-butylsulfanyl-indol-2-yl]-2,2-dimethyl-propanoate | MK-591 (sodium) | UNII-321US0I5R6 | Sodium 3-(tert-butylthio)-1-(p-chlorobenzyl)-alpha,alpha-dimethyl-5-(2-quinolylmethox

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

MK591 is a selective and specific 5-Lipoxygenase-activating protein (FLAP) inhibitor. MK591 is a synthetic compound which specifically inhibits the activity of 5-Lox and is currently under development for the treatment of asthma. Research

Condições de armazenamento de armazenamento

Store at -20°C,Argon charged

Enviado em

Ice chest + Ice pads

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

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

CC(C)(C)SC1=C(N(C2=C1C=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)CC5=CC=C(C=C5)Cl)CC(C)(C)C(=O)[O-].[Na+]

IUPAC Name

sodium;3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate

InChIKey

YPURUCMVRRNPHJ-UHFFFAOYSA-M

INCHI

1S/C34H35ClN2O3S.Na/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39;/h6-18H,19-21H2,1-5H3,(H,38,39);/q;+1/p-1

SMILES isoméricas

CC(C)(C)SC1=C(N(C2=C1C=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)CC5=CC=C(C=C5)Cl)CC(C)(C)C(=O)[O-].[Na+]

CAS alternativo

136668-42-3(free base)

Peso molecular

609.15

Reaxy-Rn

8381289

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8381289&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: N-alkylindoles Indoles Phenol ethers Alkyl aryl ethers Alkylarylthioethers Chlorobenzenes Substituted pyrroles Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Carboxylic acid salts Sulfenyl compounds Azacyclic compounds Carboxylic acids Organic metal halides Monocarboxylic acids and derivatives Organochlorides Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Organonitrogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - N-alkylindole - Indole or derivatives - Indole - Phenol ether - Aryl thioether - Chlorobenzene - Halobenzene - Alkylarylthioether - Alkyl aryl ether - Aryl chloride - Substituted pyrrole - Benzenoid - Pyridine - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Carboxylic acid salt - Organic metal halide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Ether - Organic alkali metal salt - Monocarboxylic acid or derivatives - Sulfenyl compound - Thioether - Organic salt - Organic sodium salt - Carbonyl group - Organic oxide - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic zwitterion - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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)

ALOX5 Tclin Arachidonate 5-lipoxygenase (1 Activities)

Discover Target: ALOX5

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

ALOX5AP Tchem Arachidonate 5-lipoxygenase-activating protein (9 Activities)

Discover Target: ALOX5AP

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

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

Discover Target: ALOX5

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

ALOX5AP Tchem 5-lipoxygenase activating protein (3184 Activities)

Discover Target: ALOX5AP

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

Homo sapiens (32628 Activities)

Explore this target

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

Alvos associados (não humanos)

Rattus norvegicus (775804 Activities)

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

RBL-1 (51 Activities)

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO
• Sensibilidade: Moisture sensitive
• Peso molecular: 609.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 608.188 Da
• Monoisotopic Mass: 608.188 Da
• Topological Polar Surface Area: 92.500 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 879.000
• 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: 2

XLogP3

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). 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 147030-01-1, the molecular formula is C34H34ClN2NaO3S, and the molecular weight is 609.15 g/mol. InChIKey YPURUCMVRRNPHJ-UHFFFAOYSA-M.

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.