MK-0591 - ≥98% , CAS No.136668-42-3

CAS: 136668-42-3 Cat. No.: M125295 Formule: C₃₄H₃₅ClN₂O₃S Poids moléculaire: 587.17

QUALITÉ & PURETÉ ≥98%

Synonyms

SB19076 | MK 0591 | 3-(tert-Butylthio)-1-(p-chlorobenzyl)-alpha,alpha-dimethyl-5-(2-quinolylmethoxy)indole-2-propionic acid | 3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid | Quiflapon free

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Spécifications

Synonymes

SB19076 | MK 0591 | 3-(tert-Butylthio)-1-(p-chlorobenzyl)-alpha,alpha-dimethyl-5-(2-quinolylmethoxy)indole-2-propionic acid | 3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid | Quiflapon free

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

MK-0591 is a selective and specific 5-Lipoxygenase-activating protein (FLAP) inhibitor. MK-0591 is a synthetic compound which specifically inhibits the activity of 5-Lox and is currently under development for the treatment of asthma. Rese

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.

Pureté

≥98%

Noms et identifiants

Pubchem Sid

504753728

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504753728

Sourires canoniques

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

IUPAC Name

3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid

InChIKey

NZOONKHCNQFYCI-UHFFFAOYSA-N

INCHI

1S/C34H35ClN2O3S/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)

Isomères SMILES

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

Poids moléculaire

587.17

Reaxy-Rn

6835389

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6835389&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 Alkyl aryl ethers Alkylarylthioethers Chlorobenzenes Substituted pyrroles Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - N-alkylindole - Indole or derivatives - Indole - Aryl thioether - Alkyl aryl ether - Alkylarylthioether - Halobenzene - Chlorobenzene - Benzenoid - Aryl halide - Aryl chloride - Pyridine - Substituted pyrrole - Monocyclic benzene moiety - Pyrrole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Azacycle - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Description: 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

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CYP2D6 Tclin Cytochrome P450 2D6 (1 Activities)

Discover Target: CYP2D6

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

CYP3A4 Tclin Cytochrome P450 3A4 (1 Activities)

Discover Target: CYP3A4

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

CYP2C9 Tchem Cytochrome P450 2C9 (2 Activities)

Discover Target: CYP2C9

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

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 (7 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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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Homo sapiens (32628 Activities)

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

ALOX5 Tclin 5-lipoxygenase/FLAP (82 Activities)

Discover Target: ALOX5

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

Cibles associées (non humaines)

Hdac6 Histone deacetylase 6 (222 Activities)

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Ovis aries (854 Activities)

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Canis familiaris (36305 Activities)

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Rattus norvegicus (775804 Activities)

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Monkey (844 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Blood (6 Activities)

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Whole blood (71 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO
• Poids moléculaire: 587.200 g/mol
• XLogP3: 8.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 586.206 Da
• Monoisotopic Mass: 586.206 Da
• Topological Polar Surface Area: 89.700 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 873.000
• 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?

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. Freezer storage is required to maintain the specified shelf life.

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 136668-42-3, the molecular formula is C34H35ClN2O3S, and the molecular weight is 587.17 g/mol. InChIKey NZOONKHCNQFYCI-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.