Verlukast - Moligand™, ≥98% , Antagonist of CysLT 1 receptor;Inhibitor of OATP2B1, CAS No.120443-16-5, Antagonist of CysLT 1 receptor;Inhibitor of OATP2B1

CAS: 120443-16-5 Cat. No.: V127296 分子式: C₂₆H₂₇ClN₂O₃S₂ 分子量: 515.09

グレード＆純度 Moligand™, ≥98%

Synonyms

3-(((.ALPHA.R)-M-((E)-2-(7-CHLORO-2-QUINOLYL)VINYL)-.ALPHA.-((2-(DIMETHYLCARBAMOYL)ETHYL)THIO)BENZYL)THIO)PROPIONIC ACID|3-[{3-[2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-(2-dimethylcarbamoyl-ethylsulfanyl)-methylsulfanyl]-propionic acid|Fenspiride hydrochloride (USAN)|VERLUKAST [INN]|Ellsyl (TN)|3-(((alphaR)-m-((E)-2-(7-Chloro-2-quinolyl)vinyl)-alpha-((2-(dimethylcarbamoyl)ethyl)thio)benzyl)thio)propionic acid|Ashitetra; Duxamintic|Propanoic acid, 3-(((3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)((3-(dimethylamino)-3-oxopropyl)thio)methyl)thio)-, (R-(E))-|MK 0679|Propanoicacid,3-[[(R)-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl][[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]-|Verlukast (USAN/INN)|VERLUKAST [USAN]|L-668019|Propanoic acid, 3-[[(R)-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl][[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]-|3-[[(R)-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl][[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]-propanoic Acid|Verlukastum [INN-Latin]|VERLUKAST|MK679|MK-679|L 668019|L-668,019|L 668,019|(R,E)-3-(((3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)((3-(dimethylamino)-3-oxopropyl)thio)methyl)thio)propanoic acid|MK-0679|3-[(R)-{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-(2-dimethylcarbamoyl-ethylsulfanyl)-methylsulfanyl]-propionic acid|MK 679|Verlukast [USAN:INN]

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Product Application:

A receptor antagonist for the treatment of respiratory diseases.

仕様

同義語

3-(((.ALPHA.R)-M-((E)-2-(7-CHLORO-2-QUINOLYL)VINYL)-.ALPHA.-((2-(DIMETHYLCARBAMOYL)ETHYL)THIO)BENZYL)THIO)PROPIONIC ACID | 3-[{3-[2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-(2-dimethylcarbamoyl-ethylsulfanyl)-methylsulfanyl]-propionic acid | Fenspiride hydrochloride (USAN) | VERLUKAST [INN] | Ellsyl (TN) | 3-(((alphaR)-m-((E)-2-(7-Chloro-2 もっと見る

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

Verlukast(MK-679; L 668019) is a receptor antagonist for the treatment of respiratory diseases.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

ANTAGONIST, INHIBITOR

作用メカニズム

Antagonist of CysLT 1 receptor;Inhibitor of OATP2B1

純度

≥98%

名前と識別子

パブケム・シド

504764271

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504764271

カノニカル・スマイル

CN(C)C(=O)CCSC(C1=CC=CC(=C1)C=CC2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)O

IUPAC Name

3-[(R)-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid

InChIKey

AXUZQJFHDNNPFG-LHAVAQOQSA-N

INCHI

1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+/t26-/m1/s1

異性体SMILES

CN(C)C(=O)CCS[C@@H](C1=CC=CC(=C1)/C=C/C2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)O

分子量

515.09

Reaxy-Rn

24674053

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24674053&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Quinolines and derivatives
      • Subclass Haloquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Quinolines and derivatives
• Subclass: Haloquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Chloroquinolines
• Alternative Parents: Styrenes Aryl chlorides Pyridines and derivatives Tertiary carboxylic acid amides Dithioacetals Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Carboxylic acids Dialkylthioethers Monocarboxylic acids and derivatives Organonitrogen compounds Organochlorides Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - Styrene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Thioacetal - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Dialkylthioether - Sulfenyl compound - Thioether - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as chloroquinolines. These are compounds containing a quinoline moiety, which carries one or more chlorine atoms.
• 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

関連ターゲット（人間）

SLCO2B1 Tchem Solute carrier organic anion transporter family member 2B1 (1 Activities)

Discover Target: SLCO2B1

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

CYSLTR1 Tclin Cysteinyl leukotriene receptor 1 (3 Activities)

Discover Target: CYSLTR1

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

CYSLTR1 Tclin Cysteinyl leukotriene receptor 1 (2118 Activities)

Discover Target: CYSLTR1

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

関連ターゲット（非人間）

Abcc1 Multidrug resistance-associated protein 1 (42 Activities)

Discover Target: Abcc1

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

Cavia porcellus (23802 Activities)

Explore this target

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

Mus musculus (284745 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO (Slightly), Methanol (Slightly, Heated, Sonicated), THF (Slightly, Sonicate)
• 融点（°C）: 57-62°C
• 分子量: 515.100 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 514.115 Da
• Monoisotopic Mass: 514.115 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 693.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1