MK 571 sodium salt (L 660711 sodium salt) - Moligand™, 10mM in DMSO , Antagonist of CysLT 1 receptor, CAS No.115104-28-4, Antagonist of CysLT 1 receptor

CAS: 115104-28-4 Cat. No.: M420726 Peso molecular: 515.09

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

3-[{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-(2-diethylcarbamoyl-ethylsulfanyl)-methylsulfanyl]-propionic acid | Propanoic acid, 3-(((3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)((3-(dimethylamino)-3-oxopropyl)thio)methyl)thio)-, (E)- | 5-(3-(2-(7-

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Specifications

Sinónimos

3-[{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-(2-diethylcarbamoyl-ethylsulfanyl)-methylsulfanyl]-propionic acid | Propanoic acid, 3-(((3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)((3-(dimethylamino)-3-oxopropyl)thio)methyl)thio)-, (E)- | 5-(3-(2-(7-

Especificaciones y pureza

Moligand™, 10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Potent, selective and competitive CysLT 1 receptor antagonist (IC 50 = 1.5 nM, LTD 4 ). Potent MRP1 inhibitor. Shows anti-ischemic, anti-inflammatory and antinociceptive effects in vivo. Orally active.

Condiciones de almacenamiento de almacenamiento

Protected from light, Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of CysLT 1 receptor

Nombres e identificadores

• Sonrisas canónicas: 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-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
• InChIKey: AXUZQJFHDNNPFG-UXBLZVDNSA-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+
• Isómeros SMILES: CN(C)C(=O)CCSC(C1=CC=CC(=C1)/C=C/C2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)O
• CAS alternativo: 115104-28-4
• Términos de entrada MeSH: (3-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)((3-dimethylamino-3-oxopropyl)thio)methyl)thiopropanoic acid;L 660,711;L 660711;L-660711;MK 0571;MK 0679;MK 571;MK-0571;MK-0679;MK-571;MK-679;MK571 cpd;verlukast;verlukast, (R-(E))-isomer
• Peso molecular: 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
    • Clase Quinolines and derivatives
      • Subclass Haloquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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 Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - Styrene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Thioacetal - Carboxamide group - Dialkylthioether - Azacycle - Sulfenyl compound - Thioether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organopnictogen compound - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: 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: quinolines

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

Objetivos asociados (humanos)

CYSLTR1 Tclin Cysteinyl leukotriene receptor 1 (1 Activities)

Discover Target: CYSLTR1

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

ABCC1 Tchem Multidrug resistance-associated protein 1 (4 Activities)

Discover Target: ABCC1

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

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

Homo sapiens (32628 Activities)

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

HL-60 (67320 Activities)

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

HEK293 (82097 Activities)

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

ABCG2 Tchem ATP-binding cassette sub-family G member 2 (4927 Activities)

Discover Target: ABCG2

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

ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

Discover Target: ABCC2

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

ABCB11 Tchem Bile salt export pump (2311 Activities)

Discover Target: ABCB11

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

ABCC3 Tbio Canalicular multispecific organic anion transporter 2 (718 Activities)

Discover Target: ABCC3

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

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

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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

SLCO2B1 Tchem Solute carrier organic anion transporter family member 2B1 (580 Activities)

Discover Target: SLCO2B1

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

ABCC4 Tchem Multidrug resistance-associated protein 4 (785 Activities)

Discover Target: ABCC4

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

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

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

ABCC5 Tchem Multidrug resistance-associated protein 5 (50 Activities)

Discover Target: ABCC5

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

ABCC6 Tbio Multidrug resistance-associated protein 6 (18 Activities)

Discover Target: ABCC6

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

MRP3 Multidrug resistance associated protein (78 Activities)

Discover Target: MRP3

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

ABCC11 Tbio ATP-binding cassette sub-family C member 11 (24 Activities)

Discover Target: ABCC11

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

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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

Objetivos asociados (no humanos)

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

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Plasmodium falciparum (966862 Activities)

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

Cavia porcellus (23802 Activities)

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

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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

Monkey (844 Activities)

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

L929 (3802 Activities)

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

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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

Luciferin 4-monooxygenase (66902 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: light sensitive
• Peso molecular: 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: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Referencias

1. Renjie Xu, Hongdan Zhu, Lingmin Hu, Beimeng Yu, Xiaohua Zhan, Yichu Yuan, Ping Zhou.  (2020)  Characterization of the intestinal absorption of morroniside from Cornus officinalis Sieb. et Zucc via a Caco-2 cell monolayer model.  PLoS One,  15  (5): (e0227844).  [PMID:32470043] [10.1371/journal.pone.0227844]

2. Renjie Xu, Yichu Yuan, Jia Qi, Jia Zhou, Xiaowen Guo, Jian Zhang, Ruanjuan Zhan.  (2018)  Elucidation of the Intestinal Absorption Mechanism of Loganin in the Human Intestinal Caco-2 Cell Model.  Evidence-based Complementary and Alternative Medicine,      [PMID:30671130] [10.1155/2018/8340563]

3. Min Zhang, Ying Peng, Mengyue Wang, Beibei Gao, Lijuan Zhao, Xiaobo Li.  (2018)  The influence of compatibility of Si-Ni decoction with metabolism in intestinal bacteria on transports of toxic diterpenoid alkaloids from processed aconite root across Caco-2 monolayers.  JOURNAL OF ETHNOPHARMACOLOGY,      [PMID:30223050] [10.1016/j.jep.2018.09.022]

4. Xu Renjie, Peng Ying, Wang Mengyue, Li Xiaobo.  (2018)  Intestinal Absorption of Isoalantolactone and Alantolactone, Two Sesquiterpene Lactones from Radix Inulae, Using Caco-2 Cells.  EUROPEAN JOURNAL OF DRUG METABOLISM AND PHARMACOKINETICS,  44  (2): (295-303).  [PMID:30209793] [10.1007/s13318-018-0510-x]

5. Yanghui Chen, Yuan Li, Junliang Luo, Zixin Li, Yu Huang, Jia Cai, Dongneng Jiang, Defeng Zhang, Jichang Jian, Jun Qiang, Bei Wang.  (2024)  A novel study of brain microvascular endothelial cells induced by astrocyte conditioned medium for constructing blood brain barrier model in vitro: A promising tool for meningitis of teleost.  FISH & SHELLFISH IMMUNOLOGY,      [PMID:38266792] [10.1016/j.fsi.2024.109401]

6. Wang Aiping, Ning Jie, Zhao Lu, Xu Renjie.  (2024)  Lipid-lowering effect and oral transport characteristics study of curculigoside.  Frontiers in Cardiovascular Medicine,      [PMID:39015683] [10.3389/fcvm.2024.1426379]