Nedocromil - Moligand™, ≥95% , CAS No.69049-73-6

CAS: 69049-73-6 Cat. No.: N612213 Peso molecular: 371.34 Número EC: 806-161-0 PubChem CID: 50294

GRADE & PURITY Moligand™, ≥95%

Synonyms

Nedocromilo | 9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid | NEDOCROMIL | Nedocromilum | FPL 59002 | Nedocromilum [Latin] | FPL-59002 | 9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)quinoline-2,8-dicarb

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Nedocromil suppresses the action or formation of multiple mediators, including histamine, leukotriene C4 (LTC4), and prostaglandin D2 (PGD2).

Specifications

Sinónimos

Nedocromilo | 9-ethyl-4, 6-dioxo-10-propyl-6, 9-dihydro-4H-pyrano[3, 2-g]quinoline-2, 8-dicarboxylic acid | NEDOCROMIL | Nedocromilum | FPL 59002 | Nedocromilum [Latin] | FPL-59002 | 9-Ethyl-6, 9-dihydro-4, 6-dioxo-10-propyl-4H-pyrano(3, 2-g)quinoline-2, 8-dicarb

Especificaciones y pureza

Moligand™, ≥95%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Grado

Moligand™

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(N2CC)C(=O)O
• IUPAC Name: 9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid
• InChIKey: RQTOOFIXOKYGAN-UHFFFAOYSA-N
• INCHI: 1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)
• Isómeros SMILES: CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(N2CC)C(=O)O
• CAS alternativo: 69049-73-6,69049-74-7 (di-hydrochloride salt)
• PubChem CID: 50294
• Términos de entrada MeSH: 9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)quinoline-2,8-dicarboxylic acid;Alocril;Brionil;Calcium, Nedocromil;Cetimil;FPL 59002;FPL-59002;FPL59002;Halamid;Irtan;Nedocromil;Nedocromil Calcium;Nedocromil Sodium;Nedocromil, Calcium Salt (1:1);N
• Peso molecular: 371.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromenopyridines
• Alternative Parents: Quinoline carboxylic acids Chromones Hydroquinolones Hydroquinolines Pyridinecarboxylic acids Pyranones and derivatives Benzenoids Dicarboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Azacyclic compounds Oxacyclic compounds Carboxylic acids Organooxygen compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromenopyridine - Quinoline-2-carboxylic acid - Chromone - Dihydroquinolone - Dihydroquinoline - Quinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyranone - Benzenoid - Pyridine - Pyran - Dicarboxylic acid or derivatives - Vinylogous amide - Heteroaromatic compound - Oxacycle - Carboxylic acid derivative - Azacycle - Carboxylic acid - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chromenopyridines. These are aromatic heterocyclic compounds structurally characterized by a pyridine ring fused to a chromene moiety.
• External Descriptors: organic heterotricyclic compound - dicarboxylic acid

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)

F2 Tclin Thrombin (11687 Activities)

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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

AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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

GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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

MAOA Tclin Monoamine oxidase A (11911 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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

SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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

TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

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PDE4A Tclin Phosphodiesterase 4A (1943 Activities)

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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

HRH3 Tclin Histamine H3 receptor (10389 Activities)

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

KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

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

FCER1A Tbio IgE Fc receptor, alpha-subunit (61 Activities)

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Homo sapiens (32628 Activities)

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ABCB11 Tchem Bile salt export pump (2311 Activities)

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Objetivos asociados (no humanos)

Ttr Transthyretin (14 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Cavia porcellus (23802 Activities)

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Rattus norvegicus (775804 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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SARS-CoV-2 (38078 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 371.300 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 371.101 Da
• Monoisotopic Mass: 371.101 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 753.000
• 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