BayCysLT₂ - Moligand™ , Antagonist of CysLT 1 receptor;Antagonist of CysLT 2 receptor, CAS No.B607958, Antagonist of CysLT 1 receptor;Antagonist of CysLT 2 receptor

CAS: B607958 Cat. No.: B607958 PubChem CID: 53394034

GRADE & PURITY Moligand™

Synonyms

BDBM50033097 | SCHEMBL4512506 | CAY10633 | CHEBI:183901 | 3-((3-Carboxycyclohexyl)carbamoyl)-4-(3-(4-(4-phenoxybutoxy)phenyl)propoxy)benzoic acid | GTPL6196 | HAMI-3379;BayCysLT2 | 3-{[(3-Carboxycyclohexyl)amino]carbonyl}-4-{3-[4-(4-phenoxybutoxy)phenyl]-

Storage

Room temperature

Specifications

Sinónimos

BDBM50033097 | SCHEMBL4512506 | CAY10633 | CHEBI:183901 | 3-((3-Carboxycyclohexyl)carbamoyl)-4-(3-(4-(4-phenoxybutoxy)phenyl)propoxy)benzoic acid | GTPL6196 | HAMI-3379;BayCysLT2 | 3-{[(3-Carboxycyclohexyl)amino]carbonyl}-4-{3-[4-(4-phenoxybutoxy)phenyl]-

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of CysLT 1 receptor;Antagonist of CysLT 2 receptor

Nombres e identificadores

• Sonrisas canónicas: OC(=O)C1CCCC(C1)NC(=O)c1cc(ccc1OCCCc1ccc(cc1)OCCCCOc1ccccc1)C(=O)O
• IUPAC Name: 3-[(3-carboxycyclohexyl)carbamoyl]-4-{3-[4-(4-phenoxybutoxy)phenyl]propoxy}benzoic acid
• InChIKey: GKPAULTWHHPIHX-UHFFFAOYSA-N
• INCHI: 1S/C34H39NO8/c36-32(35-27-10-6-9-25(22-27)33(37)38)30-23-26(34(39)40)15-18-31(30)43-21-7-8-24-13-16-29(17-14-24)42-20-5-4-19-41-28-11-2-1-3-12-28/h1-3,11-18,23,25,27H,4-10,19-22H2,(H,35,36)(H,37,38)(H,39,40)
• Isómeros SMILES: C1CC(CC(C1)NC(=O)C2=C(C=CC(=C2)C(=O)O)OCCCC3=CC=C(C=C3)OCCCCOC4=CC=CC=C4)C(=O)O
• PubChem CID: 53394034

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Gamma amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Gamma amino acids and derivatives
• Alternative Parents: Benzoic acids Benzamides Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Gamma amino acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Secondary carboxylic acid amide - Carboxamide group - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
• 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

Objetivos asociados (humanos)

CYSLTR2 Tchem Cysteinyl leukotriene receptor 2 (4 Activities)

Discover Target: CYSLTR2

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

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)

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

CYSLTR2 Tchem Cysteinyl leukotriene receptor 2 (135 Activities)

Discover Target: CYSLTR2

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 589.700 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 16
• Exact Mass: 589.268 Da
• Monoisotopic Mass: 589.268 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 853.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1