Esaxerenone - Moligand™, ≥98% , Antagonist of Mineralocorticoid receptor, CAS No.1632006-28-0, Antagonist of Mineralocorticoid receptor

CAS: 1632006-28-0 Cat. No.: E610186 Formule: C₂₂H₂₁F₃N₂O₄S Poids moléculaire: 466.47 Numéro CE: 875-901-2 PubChem CID: 25052023

GRADE & PURITY Moligand™, ≥98%

Synonyms

XL-550

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Esaxerenone (CS-3150) is a highly potent and selective non-steroidal mineralocorticoid receptor antagonist

Specifications

Synonymes

XL-550

Spécifications et pureté

Moligand™, ≥98%

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.

Grade

Moligand™

Type d'action

ANTAGONIST

Mécanisme d'action

Antagonist of Mineralocorticoid receptor

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 528764418
• Sourires canoniques: CC1=C(N(C=C1C(=O)NC2=CC=C(C=C2)S(=O)(=O)C)CCO)C3=CC=CC=C3C(F)(F)F
• IUPAC Name: 1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
• InChIKey: NOSNHVJANRODGR-UHFFFAOYSA-N
• INCHI: 1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29)
• Isomères SMILES: CC1=C(N(C=C1C(=O)NC2=CC=C(C=C2)S(=O)(=O)C)CCO)C3=CC=CC=C3C(F)(F)F
• PubChem CID: 25052023
• Poids moléculaire: 466.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Phenylpyrroles Trifluoromethylbenzenes Benzenesulfonyl compounds Pyrrole carboxamides Vinylogous amides Sulfones Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Alkanolamines Primary alcohols Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - 2-phenylpyrrole - Trifluoromethylbenzene - Benzenesulfonyl group - Pyrrole-3-carboxamide - Pyrrole-3-carboxylic acid or derivatives - Substituted pyrrole - Pyrrole - Sulfone - Sulfonyl - Vinylogous amide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Alkanolamine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Primary alcohol - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic oxide - Alkyl fluoride - Alkyl halide - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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

Cibles associées (humaines)

NR3C2 Tclin Mineralocorticoid receptor (3 Activities)

Discover Target: NR3C2

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

NR3C2 Tclin Mineralocorticoid receptor (2134 Activities)

Discover Target: NR3C2

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 466.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 466.117 Da
• Monoisotopic Mass: 466.117 Da
• Topological Polar Surface Area: 96.800 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 747.000
• 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