apararenone - Moligand™, ≥97% , Antagonist of Mineralocorticoid receptor, CAS No.945966-46-1, Antagonist of Mineralocorticoid receptor

CAS: 945966-46-1 Cat. No.: A607676 Fórmula: C₁₇H₁₇FN₂O₄S Peso molecular: 364.4 PubChem CID: 24744336

GRADE & PURITY Moligand™, ≥97%

Synonyms

MT-3995

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Apararenone (MT-3995) is a novel non-steroidal mineralocorticoid receptor antagonists under development for the treatment of diabetic nephropathies and non-alcoholic steatohepatitis.

Specifications

Sinónimos

MT-3995

Especificaciones y pureza

Moligand™, ≥97%

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™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of Mineralocorticoid receptor

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 528768650
• Sonrisas canónicas: CC1(C(=O)N(C2=C(O1)C=C(C=C2)NS(=O)(=O)C)C3=CC=C(C=C3)F)C
• IUPAC Name: N-[4-(4-fluorophenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide
• InChIKey: AZNHWXAFPBYFGH-UHFFFAOYSA-N
• INCHI: 1S/C17H17FN2O4S/c1-17(2)16(21)20(13-7-4-11(18)5-8-13)14-9-6-12(10-15(14)24-17)19-25(3,22)23/h4-10,19H,1-3H3
• Isómeros SMILES: CC1(C(=O)N(C2=C(O1)C=C(C=C2)NS(=O)(=O)C)C3=CC=C(C=C3)F)C
• PubChem CID: 24744336
• Peso molecular: 364.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazines
      • Subclass Benzoxazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazines
• Subclass: Benzoxazinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazinones
• Alternative Parents: Sulfanilides Benzomorpholines Alkyl aryl ethers Fluorobenzenes Organosulfonamides Aryl fluorides Organic sulfonamides Tertiary carboxylic acid amides Aminosulfonyl compounds Lactams Oxacyclic compounds Azacyclic compounds Carbonyl compounds Organic oxides Organofluorides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazinone - Benzomorpholine - Sulfanilide - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Oxazinane - Organosulfonic acid amide - Organic sulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary carboxylic acid amide - Aminosulfonyl compound - Carboxamide group - Lactam - Ether - Carboxylic acid derivative - Azacycle - Oxacycle - Organohalogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone 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

Objetivos asociados (humanos)

NR3C2 Tclin Mineralocorticoid receptor (0 Activities)

Discover Target: NR3C2

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

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

NR3C2 Tclin Mineralocorticoid receptor (2134 Activities)

Discover Target: NR3C2

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

ESR2 Tclin Estrogen receptor beta (9272 Activities)

Discover Target: ESR2

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 364.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 364.089 Da
• Monoisotopic Mass: 364.089 Da
• Topological Polar Surface Area: 84.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 611.000
• 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