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

CAS: 945966-46-1 Cat. No.: A607676 分子式: C₁₇H₁₇FN₂O₄S 分子量: 364.4 PubChem CID: 24744336

GRADE & PURITY Moligand™, ≥97%

Synonyms

MT-3995

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

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

Specifications

同義語

MT-3995

仕様と純度

Moligand™, ≥97%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

ANTAGONIST

作用メカニズム

Antagonist of Mineralocorticoid receptor

純度

≥97%

名前と識別子

パブケム・シド

528768650

カノニカル・スマイル

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

異性体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

分子量

364.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 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