CORT-108297 - ≥97% , Glucocorticoid receptor antagonist, CAS No.1018679-79-2, Glucocorticoid receptor antagonist

CAS: 1018679-79-2 Cat. No.: C171679 分子式: C₂₆H₂₅F₄N₃O₃S 分子量: 535.55

グレード＆純度 ≥97%

Synonyms

Cort108297|CORT-108297|CORT 108297|ADS-108297|(R)-4A-(ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline

Storage

20℃で保存

Shipped In

アイスチェスト＋アイスパッド

概要

Cort108297は特異的なグルココルチコイド受容体（GR）拮抗薬である。Cort108297のGRに対する親和性は高く、Kiは0.45 nMである。

仕様

同義語

Cort108297 | CORT-108297 | CORT 108297 | ADS-108297 | (R)-4A-(ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline

仕様と純度

≥97%

保管条件

20℃で保存

入荷

アイスチェスト＋アイスパッド

アクションタイプ

ANTAGONIST

作用メカニズム

Glucocorticoid receptor antagonist

純度

≥97%

製品の性質

ALogP

4.4

名前と識別子

カノニカル・スマイル

CCOC[C@]12CC3=C(C=C1CCN(C2)S(=O)(=O)C4=CC=C(C=C4)C(F)(F)F)N(N=C3)C5=CC=C(C=C5)F

IUPAC Name

(4aR)-4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinoline

InChIKey

SLKURXRZHJOZOD-RUZDIDTESA-N

INCHI

1S/C26H25F4N3O3S/c1-2-36-17-25-14-18-15-31-33(22-7-5-21(27)6-8-22)24(18)13-20(25)11-12-32(16-25)37(34,35)23-9-3-19(4-10-23)26(28,29)30/h3-10,13,15H,2,11-12,14,16-17H2,1H3/t25-/m1/s1

異性体SMILES

CCOC[C@]12CC3=C(C=C1CCN(C2)S(=O)(=O)C4=CC=C(C=C4)C(F)(F)F)N(N=C3)C5=CC=C(C=C5)F

分子量

535.55

Reaxy-Rn

18559898

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18559898&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Trifluoromethylbenzenes Benzenesulfonamides Benzenesulfonyl compounds Fluorobenzenes Piperidines Organosulfonamides Aryl fluorides Sulfonyls Heteroaromatic compounds Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Trifluoromethylbenzene - Benzenesulfonamide - Benzenesulfonyl group - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Piperidine - Organosulfonic acid amide - Heteroaromatic compound - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Ether - Dialkyl ether - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Alkyl halide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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）

NR3C1 Tclin Glucocorticoid receptor (3 Activities)

Discover Target: NR3C1

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

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (1 Activities)

Discover Target: KCNH2

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

関連ターゲット（非人間）

Rattus norvegicus (775804 Activities)

Explore this target

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

• 溶解度: DMSO: 30 mg/mL (56.02 mM)
• 分子量: 535.600 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 535.155 Da
• Monoisotopic Mass: 535.155 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 940.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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