Relacorilant - Moligand™, ≥98% , Glucocorticoid receptor antagonist, CAS No.1496510-51-0, Glucocorticoid receptor antagonist

CAS: 1496510-51-0 Cat. No.: R669597 Formule: C₂₇H₂₂N₆O₃F₄S Poids moléculaire: 586.6 PubChem CID: 73051463

QUALITÉ & PURETÉ Moligand™, ≥98%

Synonyms

Relacorilant|Methanone, ((4aR)-1-(4-fluorophenyl)-1,4,5,6,7,8-hexahydro-6-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-4ah-pyrazolo(3,4-g)isoquinolin-4a-yl)(4-(trifluoromethyl)-2-pyridinyl)-|(R)-(1-(4-fluorophenyl)-6-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinolin-4a-yl)(4-(trifluoromethyl)pyridin-2-yl)methanone|Cort 125134|Relacorilant [INN]|[(4aR)-1-(4-Fluorophenyl)-6-(1-methyl-1H-pyrazole-4-sulfonyl)-1,4,5,6,7,8-hexahydro-4aH-pyrazolo[3,4-g]isoquinolin-4a-yl][4-(trifluoromethyl)pyridin-2-yl]methanone|(R)-(1-(4-FLUOROPHENYL)-6-((1-METHYL-1H-PYRAZOL-4-YL)SULFONYL)-1,4,5,6,7,8-HEXAHYDRO-4AH-PYRAZOLO(3,4-G)ISOQUINOLIN-4A-YL)(4-(TRIFLUOROMETHYL)PYRIDIN-2-YL)METHANONE|Methanone, [(4aR)-1-(4-fluorophenyl)-1,4,5,6,7,8-hexahydro-6-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-4aH-pyrazolo[3,4-g]isoquinolin-4a-yl][4-(trifluoromethyl)-2-pyridinyl]-|[(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)pyridin-2-yl]methanone|((4aR)-1-(4-fluorophenyl)-6-(1-methyl-1H-pyrazole-4-sulfonyl)-1,4,5,6,7,8-hexahydro-4aH-pyrazolo(3,4-g)isoquinolin-4a-yl)(4-(trifluoromethyl)pyridin-2-yl)methanone|2-[(4aR)-1-(4-fluorophenyl)-6-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-1H,4H,4aH,5H,6H,7H,8H-pyrido[3,4-f]indazole-4a-carbonyl]-4-(trifluoromethyl)pyridine|Relacorilant [WHO-DD]|Relacorilant [USAN:INN]|RELACORILANT [USAN]|((4aR)-1-(4-Fluorophenyl)-6-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4,5,6,7,8-hexahydro-4aH-pyrazolo(3,4-g)isoquinolin-4a-yl)(4-(trifluoromethyl)-2-pyridinyl)methanone|CORT-125134|(R)-(1-(4-Fluorophenyl)-6-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4,5,6,7,8-hexahydro-4aH-pyrazolo[3,4-g]isoquinolin-4a-yl)(4-(trifluoromethyl)pyridin-2-yl)methanone|Relacorilant (USAN)|Relacorilant [USAN:INN:WHO-DD]

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Spécifications

Synonymes

Relacorilant | Methanone, ((4aR)-1-(4-fluorophenyl)-1,4,5,6,7,8-hexahydro-6-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-4ah-pyrazolo(3,4-g)isoquinolin-4a-yl)(4-(trifluoromethyl)-2-pyridinyl)- | (R)-(1-(4-fluorophenyl)-6-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinolin-4a-yl)(4-(trifluoromethyl)pyridin-2-y Afficher plus

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

Glucocorticoid receptor antagonist

Pureté

≥98%

Propriétés du produit

ALogP

2.9

Noms et identifiants

Pubchem Sid

528766936

Sourires canoniques

FC1=CC=C(C=C1)N2C3=C(C=N2)C[C@@]4(C(=O)C5=CC(=CC=N5)C(F)(F)F)C(CCN(S(=O)(=O)C6=CN(C)N=C6)C4)=C3

IUPAC Name

[(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)pyridin-2-yl]methanone

InChIKey

WANIDIGFXJFFEL-SANMLTNESA-N

INCHI

1S/C27H22F4N6O3S/c1-35-15-22(14-33-35)41(39,40)36-9-7-18-11-24-17(13-34-37(24)21-4-2-20(28)3-5-21)12-26(18,16-36)25(38)23-10-19(6-8-32-23)27(29,30)31/h2-6,8,10-11,13-15H,7,9,12,16H2,1H3/t26-/m0/s1

Isomères SMILES

CN1C=C(C=N1)S(=O)(=O)N2CCC3=CC4=C(C[C@@]3(C2)C(=O)C5=NC=CC(=C5)C(F)(F)F)C=NN4C6=CC=C(C=C6)F

CAS alternatif

1496510-51-0

PubChem CID

73051463

Termes d'entrée MeSH

((4aR)-1-(4-Fluorophenyl)-6-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4,5,6,7,8-hexahydro-4aH-pyrazolo(3,4-g)isoquinolin-4a-yl)(4-(trifluoromethyl)-2-pyridinyl)methanone;CORT125134;methanone, ((4aR)-1-(4-fluorophenyl)-1,4,5,6,7,8-hexahydro-6-((1-methyl-1H-py

Poids moléculaire

586.6

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Aryl alkyl ketones Fluorobenzenes Pyridines and derivatives Piperidines Organosulfonamides Aryl fluorides Sulfonyls Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Aryl ketone - Aryl alkyl ketone - Fluorobenzene - Halobenzene - Aryl fluoride - Benzenoid - Organosulfonic acid amide - Pyridine - Piperidine - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ketone - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Alkyl halide - Alkyl fluoride - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: 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

Cibles associées (humaines)

CYP2C8 Tchem Cytochrome P450 2C8 (1 Activities)

Discover Target: CYP2C8

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

NR3C1 Tclin Glucocorticoid receptor (2 Activities)

Discover Target: NR3C1

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

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

PGR Tclin Progesterone receptor (8562 Activities)

Discover Target: PGR

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

CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)

Discover Target: CYP2C8

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP3A5 Tclin Cytochrome P450 3A5 (525 Activities)

Discover Target: CYP3A5

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)

Discover Target: CYP2B6

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

Cibles associées (non humaines)

Rattus norvegicus (775804 Activities)

Explore this target

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

Rhesus monkey (3147 Activities)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 586.600 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 586.141 Da
• Monoisotopic Mass: 586.141 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1140.000
• 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