fosdagrocorat - Moligand™ , Glucocorticoid receptor modulator, CAS No.1044535-58-1, Glucocorticoid receptor modulator

CAS: 1044535-58-1 Cat. No.: F610382 Summenformel: C₂₉H₃₀F₃N₂O₅P Molekulargewicht: 574.5 PubChem CID: 24872952

GRADE & PURITY Moligand™

Synonyms

Fosdagrocorat [USAN] | FOSDAGROCORAT [INN] | FOSDAGROCORAT [WHO-DD] | Fosdagrocorat (USAN/INN) | HY-16722 | 2-Phenanthrenecarboxamide, 4b,5,6,7,8,8a,9,10-octahydro-N-(2-methyl-3-pyridinyl)-4b-(phenylmethyl)-7-(phosphonooxy)-7-(trifluoromethyl)-, (4bS,7R,8

Storage

Room temperature

Specifications

Synonyme

Fosdagrocorat [USAN] | FOSDAGROCORAT [INN] | FOSDAGROCORAT [WHO-DD] | Fosdagrocorat (USAN/INN) | HY-16722 | 2-Phenanthrenecarboxamide, 4b,5,6,7,8,8a,9,10-octahydro-N-(2-methyl-3-pyridinyl)-4b-(phenylmethyl)-7-(phosphonooxy)-7-(trifluoromethyl)-, (4bS,7R,8

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

AGONIST, MODULATOR

Mechanismus der Wirkung

Glucocorticoid receptor modulator

Produkteigenschaften

• ALogP: 5

Namen und Kennungen

• Kanonisches Lächeln: O=C(c1ccc2c(c1)CC[C@H]1[C@]2(CC[C@](C1)(OP(=O)(O)O)C(F)(F)F)Cc1ccccc1)Nc1cccnc1C
• IUPAC Name: [(2R,4aS,10aR)-4a-benzyl-7-[(2-methylpyridin-3-yl)carbamoyl]-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-yl] dihydrogen phosphate
• InChIKey: BVXLAHSJXXSWFF-KEKPKEOLSA-N
• INCHI: 1S/C29H30F3N2O5P/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(29(30,31)32,39-40(36,37)38)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23H,9,11,13-14,17-18H2,1H3,(H,34,35)(H2,36,37,38)/t23-,27+,28-/m1/s1
• Isomere SMILES: CC1=C(C=CC=N1)NC(=O)C2=CC3=C(C=C2)[C@@]4(CC[C@@](C[C@H]4CC3)(C(F)(F)F)OP(=O)(O)O)CC5=CC=CC=C5
• PubChem CID: 24872952
• Molekulargewicht: 574.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenanthrenes and derivatives
      • Subclass Hydrophenanthrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenanthrenes and derivatives
• Subclass: Hydrophenanthrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydrophenanthrenes
• Alternative Parents: Naphthalenecarboxamides Tetralins Monoalkyl phosphates Methylpyridines Benzene and substituted derivatives Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydrophenanthrene - 2-naphthalenecarboxamide - 2-naphthalenecarboxylic acid or derivatives - Tetralin - Methylpyridine - Monoalkyl phosphate - Monocyclic benzene moiety - Organic phosphoric acid derivative - Phosphoric acid ester - Pyridine - Alkyl phosphate - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Alkyl fluoride - Alkyl halide - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.
• 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

Zugehörige Ziele (menschlich)

NR3C1 Tclin Glucocorticoid receptor (3 Activities)

Discover Target: NR3C1

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

IL6 Tclin Interleukin-6 (1 Activities)

Discover Target: IL6

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

IL6 Tclin Interleukin-6 (43 Activities)

Discover Target: IL6

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 574.500 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 574.184 Da
• Monoisotopic Mass: 574.184 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 956.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

Häufig gestellte Fragen

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1044535-58-1, the molecular formula is C29H30F3N2O5P, and the molecular weight is 574.5 g/mol. InChIKey BVXLAHSJXXSWFF-KEKPKEOLSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.