Difluprednate - Moligand™, 10mM in DMSO , Glucocorticoid receptor agonist, CAS No.23674-86-4, Glucocorticoid receptor agonist

CAS: 23674-86-4 Cat. No.: D422776 分子式: C₂₇H₃₄F₂O₇ 分子量: 508.55 EC番号: 245-815-4 PubChem CID: 443936

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

ETHYL OLEATE [USP-RS] | Opera_ID_1287 | 3-HEPTEN-1-YL ACETATE, (E)- | Durezol (TN) | 21-(Acetyloxy)-6,9-difluoro-11-hydroxy-17-(1-oxobutoxy)pregna-1,4-diene-3,20-dione (6alpha,11beta)- | 6 alpha ,9 alpha -Difluoroprednisolone 21-acetate 17-butyrate | CCG-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

Difluprednate (difluoroprednisolone butyrate acetate, or DFBA) is a synthetic difluorinated prednisolone derivative, it is originally developed for dermatologic applications

Specifications

同義語

ETHYL OLEATE [USP-RS] | Opera_ID_1287 | 3-HEPTEN-1-YL ACETATE, (E)- | Durezol (TN) | 21-(Acetyloxy)-6,9-difluoro-11-hydroxy-17-(1-oxobutoxy)pregna-1,4-diene-3,20-dione (6alpha,11beta)- | 6 alpha ,9 alpha -Difluoroprednisolone 21-acetate 17-butyrate | CCG-

仕様と純度

Moligand™, 10mM in DMSO

生化学的・生理学的メカニズム

Difluprednate(Durezol) is a corticosteroid, approved difluprednate for the treatment of post-operative ocular inflammation and pain.

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

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

AGONIST

作用メカニズム

Glucocorticoid receptor agonist

製品の性質

• ALogP: 3.4

名前と識別子

• パブケム・シド: 528769620
• カノニカル・スマイル: CCCC(=O)OC1(CCC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C(=O)COC(=O)C
• IUPAC Name: [(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
• InChIKey: WYQPLTPSGFELIB-JTQPXKBDSA-N
• INCHI: 1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1
• 異性体SMILES: CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C(=O)COC(=O)C
• WGKドイツ: 2
• RTECS: TU3831500
• PubChem CID: 443936
• 分子量: 508.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Steroids and steroid derivatives
      • Subclass Pregnane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Pregnane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Gluco/mineralocorticoids, progestogins and derivatives
• Alternative Parents: Steroid esters 20-oxosteroids 11-beta-hydroxysteroids 3-oxo delta-1,4-steroids Halogenated steroids Delta-1,4-steroids Alpha-acyloxy ketones Dicarboxylic acids and derivatives Cyclic ketones Cyclic alcohols and derivatives Carboxylic acid esters Secondary alcohols Fluorohydrins Hydrocarbon derivatives Alkyl fluorides Organic oxides Organofluorides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - Steroid ester - 20-oxosteroid - 3-oxo-delta-1,4-steroid - 3-oxosteroid - 11-hydroxysteroid - 11-beta-hydroxysteroid - Oxosteroid - 9-halo-steroid - 6-halo-steroid - Halo-steroid - Hydroxysteroid - Delta-1,4-steroid - Alpha-acyloxy ketone - Dicarboxylic acid or derivatives - Cyclic alcohol - Carboxylic acid ester - Cyclic ketone - Secondary alcohol - Fluorohydrin - Ketone - Halohydrin - Carboxylic acid derivative - Alcohol - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Alkyl halide - Aliphatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
• External Descriptors: butyrate ester - corticosteroid hormone

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 (0 Activities)

Discover Target: NR3C1

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

Homo sapiens (32628 Activities)

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HEK293 (82097 Activities)

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HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)

Discover Target: HIF1A

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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microRNA 21 (64692 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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

GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

Discover Target: GLS

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

RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)

Discover Target: RAN

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関連ターゲット（非人間）

Cruzipain (33337 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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Plasmodium falciparum (966862 Activities)

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Npsr1 Neuropeptide S receptor (260 Activities)

Discover Target: Npsr1

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

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作用メカニズム

化学的性質と物理的性質

• 感度: Heat Sensitive
• 比旋光度［α］: 31° (C=2,Dioxane)
• 融点（°C）: 193 °C
• 分子量: 508.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 508.227 Da
• Monoisotopic Mass: 508.227 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 1050.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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