Epristeride - Moligand™, ≥99% , CAS No.119169-78-7

CAS: 119169-78-7 Cat. No.: E646215 分子式: C₂₅H₃₇NO₃ 分子量: 399.57 PubChem CID: 68741

GRADE & PURITY Moligand™, ≥99%

Synonyms

Ono-9302 | 17-beta-N-t-Butylcarboxamide-androst-3,5-diene-3-carboxylic acid | SK&F 105657 | SKF 105657 | BDBM50043604 | Tox21_112993 | VAPSMQAHNAZRKC-PQWRYPMOSA-N | 39517A04PS | EPRISTERIDE [MI] | EPRISTERIDE [WHO-DD] | D01134 | Epristeride [USAN:INN:BAN]

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Epristeride (ONO-9302) is a selective, specific and uncompetitive inhibitor of human steroid 5 alpha-reductase isoform 2. Epristeride has inhibitory effects for SR isoenzymes types 2 with Ki value of 0.7-2 nM. Epristeride can be used for the research of prostatic hyperplasia and acne[1].

Specifications

同義語

Ono-9302 | 17-beta-N-t-Butylcarboxamide-androst-3,5-diene-3-carboxylic acid | SK&F 105657 | SKF 105657 | BDBM50043604 | Tox21_112993 | VAPSMQAHNAZRKC-PQWRYPMOSA-N | 39517A04PS | EPRISTERIDE [MI] | EPRISTERIDE [WHO-DD] | D01134 | Epristeride [USAN:INN:BAN]

仕様と純度

Moligand™, ≥99%

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

INHIBITOR

純度

≥99%

名前と識別子

カノニカル・スマイル

CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CC=C4C3(CCC(=C4)C(=O)O)C

IUPAC Name

(8S,9S,10R,13S,14S,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

InChIKey

VAPSMQAHNAZRKC-PQWRYPMOSA-N

INCHI

1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1

異性体SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC=C4[C@@]3(CCC(=C4)C(=O)O)C

代替CAS番号

119169-78-7

PubChem CID

68741

MeSH用語

17-N-t-butylcarboxamide androst-3,5-diene-3-carboxylic acid;epristeride;ONO 9302;ONO-9302;SK and F 105657;SK and F-105657;SKF 105657

分子量

399.57

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Steroid acids
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-carboxy steroids
• Alternative Parents: Androstane steroids Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: 3-carboxy steroid - Androstane-skeleton - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 3-carboxy steroids. These are steroid compounds that carry a carboxyl group at the C3-atom of the steroid backbone.
• 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）

SRD5A1 Tclin 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (2 Activities)

Discover Target: SRD5A1

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

SRD5A2 Tclin 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (10 Activities)

Discover Target: SRD5A2

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

化学的性質と物理的性質

• 溶解度: DMSO : 100 mg/mL (250.27 mM; Need ultrasonic)
• 分子量: 399.600 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 399.277 Da
• Monoisotopic Mass: 399.277 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 788.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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