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

CAS: 119169-78-7 Cat. No.: E646215 Fórmula: C₂₅H₃₇NO₃ Peso molecular: 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

Visão geral

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

Sinónimos

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]

Especificações e pureza

Moligand™, ≥99%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Pureza

≥99%

Nomes e identificadores

Sorrisos canónicos

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

SMILES isoméricas

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

CAS alternativo

119169-78-7

PubChem CID

68741

Termos de entrada MeSH

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

Peso molecular

399.57

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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
• Descrição: 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

Alvos associados (humanos)

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)

Propriedades químicas e físicas

• Solubilidade: DMSO : 100 mg/mL (250.27 mM; Need ultrasonic)
• Peso molecular: 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