TAK-700 (Orteronel) - ≥98% , CAS No.426219-18-3

CAS: 426219-18-3 Cat. No.: T126788 Fórmula: C₁₈H₁₇N₃O₂ Peso molecular: 307.35

GRAU & PUREZA ≥98%

Synonyms

CHEBI:94965 | FT-0773259 | AKOS015919494 | TAK-700; Orteronel | A903530 | H-Dab-OH | Oteronel | Prestwick0_000727 | TAK 700 racemate | (S/R)-Orteronel | 6-{7-hydroxy-5H,6H,7H-pyrrolo[1,2-c]imidazol-7-yl}-N-methylnaphthalene-2-carboxamide | FT-0660512 | TA

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Especificações

Sinónimos

CHEBI:94965 | FT-0773259 | AKOS015919494 | TAK-700; Orteronel | A903530 | H-Dab-OH | Oteronel | Prestwick0_000727 | TAK 700 racemate | (S/R)-Orteronel | 6-{7-hydroxy-5H,6H,7H-pyrrolo[1,2-c]imidazol-7-yl}-N-methylnaphthalene-2-carboxamide | FT-0660512 | TA

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

TAK-700 is an oral, selective, non-steroidal androgen synthesis inhibitor of the 17,20 lyase, which is a key enzyme in the production of steroidal hormones. In preclinical studies, TAK-700 has been shown to bind to and inhibit the enzyme

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.

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504765040

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504765040

Sorrisos canónicos

CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3(CCN4C3=CN=C4)O

IUPAC Name

6-(7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl)-N-methylnaphthalene-2-carboxamide

InChIKey

OZPFIJIOIVJZMN-UHFFFAOYSA-N

INCHI

1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)

SMILES isoméricas

CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3(CCN4C3=CN=C4)O

Peso molecular

307.35

Reaxy-Rn

11851093

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11851093&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxamides
• Alternative Parents: N-substituted imidazoles Tertiary alcohols Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-naphthalenecarboxamide - N-substituted imidazole - Azole - Imidazole - Tertiary alcohol - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Alcohol - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.
• 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)

CYP17A1 Tclin Steroid 17-alpha-hydroxylase/17,20 lyase (1 Activities)

Discover Target: CYP17A1

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

CYP17A1 Tclin Cytochrome P450 17A1 (3627 Activities)

Discover Target: CYP17A1

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

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO: 57 mg/mL (185.5 mM) Ethanol: 8 mg/mL (26.02 mM) Water: <1 mg/mL
• Peso molecular: 307.300 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 307.132 Da
• Monoisotopic Mass: 307.132 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 471.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 426219-18-3, the molecular formula is C18H17N3O2, and the molecular weight is 307.35 g/mol. InChIKey OZPFIJIOIVJZMN-UHFFFAOYSA-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.