Nortadalafil - ≥98% , CAS No.171596-36-4

CAS: 171596-36-4 Cat. No.: N125764 Fórmula: C₂₁H₁₇N₃O₄ Peso molecular: 375.38 Número CE: 896-864-9

GRADE & PURITY ≥98%

Synonyms

m-Toluric Acid-d7 | Q27262952 | (+)-Nortadalafil | (6R,12aR)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione | (6R,12aR)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydropyrazino(1',2':1,6)pyrido(3,4-b)ind

Storage

Armazenar a -20°C

Shipped In

Arca de gelo + almofadas de gelo

Visão geral

O Nortadalafil é o desmetil Tadalafil, que é um inibidor da PDE5, atualmente comercializado sob a forma de comprimidos para o tratamento da disfunção erétil (DE) sob o nome de Cialis; e sob o nome de Adcirca para o tratamento da hipertensão arterial pulmonar.

Specifications

Sinónimos

m-Toluric Acid-d7 | Q27262952 | (+)-Nortadalafil | (6R,12aR)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione | (6R,12aR)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydropyrazino(1',2':1,6)pyrido(3,4-b)ind

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Armazenar a -20°C

Enviado em

Arca de gelo + almofadas de gelo

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

508812660

Sorrisos canónicos

C1C2C(=O)NCC(=O)N2C(C3=C1C4=CC=CC=C4N3)C5=CC6=C(C=C5)OCO6

IUPAC Name

(2R,8R)-2-(1,3-benzodioxol-5-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

InChIKey

XHDLVMPUSXRZOS-FOIQADDNSA-N

INCHI

1S/C21H17N3O4/c25-18-9-22-21(26)15-8-13-12-3-1-2-4-14(12)23-19(13)20(24(15)18)11-5-6-16-17(7-11)28-10-27-16/h1-7,15,20,23H,8-10H2,(H,22,26)/t15-,20-/m1/s1

SMILES isoméricas

C1[C@@H]2C(=O)NCC(=O)N2[C@@H](C3=C1C4=CC=CC=C4N3)C5=CC6=C(C=C5)OCO6

Peso molecular

375.38

Reaxy-Rn

42988641

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=42988641&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Pyridoindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Pyridoindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta carbolines
• Alternative Parents: 3-alkylindoles Alpha amino acids and derivatives Benzodioxoles 2,5-dioxopiperazines N-alkylpiperazines Benzenoids Tertiary carboxylic acid amides Pyrroles Heteroaromatic compounds Secondary carboxylic acid amides Lactams Oxacyclic compounds Acetals Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta-carboline - Alpha-amino acid or derivatives - 3-alkylindole - Benzodioxole - Indole - 2,5-dioxopiperazine - Dioxopiperazine - N-alkylpiperazine - Piperazine - 1,4-diazinane - Benzenoid - Tertiary carboxylic acid amide - Pyrrole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Lactam - Acetal - Carboxylic acid derivative - Oxacycle - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
• 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)

PDE5A Tclin Phosphodiesterase 5A (5113 Activities)

Discover Target: PDE5A

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

Alvos associados (não humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO
• Peso molecular: 375.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 375.122 Da
• Monoisotopic Mass: 375.122 Da
• Topological Polar Surface Area: 83.700 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 672.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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