Cloridrato de etil-hidrocupreína - ≥98% , CAS No.3413-58-9

CAS: 3413-58-9 Cat. No.: E303479 Fórmula: C₂₁H₂₉ClN₂O₂ Peso molecular: 376.92

GRADE & PURITY ≥98%

Synonyms

Cinchonan-9-ol, 6'-ethoxy-10,11-dihydro-, monohydrochloride, (8.alpha.,9R)- | NSC 5361 | QNRATNLHPGXHMA-XZHTYLCXSA-N | GNF-Pf-5574 | Hydrocupreine, monohydrochloride | MFCD00135594 | NSC5361 | NSC-5361 | Hydrocupreine, hydrochloride | WLN: T66 BNJ HO2 EYQ

Storage

Armazenar a 2-8°C, protegido da luz

Shipped In

Gelo húmido

Visão geral

O cloridrato de etil-hidrocupreína (cloridrato de Optochin) é um derivado de quinina com atividade antimicrobiana contra S. pneumoniae. O cloridrato de etil-hidrocupreina possui também atividade antimalárica contra o Plasmodium falciparum, com um IC50 de 25,75 nM. O cloridrato de etil-hidrocupreina é um agonista dos receptores gustativos 2 de Gallus gallus (ggTas2r1, ggTas2r2 e ggTas2r7)

Specifications

Sinónimos

Cinchonan-9-ol, 6'-ethoxy-10,11-dihydro-, monohydrochloride, (8.alpha.,9R)- | NSC 5361 | QNRATNLHPGXHMA-XZHTYLCXSA-N | GNF-Pf-5574 | Hydrocupreine, monohydrochloride | MFCD00135594 | NSC5361 | NSC-5361 | Hydrocupreine, hydrochloride | WLN: T66 BNJ HO2 EYQ

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Armazenar a 2-8°C, protegido da luz

Enviado em

Gelo húmido

Tipo de ação

INHIBITOR

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

528764425

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528764425

Sorrisos canónicos

CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OCC)O.Cl

IUPAC Name

(R)-(6-ethoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol;hydrochloride

InChIKey

QNRATNLHPGXHMA-XZHTYLCXSA-N

INCHI

1S/C21H28N2O2.ClH/c1-3-14-13-23-10-8-15(14)11-20(23)21(24)17-7-9-22-19-6-5-16(25-4-2)12-18(17)19;/h5-7,9,12,14-15,20-21,24H,3-4,8,10-11,13H2,1-2H3;1H/t14-,15-,20-,21+;/m0./s1

SMILES isoméricas

CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OCC)O.Cl

Peso molecular

376.92

Reaxy-Rn

4055970

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4055970&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Classe Cinchona alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Cinchona alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinchona alkaloids
• Alternative Parents: 4-quinolinemethanols Quinuclidines Phenol ethers Aralkylamines Alkyl aryl ethers Pyridines and derivatives Piperidines Heteroaromatic compounds Trialkylamines Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Hydrochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinchonan-skeleton - 4-quinolinemethanol - Quinoline - Quinuclidine - Phenol ether - Alkyl aryl ether - Aralkylamine - Piperidine - Pyridine - Benzenoid - Heteroaromatic compound - 1,2-aminoalcohol - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Azacycle - Ether - Organoheterocyclic compound - Organic nitrogen compound - Aromatic alcohol - Organooxygen compound - Organonitrogen compound - Hydrochloride - Hydrocarbon derivative - Amine - Organic oxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as cinchona alkaloids. These are alkaloids structurally characterized by the presence of the cinchonan skeleton, which consists of a quinoline linked to an azabicyclo[2.2.2]octane 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)

SLC2A1 Tchem Glucose transporter (14755 Activities)

Discover Target: SLC2A1

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

Huh-7 (12904 Activities)

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

HepG2 (196354 Activities)

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

Alvos associados (não humanos)

Plasmodium falciparum (966862 Activities)

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

Mecanismos de ação

Propriedades químicas e físicas

• Sensibilidade: Moisture sensitive；light sensitive
• Peso molecular: 376.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 376.192 Da
• Monoisotopic Mass: 376.192 Da
• Topological Polar Surface Area: 45.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 446.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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: 2

XLogP3