Cinchonidine - Moligand™, ≥98% , CAS No.485-71-2

CAS: 485-71-2 Cat. No.: C109632 分子式: C₁₉H₂₂N₂O 分子量: 294.39 Beilstein Registry Number: 89690 EC番号: 207-622-3

グレード＆純度 Moligand™, ≥98%

Synonyms

BRD-K17661460-001-04-0 | BRD-K39079086-001-05-0 | IDI1_000501 | AKOS016008633 | HY-N0173 | KBio2_006781 | KBioGR_001805 | PDSP2_000142 | (R)-quinolin-4-yl((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol | SDCCGMLS-0066969.P001 | Spectrum5_000964 | QUININE

Storage

Protected from light,Room temperature

Shipped In

Normal

概要

application：

It finds its uses as an antimalarial compound. It is a lysosomotropic agent, inhibits Plasmodium falciparum, interferes with ferriprotoporphyrin formation and is a weak SERT inhibitor.

仕様

同義語

BRD-K17661460-001-04-0 | BRD-K39079086-001-05-0 | IDI1_000501 | AKOS016008633 | HY-N0173 | KBio2_006781 | KBioGR_001805 | PDSP2_000142 | (R)-quinolin-4-yl((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol | SDCCGMLS-0066969.P001 | Spectrum5_000964 | QUININE

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

Quinine analog. Lysosomotropic agent. Inhibits Plasmodium falciparum. Interferes with ferriprotoporphyrin formation. Weak SERT inhibitor. Shows antimalarial effects in vivo. Orally active.

保管条件

Protected from light,Room temperature

入荷

Normal

等級

Moligand™

注

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

純度

≥98%

名前と識別子

パブケム・シド

488187274

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488187274

カノニカル・スマイル

C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O

IUPAC Name

(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

InChIKey

KMPWYEUPVWOPIM-KODHJQJWSA-N

INCHI

1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1

異性体SMILES

C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O

WGKドイツ

3

RTECS

GD2975000

分子量

294.39

Beilstein

89690

Reaxy-Rn

89687

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=89687&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 分類: Cinchona alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinchona alkaloids
• Alternative Parents: 4-quinolinemethanols Quinuclidines Aralkylamines Pyridines and derivatives Piperidines Benzenoids Heteroaromatic compounds Trialkylamines Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinchonan-skeleton - 4-quinolinemethanol - Quinoline - Quinuclidine - Aralkylamine - Piperidine - Pyridine - Benzenoid - Heteroaromatic compound - 1,2-aminoalcohol - Secondary alcohol - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Alcohol - Aromatic alcohol - Aromatic heteropolycyclic compound
• 説明: 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: cinchona alkaloid - (8xi)-cinchonan-9-ol

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）

ACHE Tclin Acetylcholinesterase (18204 Activities)

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SLC2A1 Tchem Glucose transporter (14755 Activities)

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WI-38 (2654 Activities)

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HepG2 (196354 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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関連ターゲット（非人間）

ampC Beta-lactamase AmpC (62480 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Trypanosoma brucei brucei (13300 Activities)

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Plasmodium falciparum (966862 Activities)

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ht1 Hexose transporter 1 (14071 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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BCHE Cholinesterase (8742 Activities)

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Leishmania mexicana mexicana (27 Activities)

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SARS-CoV-2 (38078 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Insoluble in water; Soluble in Alcohol,Ether,Chloroform
• 感度: Light Sensitive
• 比旋光度［α］: -107.5 ° (C=1, EtOH)
• 融点（°C）: 204-206°C
• 分子量: 294.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 294.173 Da
• Monoisotopic Mass: 294.173 Da
• Topological Polar Surface Area: 36.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 412.000
• 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: 1