Erdosteine - ≥98% , Anti-inflammatory, anti-oxidant, CAS No.84611-23-4, Anti-inflammatory, anti-oxidant

CAS: 84611-23-4 Cat. No.: E129288 Peso molecular: 249.31 Número EC: 642-172-5

GRADE & PURITY ≥98%

Synonyms

ERDOSTEINE [MI] | Erdosteine;[[2-Oxo-2-[(tetrahydro-2-oxo-3-thienyl)amino]ethyl]thio]acetic acid; Dithiosteine; Erdostin; RV 144; Secresolv | AKOS015888361 | 2-(2-oxo-2-(2-oxotetrahydrothiophen-3-ylamino)ethylthio)acetic acid | ERDOSTEINE [MART.] | MLS006

Storage

Room temperature

Shipped In

Normal

Descripción general

Erdosteine is a mucolytic which is used in treatment of excessive viscous mucus.
A homocysteine-derived expectorant.

Specifications

Sinónimos

ERDOSTEINE [MI] | Erdosteine;[[2-Oxo-2-[(tetrahydro-2-oxo-3-thienyl)amino]ethyl]thio]acetic acid; Dithiosteine; Erdostin; RV 144; Secresolv | AKOS015888361 | 2-(2-oxo-2-(2-oxotetrahydrothiophen-3-ylamino)ethylthio)acetic acid | ERDOSTEINE [MART.] | MLS006

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Erdosteine is a homocysteine-derived compound which undergoes metabolic conversion to produce a thiol containing compound that has free radical scavenging and mucolytic activity.Thiol derivative. Contains 2 blocked sulfhydryl groups which can be converted

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Mecanismo de acción

Anti-inflammatory, anti-oxidant

Nota

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 week. 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.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488183695
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183695
• Sonrisas canónicas: C1CSC(=O)C1NC(=O)CSCC(=O)O
• IUPAC Name: 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetic acid
• InChIKey: QGFORSXNKQLDNO-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12)
• Isómeros SMILES: C1CSC(=O)C1NC(=O)CSCC(=O)O
• Peso molecular: 249.31
• Reaxy-Rn: 6972806
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6972806&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Heterocyclic fatty acids Thiolanes Carbothioic S-lactones Thiolactones Thioesters Secondary carboxylic acid amides Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Heterocyclic fatty acid - Fatty acyl - Fatty acid - Carbothioic s-lactone - Thiolane - Carboxamide group - Secondary carboxylic acid amide - Thiocarboxylic acid ester - Thiolactone - Carboxylic acid - Monocarboxylic acid or derivatives - Thiocarboxylic acid or derivatives - Thioether - Organoheterocyclic compound - Dialkylthioether - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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

Objetivos asociados (humanos)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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HRH2 Tclin Histamine H2 receptor (5428 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

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OPRD1 Tclin Delta opioid receptor (15096 Activities)

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OPRK1 Tclin Kappa opioid receptor (16155 Activities)

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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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GRIN1 Tclin Glutamate (NMDA) receptor subunit zeta 1 (122 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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SLC29A1 Tclin Equilibrative nucleoside transporter 1 (1711 Activities)

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ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)

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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

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EDNRA Tclin Endothelin receptor ET-A (5008 Activities)

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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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BDKRB2 Tclin Bradykinin B2 receptor (3970 Activities)

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HRH3 Tclin Histamine H3 receptor (10389 Activities)

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CHRNA4 Tclin Neuronal acetylcholine receptor protein alpha-4 subunit (1265 Activities)

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Objetivos asociados (no humanos)

Npy1r Neuropeptide Y receptor type 1 (8 Activities)

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Cckar Cholecystokinin A receptor (90 Activities)

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Pde4d Phosphodiesterase 4D (4 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in DMSO (50 mg/ml at 25 °C), methanol (10 mg/ml at 25 °C), and water (<1 mg/ml at 25 °C).
• Punto de fusión (°C): 162 °C
• Peso molecular: 249.300 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 249.013 Da
• Monoisotopic Mass: 249.013 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 282.000
• 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

Referencias

1. Huiyan Jia, Wenxuan Yuan, Zhengyu Ren, Jingming Ning, Yong-Quan Xu, Yujie Wang, Wei-Wei Deng.  (2022)  Cost-effective and sensitive indicator-displacement array (IDA) assay for quality monitoring of black tea fermentation.  FOOD CHEMISTRY,      [PMID:36166928] [10.1016/j.foodchem.2022.134340]

2. Xiaoting Dong, Pengli Xue, Xian Ma, Yifan Bai, Penghui Shi, Liujiao Bian.  (2021)  Recognition and binding of FEZ-1 from Legionella with penicillin V and cefoxitin by fluorescence spectra in combination with molecular dynamics simulation.  ENZYME AND MICROBIAL TECHNOLOGY,      [PMID:34311875] [10.1016/j.enzmictec.2021.109819]