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Carbocysteine

HCID 193653
ノート反応
基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
部分構造検索類似構造を探す

基本情報

CAS
638-23-3
標準SMILES
N[C@@H](CSCC(=O)O)C(=O)O
InChIKey
GBFLZEXEOZUWRN-VKHMYHEASA-N
分子式
C5H9NO4S
平均分子量
179.2 g/mol
単同位体質量
179.02522894

概要

S-carboxymethyl-L-cysteine is an L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group has been replaced by a carboxymethyl group. It has a role as a mucolytic. It is a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a S-carboxylatomethyl-L-cysteine(1-).

名称と識別子

優先名称
Carbocysteine
IUPAC
(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid
英語名
poly(S-carboxymethylcysteine)
分子式
C5H9NO4S
分子量
179.19

名称と別名

Carbocisteinecarbocysteine638-23-3S-Carboxymethyl-L-cysteineS-(CARBOXYMETHYL)-L-CYSTEINEcarbocisteinMucodyneRhinathiolTransbronchinLisomucilMuciclarMucolase
名称をさらに表示
poly(S-carboxymethylcysteine)
ReomucilMucocisSiroxylMucolexCarbocisteinaCarbocitMucofanMucopront

データベース識別子

CAS
638-23-3
PubChem CID
193653
DTXSID
DTXSID30110060
ChEMBL
CHEMBL396416
ChEBI
CHEBI:16163
UNII
740J2QX53R
EC Number
211-327-5
Nikkaji
J2.289F

物性

構造計算による物性

XLogP
-3.1
極性表面積
126 Ų
水素結合供与体数
3
水素結合受容体数
6
回転可能結合数
5
重原子数
11
形式電荷
0
複雑度
161

実験および物理化学的性質

Drugs · 2 件

Pharmaceuticals -> Used in Switzerland

Pharmaceuticals -> Listed in ZINC15

CosmeticsSkin conditioning; Antiseborrhoeic
Solubility1.6g/L
Human DrugsBreast Feeding; Lactation; Milk, Human; Expectorants
Melting Point185-187
Dissociation Constants1.84
Collision Cross Section · 3 件

141.13 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]

137.2 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

130 Ų [M-H]-

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 88.9% (16 of 18) of all reports.

Danger

H314 (11.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 18 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory InformationChemical: L-Cysteine, S-(carboxymethyl)-
Other Safety InformationIMAP assessments - L-Cysteine, S-(carboxymethyl)-: Environment tier I assessment
Hazard Classes and CategoriesSkin Corr. 1C (11.1%)

毒性情報

Effects During Pregnancy and Lactation◉ Summary of Use during Lactation

化学と産業

薬理情報

ATC Code · 3 件

R05CB03

R - Respiratory system

QR - Respiratory system

Protein BindingPlasma protein binding information for carbocisteine is not readily available in the literature.
Pharmacodynamics · 1 件

Due to its mucolytic effects, carbocisteine significantly reduces sputum viscosity, cough, dyspnea and fatigue. Additionally, it prevents pulmonary infections by decreasing accumulated mucus in the respiratory tract; this is especially beneficial in preventing exacerbations of COPD caused by bacteria and viruses. It has in-vitro anti-inflammatory activity with some demonstrated action against free radicals.

Mechanism of Action · 1 件

The hypersecretion of mucus characterizes serious respiratory conditions including asthma, cystic fibrosis (CF), and chronic obstructive pulmonary disease (COPD). It blocks bacterial adherence to cells, preventing pulmonary infections. Glycoproteins (fucomucins, sialomucins and sulfomucins) regulate the viscoelastic properties of bronchial mucus. Increased fucomucins can be found in the mucus of patients with COPD. Carbocisteine serves to restore equilibrium between sialomucins and fucomucins, likely by intracellular stimulation of sialyl transferase enzyme, thus reducing mucus viscosity. A study found that L-carbocisteine can inhibit damage to cells by hydrogen peroxide (H2O2) by activating protein kinase B (Akt) phosphorylation, suggesting that carbocisteine may have antioxidant effects and prevent apoptosis of lung cells. There is some evidence that carbocisteine suppresses NF-κB and ERK1/2 MAPK signalling pathways, reducing TNF-alpha induced inflammation in the lungs, as well as other inflammatory pathways. An in-vitro study found that L-carbocisteine reduces intracellular adhesion molecule 1 (ICAM-1), inhibiting rhinovirus 14 infection, thereby reducing airway inflammation.

Biological Half-LifeThe plasma half-life of carbicostine is 1.33 hours.
Metabolism/Metabolites · 1 件

Metabolic pathways for carbocisteine include acetylation, decarboxylation, and sulfoxidation, leading to the formation of pharmacologically inactive carbocisteine derivatives. Significant variability exists in metabolism due to genetic polymorphism in sulfoxidation capacity. Two cytosolic enzymes are responsible for the metabolism of carbocisteine: cysteine dioxygenase and phenylalanine 4-hydroxylase. Reduced metabolism can cause increased exposure to carbocisteine, explaining variable clinical response between patients who may polymorphisms affecting the enzymes responsible for carbocisteine metabolism. It is generally accepted that sulfodixation is the main metabolic pathway of carbocisteine, however, one group of researchers found a novel urinary metabolite, S-(carboxymethylthio)-L-cysteine (CMTC). No cysteinyl sulfoxide metabolites were found in the urine of patients taking carbocisteine in this study.

関連反応

1 件
反応記録を作成
HRID 866530 の反応式
HRID 866530反応物としてuspto-grants-1978_07

化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
MeSH Pharmacological Classification · 2 件

Substances used on humans and other animals that destroy harmful microorganisms or inhibit their activity. They are distinguished from DISINFECTANTS, which are used on inanimate objects.

Agents that increase mucous excretion. Mucolytic agents, that is drugs that liquefy mucous secretions, are also included here.

Absorption, Distribution and Excretion · 4 件

Carbocisteine is rapidly absorbed in the gastrointestinal tract when taken orally with peak serum concentrations achieved within 1 to 1.7 hours.

About 30% to 60% of an orally administered dose is detected unchanged in the urine.

Carbocisteine penetrates well into the lung and bronchial secretions.

Clearance information for carbocisteine is not readily available in the literature.

用途と製造

UsesUse (kg; approx.) in Germany (2009): >100
Household ProductsInformation on 3 consumer products that contain Carbocysteine in the following categories is provided:
Use ClassificationCosmetics -> Skin conditioning; Antiseborrhoeic
General Manufacturing InformationL-Cysteine, S-(carboxymethyl)-: ACTIVE

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