基本情報
- CAS
69049-73-6- 標準SMILES
CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12- InChIKey
RQTOOFIXOKYGAN-UHFFFAOYSA-N- 分子式
- C19H17NO7
- 平均分子量
- 371.3 g/mol
- 単同位体質量
- 371.10050188
概要
Nedocromil is an organic heterotricyclic compound and a dicarboxylic acid. It has a role as a non-steroidal anti-inflammatory drug, an anti-asthmatic drug and an anti-allergic agent. It is a conjugate acid of a nedocromil(2-).
名称と識別子
- 優先名称
- Nedocromil
- IUPAC
- 9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid
- 現地名
- ネドクロミル
- 英語名
- Nedocromil
- 分子式
- C19H17NO7
- 分子量
- 371.34
名称と別名
NEDOCROMIL69049-73-6NedocromiloNedocromilumFPL 59002FPL-59002DTXSID70233569-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)quinoline-2,8-dicarboxylic acid0B535E0BN0FPL590029-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)chinolin-2,8-dicarbonsaeure9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid
名称をさらに表示
ネドクロミル9-エチル-6,9-ジヒドロ-4,6-ジオキソ-10-プロピル-4H-ピラノ[3,2-g]キノリン-2,8-ジカルボン酸9-エチル-4,6-ジオキソ-10-プロピル-4H,6H,9H-クロメノ[7,6-b]ピリジン-2,8-ジカルボン酸RapitilNedocroMiFPL-59002KPTilarin：TiladeNedocromilum [latin]Nedocromil USP/EP/BP
CHEBI:7492DTXCID803356Tilavist4H-Pyrano(3,2-g)quinoline-2,8-dicarboxylic acid, 9-ethyl-6,9-dihydro-4,6-dioxo-10-propyl-9-ethyl-4,6-dioxo-10-propyl-4H,6H,9H-chromeno[7,6-b]pyridine-2,8-dicarboxylic acidNedocromil, Disodium SaltTilaireTilad
データベース識別子
物性
構造計算による物性
- XLogP
- 2.2
- 極性表面積
- 121 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 8
- 回転可能結合数
- 5
- 重原子数
- 27
- 形式電荷
- 0
- 複雑度
- 753
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
LogP2.6
Solubility4.59e-02 g/L
Human Drugs
Breast Feeding; Lactation; Milk, Human; Anti-Allergic Agents; Anti-Asthmatic Agents
Pharmaceuticals
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point299 °C
Physical DescriptionSolid
物理化学的性質
- 融点
- 298 · 298-300° (dec)
- 沸点
- 645.5 · 645.5±55.0 °C(Predicted)
- 比重(密度)
- 1.472 · 1.472±0.06 g/cm3(Predicted)
- 貯蔵温度
- 2 · Sealed in dry,2-8°C
- 溶解性
- 2 mg/mL、透明 · DMSO：可溶2mg/mL、透明（加温）
- 酸解離定数(Pka)
- 2.19 · 2.19±0.40(Predicted)
- 外見
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
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
危険有害性情報
Hazard Classes and CategoriesEye Irrit. 2 (100%)
毒性情報
Effects During Pregnancy and Lactation◉ Summary of Use during Lactation
安全データ
- risk_code
- 36
- hazard_code
- Xi
- safety_code
- 26
化学と産業
薬理情報
ATC Code
R - Respiratory system
S - Sensory organs
R - Respiratory system
QS - Sensory organs
QR - Respiratory system
QR - Respiratory system
Protein Bindingapproximately 89% protein bound in human plasma over a concentration range of 0.5 to 50 µg/mL
PharmacodynamicsNedocromil is a anti-inflammatory agent and can be administered directly to the bronchial mucosa. It has significant inhibitory effect on allergen-induced early and late asthmatic reactions and on bronchial hyperresponsiveness.
Mechanism of Action
Nedocromil has been shown to inhibit the in vitro activation of, and mediator release from, a variety of inflammatory cell types associated with asthma, including eosinophils, neutrophils, macrophages, mast cells, monocytes, and platelets. Nedocromil inhibits activation and release of inflammatory mediators such as histamine, prostaglandin D2 and leukotrienes c4 from different types of cells in the lumen and mucosa of the bronchial tree. These mediators are derived from arachidonic acid metabolism through the lipoxygenase and cyclo-oxygenase pathways. The mechanism of action of nedocromil may be due partly to inhibition of axon reflexes and release of sensory neuropeptides, such as substance P, neurokinin A, and calcitonin-geneñrelated peptides. The result is inhibition of bradykinin-induced bronchoconstriction. Nedocromil does not posess any bronchodilator, antihistamine, or corticosteroid activity.
Biological Half-Life~3.3 hours
Metabolism/MetabolitesNedocromil is not metabolized after IV administration and is excreted unchanged.
FDA Pharmacological Classification
0B535E0BN0
NEDOCROMIL
Physiologic Effects [PE] - Decreased Histamine Release
Established Pharmacologic Class [EPC] - Mast Cell Stabilizer
Nedocromil is a Mast Cell Stabilizer. The physiologic effect of nedocromil is by means of Decreased Histamine Release.
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