基本情報
- CAS
6190-39-2- 標準SMILES
CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O- InChIKey
ADYPXRFPBQGGAH-UMYZUSPBSA-N- 分子式
- C34H41N5O8S
- 平均分子量
- 679.8 g/mol
- 単同位体質量
- 679.26758446
概要
Dihydroergotamine Mesylate can cause developmental toxicity according to state or federal government labeling requirements.
名称と識別子
- 優先名称
- Dihydroergotamine Mesylate
- IUPAC
- (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid
- 現地名
- メシル酸 ジヒドロエルゴタミン
- 英語名
- Dihydroergotamine mesylate
- 分子式
- C33H37N5O5.CH4O3S
- 分子量
- 679.79
名称と別名
Dihydroergotamine mesylate6190-39-2Dihydroergotamine mesilateDihydroergotamine methanesulfonateDHE-459,10-Dihydroergotamine mesylateDihydroergotamine monomethanesulfonate81AXN7R2QTD.H.E. 45NSC-759848CHEBI:59756DTXSID00904615
名称をさらに表示
メシル酸 ジヒドロエルゴタミンメシル酸ジヒドロエルゴタミンメタンスルホン酸ジヒドロエルゴタミンジヒドロエルゴタミンメシル酸塩ジヒドロエルゴタミンメシル酸塩 (JP17)モレナミグラナールベルラジンアジットヒポラールデルゴタミンジヒドロエルゴタミン・メタンスルホン酸トノプレスジルゴタールデルゴットパンエルゴットエルゴント9,10α-ジヒドロ-12′-ヒドロキシ-2′-メチル-5′α-(フェニルメチル)エルゴタマン-3′,6′,18-トリオン・メタンスルホン酸(+)-ジヒドロエルゴタミンメシラートアンジオノームdetmsAgitMT 300DET MS
物性
構造計算による物性
- 極性表面積
- 181 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 9
- 回転可能結合数
- 4
- 重原子数
- 48
- 形式電荷
- 0
- 複雑度
- 1,260
実験および物理化学的性質
Human Drugs
Breast Feeding; Lactation; Analgesics, Non-Narcotic; Dopamine Agonists; Vasoconstrictor Agents
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Collision Cross Section227.4 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
物理化学的性質
- 融点
- 232 °C · 232°C
- 屈折率
- -20 ° · -20 ° (C=0.25, JP Method)
- 貯蔵温度
- Store at RT
- 溶解性
- 21 mg/mL · メタノール: 21 mg/mL
- 外見
- 粉
- 色
- 白い
- Merck
- 14 · 14,3174
- 安定性
- 2 · 購入日から2年間安定です。この DMSO 溶液は、-20°C で 2 か月間保存できます。
- 主な用途
- 医薬品（低分子化合物）
- InChIKey
- ADYPXRFPBQGGAH-WVVAGBSPSA-N
- SMILES
- CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(C1C[C@H](CN2C)C(=O)N[C@]5(C)O[C@]6(O)N([C@@H](Cc7ccccc7)C(=O)N8CCC[C@@]68[H])C5=O)c34
- CAS データベース
- 6190 · 6190-39-2(CAS DataBase Reference)
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
H312 (88%): Harmful in contact with skin [Warning Acute toxicity, dermal]
P261, P271, P280, P302+P352, P304+P340, P317, P321, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationHazard Traits - Developmental Toxicity
Other Safety InformationIMAP assessments - Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'.alpha.,10.alpha.)-, monomethanesulfonate (salt): Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (88%)
毒性情報
Treatment
Treatment for ergotism consists of vasodilators, anticoagulants and low molecular weight dextrans. If necessary, a sympathetic nerve blockade may be carried out, such as brachial plexus blockade. Temporary sedation (e.g. haloperidol) will be necessary in hallucination and diazepam is used for convulsions. There is no specific antidote. (L1921, L1933)
Health EffectsIngestion of ergoline alkaloids is known to cause the disease ergotism. Ergotism occurs in two forms, gangrenous and convulsive, likely depending on the different kinds and amounts of ergoline alkaloids present. (A2913, L1933)
Exposure RoutesIntravenous (L1362); Nasal (L1362).
Interpatient variable and may be dependent on the administration technique
化学と産業
薬理情報
Metabolism/Metabolites
Dihydroergotamine is metabolized in the liver, with metabolites predominantly excreted in the feces. (A2942) Route of Elimination: The major excretory route of dihydroergotamine is via the bile in the feces. Only 6%-7% of unchanged dihydroergotamine is excreted in the urine after intramuscular injection. Half Life: 9 hours
FDA Pharmacological Classification
DIHYDROERGOTAMINE MESYLATE
Ergotamines [CS]; Ergotamine Derivative [EPC]
DIHYDROERGOTAMINE MESYLATE NASAL
Ergotamines [CS]; Ergotamine Derivative [EPC]
MeSH Pharmacological Classification
Drugs used to cause constriction of the blood vessels.
Drugs that bind to and activate dopamine receptors.
A subclass of analgesic agents that typically do not bind to OPIOID RECEPTORS and are not addictive. Many non-narcotic analgesics are offered as NONPRESCRIPTION DRUGS.
用途と製造
Uses
Dihydroergotamine is a 9,10alpha-dihydro derivative of ergotamine. It is used as a vasoconstrictor, specifically for the therapy of migraine disorders. Ergoline alkaloids occurs in various species of vines of the Convolvulaceae (morning glory) family and in some species of lower fungi. (L1918, L1932) For the acute treatment of migraine headaches with or without aura and the acute treatment of cluster headache episodes.
応用分野
用途血管収縮作用があります。
使用α-Androgenic blocker with selective venoconstrictor properties. Also binds to serotonin 5HT1-receptors. Antimigraine.
上流・下流製品情報
下流製品
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