ホームMCPワークベンチSkills
ホームワークベンチ通知マイページ
化工社オープンプロジェクト:[email protected]AIアクセス:llms.txt · MCPガイドプライバシーポリシー · 利用規約 · サポートv1.7.8
  1. ホーム
  2. /化合物

アセクリジン

Aceclidine

HCID 1979
ノート反応
基本情報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
827-61-2
標準SMILES
CC(=O)OC1CN2CCC1CC2
InChIKey
WRJPSSPFHGNBMG-UHFFFAOYSA-N
分子式
C9H15NO2
平均分子量
169.22 g/mol
単同位体質量
169.11027872

名称と識別子

優先名称
Aceclidine
IUPAC
1-azabicyclo[2.2.2]octan-3-yl acetate
現地名
アセクリジン
英語名
Aceclidine
分子式
C9H15NO2
分子量
169.22

名称と別名

aceclidine827-61-23-Acetoxyquinuclidine3-Quinuclidinol acetate (ester)AceclidinaAceclidinum3-Quinuclidinol acetate1-Azabicyclo(2.2.2)octan-3-ol, acetate (ester)DTXSID2045658NSC-657843NSC-7582390578K3ELIO
名称をさらに表示
キヌクリジン-3-オールアセタートアセクリジン1-アザビシクロ[2.2.2]オクタン-3-オールアセタート酢酸キヌクリジン-3-イル酢酸1-アザビシクロ[2.2.2]オクタン-3-イル1-アザビシクロ[2.2.2]オクタン-3-イル アセタートquinuclidin-3-yl acetateNSC657843NSC 6578433-Quinuclidinyl acetateQuinuclidine-3-ol acetate3-Quinuclidinol acetate ester
1-Azabicyclo(2.2.2)octan-3-ol, acetateacetic acid quinuclidin-3-yl esterDTXCID00256581-Azabicyclo[2.2.2]octan-3-ol, acetate (ester)aceclidin3-quinuclidinol dl-form acetate (ester)1-Azabicyclo[2.2.2]octan-3-ol, acetateRefChem:914942

データベース識別子

CAS
827-61-2
PubChem CID
1979
DTXSID
DTXSID2045658
ChEMBL
CHEMBL20835
ChEBI
CHEBI:93847
UNII
0578K3ELIO
EC Number
212-574-1
Nikkaji
J48.379F

物性

構造計算による物性

XLogP
0.7
極性表面積
29.5 Ų
水素結合供与体数
0
水素結合受容体数
3
回転可能結合数
2
重原子数
12
形式電荷
0
複雑度
185

実験および物理化学的性質

Collision Cross Section · 2 件

135.39 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

136.2 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

物理化学的性質

沸点
298.52 °C · 298.52°C (rough estimate)
比重(密度)
1.0873 · 1.0873 (rough estimate)
屈折率
1.478 · 1.4780 (estimate)
貯蔵温度
-20 °C · Sealed in dry,Store in freezer, under -20°C
外見
36 °C · 36°C Liquid
酸解離定数(Pka)
9.22 · 9.22±0.33(Predicted)
色
Off-white to light yellow
InChI
InChI=1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3
InChIKey
WRJPSSPFHGNBMG-UHFFFAOYSA-N
SMILES
N12CCC(CC1)C(OC(=O)C)C2

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。

安全データ

毒性
LD50 scu-rat: 225 mg/kg ARZNAD 18,320,68

化学と産業

薬理情報

ATC Code · 2 件

S - Sensory organs;S01 - Ophthalmologicals;S01E - Antiglaucoma preparations and miotics;S01EB - Parasympathomimetics;S01EB08 - Aceclidine

QS - Sensory organs;QS01 - Ophthalmologicals;QS01E - Antiglaucoma preparations and miotics;QS01EB - Parasympathomimetics;QS01EB08 - Aceclidine

Pharmacodynamics · 1 件

Aceclidine is a cholinergic muscarinic agonist that stimulates miosis in order to extend the depth of focus to improve vision. Systemic exposure to aceclidine and its metabolites following topical ocular administration is low. The onset of effect for presbyopia treatment is observed within 30 minutes, and the effect can last up to 10 hours. Patients may experience temporary dim or dark vision and should exercise caution with night driving or other hazardous activities in poor illumination. Rare cases of retinal tears and detachments have been reported with miotics, and patients should be advised to seek immediate medical care for sudden onset of flashing lights, floaters, or vision loss. Caution is also advised in patients with a history of iritis, as miotics may exacerbate ocular inflammation.

Mechanism of Action · 1 件

Presbyopia is a common age-related condition characterized by the inability of the eye to accommodate and focus properly on objects at different distances, leading to near vision loss. Aceclidine is a selective cholinergic muscarinic agonist that treats presbyopia by stimulating muscarinic receptors located on smooth muscles. It is a predominately pupil-selective miotic, interacting primarily with the iris with minimal ciliary muscle stimulation. This interaction causes contraction of the iris sphincter muscle, which results in a pinhole effect that extends the depth of focus and improves vision.

Biological Half-LifeThe half-life of aceclidine could not be estimated at any timepoint due to the limited amount of quantifiable concentrations of drug product following ophthalmic dosing.
Metabolism/MetabolitesAceclidine undergoes hydrolysis in the eye to acetate and 3-quinuclidinol (3-Q), with one mole of aceclidine being hydrolyzed to one mole of 3-Q.

関連反応

5 件
反応記録を作成
HRID 152867 の反応式
HRID 152867生成物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 273676 の反応式
HRID 273676生成物としてuspto-grants-1995_02
HRID 865902 の反応式
HRID 865902生成物としてuspto-grants-1996_10
HRID 937483 の反応式
HRID 937483生成物としてValidation data from https://doi.org/10.1039/C8SC04228D
HRID 1973356 の反応式
HRID 1973356生成物としてuspto-grants-1976_12

化合物ノート

読み込み中…

このページの内容基本情報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
FDA Pharmacological Classification · 6 件

0578K3ELIO

ACECLIDINE

Established Pharmacologic Class [EPC] - Cholinergic Receptor Agonist

Mechanisms of Action [MoA] - Cholinergic Muscarinic Agonists

Aceclidine is a Cholinergic Receptor Agonist. The mechanism of action of aceclidine is as a Cholinergic Muscarinic Agonist.

ACECLIDINE

MeSH Pharmacological Classification · 2 件

Agents causing contraction of the pupil of the eye. Some sources use the term miotics only for the parasympathomimetics but any drug used to induce miosis is included here.

Drugs that mimic the effects of parasympathetic nervous system activity. Included here are drugs that directly stimulate muscarinic receptors and drugs that potentiate cholinergic activity, usually by slowing the breakdown of acetylcholine (CHOLINESTERASE INHIBITORS). Drugs that stimulate both sympathetic and parasympathetic postganglionic neurons (GANGLIONIC STIMULANTS) are not included here.

Absorption, Distribution and Excretion · 1 件

Systemic exposure of aceclidine was evaluated in 16 subjects with presbyopia following once daily administration for 8 days. The mean Cmax and AUC0-t values for 3-Q, the primary metabolite formed from the hydrolysis of aceclidine, after the 8-day interval were 2,114 ng/mL and 4,899 hr*ng/mL, respectively.

応用分野

使用analgesic (topical), depletes Substance P, neurotoxic

上流・下流製品情報

上流原料

カリウム水素ブロモ酢酸エチルイソニコチン酸メチルフタル酸水素カリウム3-キヌクリジノール水和物無水酢酸ピリジン

サプライヤー61 社

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海策嵘生物科技有限公司[email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
普善实业(陕西)有限公司029-81310890 18165209495 · [email protected]
Aladdin Scientific[email protected]
韶远科技(上海)有限公司4000665055 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A(安徽泽升科技有限公司)021-58432009 400-005-6266 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
梯希爱(上海)化工贸易有限公司021-61109150 · [email protected]
北京博奥森生物技术有限公司400-901-9800 18611424007 · [email protected]
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
上海高蹈医药科技有限公司021-15001867143 15001867143 · [email protected]
武汉德拜技术有限公司18086626237 18086626237 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
西安乐纯化工有限责任公司029-15596886083 15596886083 · [email protected]
广州维奥康药业科技有限公司+86-13424074264; 13726739909
淄博航宇生物科技发展有限公司13053322091 13053322091 · [email protected]
上海歆硕科技有限公司021-021-62165619 13917231399
上海炎泽化工有限公司15345144255 19901447308 · [email protected]
南京熠康达医药科技有限公司18118984557; 18118984557 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
北京硕齐科技有限公司18610542700;18701499489 · [email protected]
上海贤鼎生物科技有限公司021-021-52271985 17721149837 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 15955137747 · [email protected]
天津希恩思生化科技有限公司400-6387771-6039 18920764717 · [email protected]
ATK CHEMICAL COMPANY LIMITED+undefined-21-51877795 · [email protected]
上海吉至生化科技有限公司021-4009004166/18616739031 18616739031 · [email protected]
上海丝帆医药科技有限公司18916696128 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
上海珂华生物科技有限公司021-58581007 18019463053 · [email protected]
上海蓝乐鸟实业有限公司15021845385 · [email protected]
广州同信医药技术有限公司13660719760 · [email protected]
爆牛贸易重庆有限公司+86-023-6139-8061 +86-86-13650506873 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
TargetMol中国(陶术生物)4008200310 15002144251 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
上海迈瑞尔生化科技有限公司18621169109 · [email protected]
SHANGHAI KEAN TECHNOLOGY CO., LTD.+8613817748580 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 18917919676 · [email protected]
TLC梯尔希(南京)药物研发有限公司18012923235 18012923235 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]