凯他色林

Ketanserin

HCID 3822CAS 74050-98-9
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基本信息

标准SMILES
O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey
FPCCSQOGAWCVBH-UHFFFAOYSA-N
分子式
C22H22FN3O3
平均分子量
395.4 g/mol
单同位素质量
395.16451978

概述

Ketanserin is a member of the class of quinazolines that is quinazoline-2,4(1H,3H)-dione which is substituted at position 3 by a 2-[4-(p-fluorobenzoyl)piperidin-1-yl]ethyl group. It has a role as a cardiovascular drug, an antihypertensive agent, an alpha-adrenergic antagonist, a serotonergic antagonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of piperidines, an organofluorine compound, a member of quinazolines and an aromatic ketone. It is a conjugate base of a ketanserin(1+).

名称与标识

首选名称
Ketanserin
IUPAC
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione
中文名
凯他色林
英文名
Ketanserin
分子式
C22H22FN3O3
分子量
395.43

名称与别名

Ketanserin74050-98-9KetanserineKetanserinumKetanserinaKetaserin3-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)ethyl)quinazoline-2,4(1H,3H)-dioneSerefrexR-41468DTXSID3023188R-41,4683-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione
展开更多名称
酮舍林酮色林凯坦色林凯他色林氟哌喹酮酮舍林,酮色林酮色林,凯他色林酮舍林/酮色林/氟哌喹酮酮色林,凯他色林(标准品)Ketanserin酮色林KetRHSOFC8EEC3p73Hp73Lp53CPSHFM4TP73L
R 41468R 41,46897F9DE4CT43-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H,3H)-quinazolinedioneNSC-7589592,4(1H,3H)-Quinazolinedione, 3-(2-(4-(4-fluorobenzoyl)-1-piperidinyl)ethyl)-CHEBI:6123DTXCID103188

数据库标识

CAS
74050-98-9、83846-83-7
PubChem CID
3822
DTXSID
DTXSID3023188
ChEMBL
CHEMBL1628637、CHEMBL51
ChEBI
CHEBI:6123
UNII
97F9DE4CT4
EC Number
277-680-2
Nikkaji
J12.099E

性质

结构计算性质

XLogP
2.6
极性表面积
69.7 Ų
氢键供体
1
氢键受体
5
可旋转键
5
重原子
29

实验与物化性质

Drugs · 2 条

Pharmaceuticals -> Cardiovascular system -> Antihypertensives

Pharmaceuticals -> Listed in ZINC15

LogP2.9
Collision Cross Section191.99 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

物理化学性质

熔点
227 · 227-235°C
密度
1.28 · 1.280±0.06 g/cm3(Predicted)
储存条件
2 · Sealed in dry,2-8°C
溶解度
10 mg/mL, · DMF: 10 mg/mL, clear, colorless
形态
Solid
酸度系数(pKa)
7.5 · 7.5(at 25℃)

化学性质

从4-甲基-2-戊酮结晶，熔点227-235℃。溶解度(g/100ml)：水0.001，乙醇0.038，二甲基甲酰胺2.34。pKa 7.5。

安全与法规

GHS分类

GHS Classification · 4 条

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 36 reports by companies from 1 notifications to the ECHA C&L Inventory.

危害信息

Other Safety InformationIMAP assessments - 2,4(1H,3H)-Quinazolinedione, 3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全数据

wgk
3
RTECS号
VA1411190
海关编码
29339900

化学与工业

药理信息

ATC Code · 3 条

C - Cardiovascular system

QC - Cardiovascular system

QD - Dermatologicals

MeSH Pharmacological Classification · 3 条

Drugs used in the treatment of acute or chronic vascular HYPERTENSION regardless of pharmacological mechanism. Among the antihypertensive agents are DIURETICS; (especially DIURETICS, THIAZIDE); ADRENERGIC BETA-ANTAGONISTS; ADRENERGIC ALPHA-ANTAGONISTS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CALCIUM CHANNEL BLOCKERS; GANGLIONIC BLOCKERS; and VASODILATOR AGENTS.

Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.

Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or SEROTONIN RECEPTOR AGONISTS.

应用领域 · 3 条

用途1、治疗库欣综合症(Cushing'sdisease)：因为丘脑-垂体性库欣综合症的形成与中枢5-HT能神经元有关。因而有人尝试用酮色林治疗脑-垂体性库欣综合症。受试者给予酮色林40～ 80 mg/d的剂量,监测尿中皮质醇和促肾上腺皮质激素(ACTH)两项指标。因而认为用酮色林治疗库欣综合症可能有一定疗效,但其疗效持续时间和显效的患者数量均有限。但此实验毕竟为丘脑-垂体性库欣综合症的病理机制的探讨及治疗提供了一条新的思路. 2、治疗糖尿病患者的腿足部溃疡：糖尿病的腿足部溃疡是较难治疗的一种糖尿病合并症,如得不到及时有效治疗,患者有被截肢的可能。有人试用2%的酮色林软膏局部涂擦治疗糖尿病的腿足部溃疡。其治疗机制可能与其阻断α受体、扩张血管改善局部循环有关。这一研究结果不仅为糖尿病患者的腿足部溃疡的治疗提供一新的治疗途径,也扩展了酮色林的临床应用范围。

用途5-羟色胺S2-受体的选择性拮抗药，无激动活性，还有较弱的αl-和H1-拮抗活性，但对其它受体无作用。用于控制轻、中度或严重的高血压，还可用于控制急性高血压发作，如手术前或手术后以及产妇的子痫前期。

用途为治疗高血压用药

制备方法

生产方法方法1：化合物(I)和4-(4-氟苯甲酰基)哌啶缩合，得到酮色林。方法2：化合物(Ⅱ)和4-(4-氟苯甲酰基)哌啶、碳酸钠在5-甲基-2-戊酮中加热，得到酮色林。

上下游产品信息

试剂价格

HY-10562R · 5 mg
凯他色林Ketanserin (Standard) — 360元
HY-10562R · 10 mg
凯他色林Ketanserin (Standard) — 540元

供应商50 家

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

相关反应

7 条
新建反应记录

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