Ketanserin (HCID 3822)

개요

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+).

이름 및 식별자

우선 이름: Ketanserin
IUPAC: 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione
영어명: Ketanserin
분자식: C22H22FN3O3
분자량: 395.43

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 69.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 5
무거운 원자 수: 29
형식 전하: 0
복잡도: 627

실험 및 물리화학적 성질

Drugs · 2건

Pharmaceuticals -> Cardiovascular system -> Antihypertensives

Pharmaceuticals -> Listed in ZINC15

LogP2.9

Collision Cross Section191.99 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점: 227 · 227-235°C
밀도: 1.28 · 1.280±0.06 g/cm3(Predicted)
저장 조건: 2 · Sealed in dry,2-8°C
용해도: 10 mg/mL, · DMF: 10 mg/mL, 투명, 무색
물리적 상태: 고체
산도 계수 (pKa): 7.5 · 7.5(at 25℃)
색상: 흰색에서 황백색까지
생물학적 소스: human
Merck: 14 · 14,5296

화학적 성질

Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

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%)

안전 데이터

wgk: 3
rtecs: VA1411190
HS 번호: 29339900

화학 및 산업

약리 정보

ATC Code · 3건

C - Cardiovascular system

QC - Cardiovascular system

QD - Dermatologicals

MeSH Pharmacological Classification · 3건

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.

응용 분야

개요Ketanserin is an antihypertensive agent with antagonist properties at both the serotonin-S2 and α1-adrenergic receptors. Its mechanism of action, while still controversial, may involve interactions at both of these loci.

용도An antihypertensive, with affinity for multiple GPCR receptors.

상·하류 제품 정보

상류 원료

4-(4-플루오로벤조일)피페리딘 펜타논-2

공급사50 곳

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]

추가 설명

정의ChEBI: 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.