Ketanserin

HCID 3822CAS 74050-98-9
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Grundinformationen

Standard-SMILES
O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey
FPCCSQOGAWCVBH-UHFFFAOYSA-N
Summenformel
C22H22FN3O3
Durchschnittliche Molmasse
395,4 g/mol
Monoisotopische Masse
395,16451978

Überblick

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+).

Namen und Bezeichner

Bevorzugter Name
Ketanserin
IUPAC
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione
Lokaler Name
Ketanserin
Englischer Name
Ketanserin
Summenformel
C22H22FN3O3
Molmasse
395.43

Namen und Synonyme

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
Weitere Namen anzeigen
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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2,6
Polarare Oberfläche (TPSA)
69,7 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
5
Frei drehbare Bindungen
5
Schwere Atome
29

Experimentelle und physikochemische Eigenschaften

Drugs · 2 Einträge

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]

Physikochemische Eigenschaften

Schmelzpunkt
227 · 227-235°C
Dichte
1.28 · 1.280±0.06 g/cm3(Predicted)
storage temp.
2 · Sealed in dry,2-8°C
Löslichkeit
10 mg/mL, · DMF: 10 mg/mL, clear, colorless
Aggregatzustand
Solid
pka
7.5 · 7.5(at 25℃)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

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%)

Sicherheitsdaten

wgk
3
hs_code
29339900
RTECS-Nr.
VA1411190

Chemie und Industrie

Pharmakologische Informationen

ATC Code · 3 Einträge

C - Cardiovascular system

QC - Cardiovascular system

QD - Dermatologicals

MeSH Pharmacological Classification · 3 Einträge

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.

Anwendungen

BeschreibungKetanserin 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.

VerwendenAn antihypertensive, with affinity for multiple GPCR receptors.

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

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]

Ergänzende Hinweise

DefinitionChEBI: 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.

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