Candesartan Cilexetil

HCID 2540CAS 145040-37-5

Grundinformationen

Standard-SMILES
CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey
GHOSNRCGJFBJIB-UHFFFAOYSA-N
Summenformel
C33H34N6O6
Durchschnittliche Molmasse
610,7 g/mol

Überblick

Candesartan cilexetil is a member of biphenyls.

Namen und Bezeichner

Bevorzugter Name
Candesartan Cilexetil
IUPAC
1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
Englischer Name
Candesartan cilexetil
Summenformel
C33H34N6O6
Molmasse
610.66

Namen und Synonyme

Candesartan cilexetil145040-37-5AtacandTCV-116AmiasDTXSID5020239RatacandNSC-758697R85M2X0D68DTXCID502391H-Benzimidazolium, 7-carboxy-1-(2-((cyclohexylcarbonyl)oxy)ethyl)-2-ethoxy-1-(2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)-, hydroxide, inner salt, (+-)-Candesartan 1-(((cyclohexyloxy)carbonyl)oxy)ethyl ester
Weitere Namen anzeigen
Candesartan cilexetiBlopressCandesartan cilexetil for peak identificationtcv116exetiLTCY 116CandestartanCandesartan CiLCadesartan cilexetil
RefChem:566661-(cyclohexylocarbonyloxy)ethyl-2-ethoxy-1-(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)-1H-benzimidazole-7-carboxylate(1RS)-1-(Cyclohexyloxycarbonyloxy)ethyl 2-ethoxy-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-1H-benzimidazole-7-carboxylateParaprescandesartancilexetilKenzenCANDESARTAN CILEXTILCandesartan cilexetil [USAN]

Datenbank-Bezeichner

CAS
145040-37-5
PubChem CID
2540
DTXSID
DTXSID5020239
ChEMBL
CHEMBL1014
ChEBI
CHEBI:3348
UNII
R85M2X0D68
EC Number
627-030-2
Nikkaji
J1.640.921I

Eigenschaften

Berechnete Struktureigenschaften

XLogP
7
Polarare Oberfläche (TPSA)
143 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
10
Frei drehbare Bindungen
13
Schwere Atome
45

Experimentelle und physikochemische Eigenschaften

Drugs · 2 Einträge

Pharmaceuticals

Pharmaceuticals -> Used in Switzerland

Human Drugs · 2 Einträge

FDA approved drugs -> Active ingredient

FDA approved drugs -> Active ingredient

Collision Cross Section · 2 Einträge

242.2 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID5020239]

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

Physikochemische Eigenschaften

Schmelzpunkt
168 · 168-170C
Siedepunkt
843.3 · 843.3±75.0 °C(Predicted)
Dichte
1.37 · 1.37±0.1 g/cm3(Predicted)
storage temp.
2 · 2-8°C
Löslichkeit
15 mg/mL · DMSO: ≥15mg/mL
pka
3.55 · pKa 3.55 (H2O t=25.0 I=0.025) (Uncertain);5.91(H2O t=25.0 I=0.025) (Uncertain)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 0.5% (1 of 197) of reports.

Danger

H302 (26.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P261, P263, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 197 reports by companies from 20 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (26.9%)

Toxikologische Informationen

Drug Induced Liver Injury · 6 Einträge

Drug Induced Liver Injury Rank (DILIrank 2.0)

Candesartan cilexetil

vLess-DILI-concern

3

Adverse reactions

DOI:10.1016/j.drudis.2016.02.015

Sicherheitsdaten

wgk
3
hs_code
29339953
RTECS-Nr.
DD6672500
risk_code
20/21/22-36/37/38-50-48/20-61
Toxizität
dog,LD50,oral,> 2gm/kg (2000mg/kg),Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 42, Pg. 406, 2000.
hazard_code
Xn,N,T

Chemie und Industrie

Pharmakologische Informationen

Protein BindingCandesartan is highly bound to plasma proteins (>99%) and does not penetrate red blood cells.
Pharmacodynamics · 1 Eintrag

Candesartan cilexetil is an ARB prodrug that is rapidly converted to candesartan, its active metabolite, during absorption from the gastrointestinal tract. Candesartan confers blood pressure lowering effects by antagonizing the hypertensive effects of angiotensin II via the RAAS. RAAS is a homeostatic mechanism for regulating hemodynamics, water and electrolyte balance. During sympathetic stimulation or when renal blood pressure or blood flow is reduced, renin is released from granular cells of the juxtaglomerular apparatus in the kidneys. Renin cleaves circulating angiotensinogen to angiotensin I, which is cleaved by angiotensin converting enzyme (ACE) to angiotensin II. Angiotensin II increases blood pressure by increasing total peripheral resistance, increasing sodium and water reabsorption in the kidneys via aldosterone secretion, and altering cardiovascular structure. Angiotensin II binds to two receptors: type-1 angiotensin II receptor (AT1) and type-2 angiotensin II receptor (AT2). AT1 is a G-protein coupled receptor (GPCR) that mediates the vasoconstrictive and aldosterone-secreting effects of angiotensin II. Studies performed in recent years suggest that AT2 antagonizes AT1-mediated effects and directly affects long-term blood pressure control by inducing vasorelaxation and increasing urinary sodium excretion. Angiotensin receptor blockers (ARBs) are non-peptide competitive inhibitors of AT1. ARBs block the ability of angiotensin II to stimulate pressor and cell proliferative effects. Unlike ACE inhibitors, ARBs do not affect bradykinin-induced vasodilation. The overall effect of ARBs is a decrease in blood pressure.

Mechanism of Action · 1 Eintrag

Candesartan selectively blocks the binding of angiotensin II to AT1 in many tissues including vascular smooth muscle and the adrenal glands. This inhibits the AT1-mediated vasoconstrictive and aldosterone-secreting effects of angiotensin II and results in an overall decrease in blood pressure. Candesartan is greater than 10,000 times more selective for AT1 than AT2. Inhibition of aldosterone secretion may increase sodium and water excretion while decreasing potassium excretion.

Biological Half-LifeApproximately 9 hours.
Metabolism/Metabolites · 1 Eintrag

The prodrug candesartan cilexetil undergoes rapid and complete ester hydrolysis in the intestinal wall to form the active drug, candesartan. Elimination of candesartan is primarily as unchanged drug in the urine and, by the biliary route, in the feces. Minor hepatic metabolism of candesartan (<20%) occurs by O-deethylation via cytochrome P450 2C9 to form an inactive metabolite. Candesartan undergoes N-glucuronidation in the tetrazole ring by uridine diphosphate glucuronosyltransferase 1A3 (UGT1A3). O-glucuronidation may also occur. 75% of candesartan is excreted as unchanged drug in urine and feces.

FDA Pharmacological Classification · 2 Einträge

CANDESARTAN CILEXETIL

Angiotensin 2 Receptor Blocker [EPC]; Angiotensin 2 Receptor Antagonists [MoA]

Verwendung und Herstellung

UsesUse (kg) in Switzerland (2009): >500

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Jai Radhe Sales+(91)-(79)-26431096/65255722 · [email protected]

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