Candesartan Cilexetil

HCID 2540

Basic information

CAS
145040-37-5
Standard SMILES
CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey
GHOSNRCGJFBJIB-UHFFFAOYSA-N
Molecular formula
C33H34N6O6
Average molar mass
610.7 g/mol

Overview

Candesartan cilexetil is a member of biphenyls.

Names & identifiers

Preferred name
Candesartan Cilexetil
IUPAC
1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
English name
Candesartan cilexetil
Molecular formula
C33H34N6O6
Molecular weight
610.66

Names & synonyms

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
Show more names
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]

Database identifiers

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

Properties

Computed structural properties

XLogP
7
Topological polar surface area
143 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
10
Rotatable bonds
13
Heavy atoms
45

Experimental & physicochemical properties

Drugs · 2 items

Pharmaceuticals

Pharmaceuticals -> Used in Switzerland

Human Drugs · 2 items

FDA approved drugs -> Active ingredient

FDA approved drugs -> Active ingredient

Collision Cross Section · 2 items

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]

Physicochemical properties

Melting point
168 · 168-170C
Boiling point
843.3 · 843.3±75.0 °C(Predicted)
Density
1.37 · 1.37±0.1 g/cm3(Predicted)
storage temp.
2 · 2-8°C
solubility
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)

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (26.9%)

Toxicology

Drug Induced Liver Injury · 6 items

Drug Induced Liver Injury Rank (DILIrank 2.0)

Candesartan cilexetil

vLess-DILI-concern

3

Adverse reactions

DOI:10.1016/j.drudis.2016.02.015

Safety data

wgk
3
rtecs
DD6672500
hs_code
29339953
Toxicity
dog,LD50,oral,> 2gm/kg (2000mg/kg),Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 42, Pg. 406, 2000.
risk_code
20/21/22-36/37/38-50-48/20-61
Signal word
Warning

Chemistry & industry

Pharmacology

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

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 item

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 item

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 items

CANDESARTAN CILEXETIL

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

Uses & manufacturing

UsesUse (kg) in Switzerland (2009): >500
Applications · 4 items

UsesCandesartan cilexetil(145040-37-5) is a prodrug of the potent, long-acting, and selective angiotensin II type 1 receptor AT1 antagonist, candesartan. It is rapidly hydrolyzed to candesartan during gastrointestinal absorption. After hydrolysis of candesartan cilexetil to candesartan during gastrointestinal absorption, candesartan selectively competes with angiotensin II for the binding of the angiotensin II receptor subtype 1 AT1 in vascular smooth muscle, blocking angiotensin II-mediated vasoconstriction and inducing vasodilatation. In addition, antagonism of AT1 in the adrenal gland inhibits angiotensin II-stimulated aldosterone synthesis and secretion by the adrenal cortex; sodium and water excretion increase, followed by a reduction in plasma volume and blood pressure. Candesartan cilexetil can be used as pesticide and pharmaceutical intermediates. It can be used as the raw material of antihypertensive drugs. Candesartan is an angiotensin-receptor blocker (ARB),Angiotensin receptor blockers effectively protect against the harmful effects of the activation of the renin-angiotensin-aldosterone system that occur with hypertension or diabetes.It may be used alone or with other agents to treat hypertension. Unlike angiotensin-converting enzyme (ACE) inhibitors, ARBs do not have the adverse effect of dry cough. Candesartan may be used to treat hypertension, isolated systolic hypertension, left ventricular hypertrophy and diabetic nephropathy. It may also be used as an alternative agent for the treatment of heart failure, systolic dysfunction, myocardial infarction and coronary artery disease.

DescriptionCandesartan cilexetil is a prodrug form of the angiotensin II type 1 receptor (AT1) antagonist candesartan . Atacand was launched in Australia, Belgium, Canada, Denmark, Finland, the Netherlands, Norway, Sweden, S. Africa and the US as an antihypertensive agent. Pharmacological studies have indicated Atacand is about 10-fold more potent than Losartan and has a long elimination half-life. Like losartan, Atacand is converted to its active form during GI absorption (via ester hydrolysis). It is a potent antagonist of angiotensin II type 1 receptors. This occurs through tight binding and slow dissociation, and is more potent than ACE inhibitors. It is well tolerated (can be taken by elderly and those with type II diabetes) and has no gender effects.

UsesN,N-Desmethoxyethyl Candesartan Cilexetil is an impurity of Candesartan Cilexetil(C175580); An antihypertensive used in the treatment of congestive heart failures.

General DescriptionPharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards

Suppliers100 total

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]

Additional notes

DefinitionChEBI: Candesartan cilexetil is a member of biphenyls.

Related reactions

11 records

Compound notes

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