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
Show more names
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
- Formal charge
- 0
- Complexity
- 962
Experimental & physicochemical properties
Drugs
Pharmaceuticals
Pharmaceuticals -> Used in Switzerland
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Collision Cross Section
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)
- form
- powder
- color
- white to beige
- λmax
- 304 nm · 304nm(EtOH)(lit.)
- Merck
- 14 · 14,1739
- BCS Class
- 2 · 2
- Major Application
- pharmaceutical (small molecule)
- InChIKey
- GHOSNRCGJFBJIB-UHFFFAOYSA-N
- SMILES
- C1(OCC)N(CC2=CC=C(C3=CC=CC=C3C3=NNN=N3)C=C2)C2=C(C(OC(OC(OC3CCCCC3)=O)C)=O)C=CC=C2N=1
- CAS DataBase Reference
- 145040 · 145040-37-5(CAS DataBase Reference)
- FDA UNII
- 85 M2X0D68 · R85M2X0D68
- NCI Drug Dictionary
- Atacand
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Protein binding
- 99 % · >99%
- Excreted unchanged in urine
- 26 % · 26%
- Volume of distribution
- 0.1 · 0.1(L/kg)
- Biological half-life
- 9 · 9 / 18
- Symbol(GHS)
- 8 · GHS08,GHS09
- Signal word
- Warning
- Hazard statements
- 361 · H361-H400
- Precautionary statements
- 280 · P280
- target organs
- Kidney,Blood
- Hazard Codes
- Xn,N,T
- Risk Statements
- 20 · 20/21/22-36/37/38-50-48/20-61
- Safety Statements
- 26 · 26-36-61-45-53
- WGK Germany
- 3 · 3
- RTECS
- 6672500 · DD6672500
- HS Code
- 29339953 · 29339953
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 1 BSTOT · Repr. 1BSTOT RE 2 Oral
- Toxicity
- 50 · dog,LD50,oral,> 2gm/kg (2000mg/kg),Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 42, Pg. 406, 2000.
Safety & regulation
GHS classification
GHS Classification
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
Toxicology
Drug Induced Liver Injury
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
- Symbol(GHS)
- GHS08,GHS09
- hazard_code
- Xn,N,T
- safety_code
- 26-36-61-45-53
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- target organs
- Kidney,Blood
- Hazard statements
- H361-H400
- Hazard Classifications
- Repr. 1BSTOT RE 2 Oral
- Precautionary statements
- P280
Chemistry & industry
Pharmacology
Pharmacodynamics
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
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.
Metabolism/Metabolites
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
CANDESARTAN CILEXETIL
Angiotensin 2 Receptor Blocker [EPC]; Angiotensin 2 Receptor Antagonists [MoA]
MeSH Pharmacological Classification
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.
Agents that antagonize ANGIOTENSIN II TYPE 1 RECEPTOR. Included are ANGIOTENSIN II analogs such as SARALASIN and biphenylimidazoles such as LOSARTAN. Some are used as ANTIHYPERTENSIVE AGENTS.
Absorption, Distribution and Excretion
Following administration of the candesartan cilexetil prodrug, the absolute bioavailability of candesartan was estimated to be 15%. Food with a high fat content has no effect on the bioavailability of candesartan from candesartan cilexetil.
When candesartan is administered orally, about 26% of the dose is excreted unchanged in urine. Candesartan is mainly excreted unchanged in urine and feces (via bile).
0.13 L/kg
0.37 mL/min/kg
Uses & manufacturing
Applications
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
Upstream & downstream products
Upstream raw materials
Suppliers100 total
Additional notes
DefinitionChEBI: Candesartan cilexetil is a member of biphenyls.
Related reactions
Compound notes
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