1-(4-(4-((2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)ethanone

HCID 3823

Grundinformationen

CAS
65277-42-1
Standard-SMILES
CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey
XMAYWYJOQHXEEK-UHFFFAOYSA-N
Summenformel
C26H28Cl2N4O4
Durchschnittliche Molmasse
531,4 g/mol
Monoisotopische Masse
530,1487608

Überblick

1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine is a dioxolane that is 1,3-dioxolane which is substituted at positions 2, 2, and 4 by imidazol-1-ylmethyl, 2,4-dichlorophenyl, and [para-(4-acetylpiperazin-1-yl)phenoxy]methyl groups, respectively. It is a dichlorobenzene, a member of imidazoles, an ether, a dioxolane, a N-acylpiperazine and a N-arylpiperazine.

Namen und Bezeichner

Bevorzugter Name
1-(4-(4-((2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)ethanone
IUPAC
1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
Englischer Name
1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
Summenformel
C26H28Cl2N4O4
Molmasse
531.43

Namen und Synonyme

DTXSID202739561-(4-(4-((2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)ethanone1-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethanoneRefChem:935033DTXCID90196446(Rac)-KetoconazoleKW-14141-(4-(4-((2-((1H-Imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)ethanone1-[4-(4-{[2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-oneNSC 317629C26H28Cl2N4O4(+/-)-cis-1-Acetyl-4-(4-[(2-[2,4-dichlorophenyl]-2-[1H-imidazol-1-ylmethyl]-1,3-dioxolan-4-yl)-methoxy]phenyl)piperazine
Weitere Namen anzeigen
Nsc3176291-[4-[4-[[2-(24-dichlorophenyl)-2-(imidazol-1-ylmethyl)-13-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone1-ACETYL-4-[4-[[2-(2, 4-DICHLOROPHENYL) -2-(1H- IMIDAZOL-1-YLMETHYL)-1, 3-DIOXOL1-acetyl-4-[4-[[(2RS,4RS)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methox1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone1-[4-[4-[[2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]ethanoneEthanone, 1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]-
cis-1-Acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H-1M-idazol-1-ylmethyl)-1,3-dioxolan-4-yl) methoxy) phenyl)-piperazine(+/-)-ketoconazoleConazolesKetoconazole hra1-{4-[4-({2-(2,4-Dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl}methoxy)phenyl]piperazin-1-yl}ethan-1-oneSCHEMBL8408Oprea1_683648US8987315, Ketoconazole

Datenbank-Bezeichner

CAS
65277-42-1、79156-75-5
PubChem CID
3823
DTXSID
DTXSID20273956
ChEMBL
CHEMBL157101
ChEBI
CHEBI:48339
Nikkaji
J1.095.033C

Eigenschaften

Berechnete Struktureigenschaften

XLogP
4,3
Polarare Oberfläche (TPSA)
69,1 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
6
Frei drehbare Bindungen
7
Schwere Atome
36

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals
LogP3.7

Physikochemische Eigenschaften

Siedepunkt
753.4 · 753.4±60.0 °C(Predicted)
Dichte
1.38 · 1.38
pka
6.88 · 6.88±0.12(Predicted)

Sicherheit und Regulatorisches

Toxikologische Informationen

TreatmentIn the event of accidental overdosage, supportive measures, including gastric lavage with sodium bicarbonate, should be employed. (L1712)
Health EffectsKetoconazole can cause liver problems. (L1536)
Exposure RoutesOral (L1908) ; topical (L1908)
Toxicity Summary · 1 Eintrag

Ketoconazole interacts with 14-α demethylase, a cytochrome P-450 enzyme necessary for the conversion of lanosterol to ergosterol. This results in inhibition of ergosterol synthesis and increased fungal cellular permeability. Other mechanisms may involve the inhibition of endogenous respiration, interaction with membrane phospholipids, inhibition of yeast transformation to mycelial forms, inhibition of purine uptake, and impairment of triglyceride and/or phospholipid biosynthesis. Ketoconazole can also inhibit the synthesis of thromboxane and sterols such as aldosterone, cortisol, and testosterone. (A1990, A1991, A1992, A1993)

Signs and Symptoms · 1 Eintrag

Side effects of the potential hepatotoxicity of Ketoconazole include abdominal pain or tenderness, clay-colored stools, dark urine, decreased appetite, fever, headache, itching, loss of appetite, nausea and vomiting, skin rash, swelling of the feet or lower legs, unusual tiredness or weakness, and yellow eyes or skin. (L1536)

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

Chemie und Industrie

Pharmakologische Informationen

Protein BindingKetoconazole is approximately 84% bound to plasma albumin with another 15% associated with blood cells for a total of 99% binding within the plasma.
PharmacodynamicsKetoconazole, similarly to other azole antifungals, is a fungistatic agent which causes growth arrest in fungal cells thereby preventing growth and spread of the fungus throughout the body.
Mechanism of Action · 1 Eintrag

Ketoconazole interacts with 14-α-sterol demethylase, a cytochrome P-450 enzyme necessary for the conversion of lanosterol to ergosterol. This results in inhibition of ergosterol synthesis and increased fungal cellular permeability due to reduced amounts of ergosterol present in the fungal cell membrane. This metabolic inhibition also results in accumulation of 14α-methyl-3,6-diol, a toxic metabolite. The increase in membrane fluidity is also thought to produce impairment of membrane-bound enzyme systems as components become less closely packed.

Biological Half-LifeKetoconazole experiences biphasic elimination with the first phase having a half-life of 2 hours and a terminal half life of 8 hours.
Metabolism/Metabolites · 2 Einträge

The major metabolite of ketoconazole appears to be M2, an end product resulting from oxidation of the imidazole moiety. CYP3A4 is known to be the primary contributor to this reaction with some contribution from CYP2D6. Other metabolites resulting from CYP3A4 mediated oxidation of the imidazole moiety include M3, M4, and M5. Ketoconazole may also undergo N-deacetylation to M14, , alkyl oxidation to M7, N-oxidation to M13, or aromatic hydroxylation to M8, or hydroxylation to M9. M9 may further undergo oxidation of the hydroxyl to form M12, N-dealkylation to form M10 with a subsequent N-dealkylation to M15, or may form an iminium ion. No metabolites are known to be active however oxidation metabolites of M14 have been implicated in cytotoxicity.

Hepatic. Ketoconazole is partially metabolized in the liver to several inactive metabolites by oxidation and degradation of the imidazole and piperazine rings, by oxidative O-dealkylation, and by aromatic hydroxylation. (A625) Half Life: 2 hours

Absorption, Distribution and Excretion · 4 Einträge

Ketoconazole requires an acidic environment to become soluble in water. At pH values above 3 it becomes increasingly insoluble with about 10% entering solution in 1 h. At pH less than 3 dissolution is 85% complete in 5 min and entirely complete within 30 min. A single 200 mg oral dose produces a Cmax of 2.5-3 mcg/mL with a Tmax of 1-4 h. Administering ketoconazole with food consistently increases Cmax and delays Tmax but literature is contradictory regarding the effect on AUC, which may experience a small decrease. A bioavailablity of 76% has been reported for ketoconazole.

Only 2-4% of the ketoconazole dose is eliminated unchanged in the urine. Over 95% is eliminated through hepatic metabolism.

Ketoconazole has an estimated volume of distribution of 25.41 L or 0.36 L/kg. It distributes widely among the tissues, reaching effective concentrations in the skin, tendons, tears, and saliva. Distribution to vaginal tissue produces concentrations 2.4 times lower than plasma. Penetration into the CNS, bone, and seminal fluid are minimal. Ketoconazole has been found to enter the breast milk and cross the placenta in animal studies.

Ketoconazole has an estimated clearance of 8.66 L/h.

Verwendung und Herstellung

Uses · 1 Eintrag

Ketoconazole is an antifungal agent. It is sold commercially as an anti-dandruff shampoo, topical cream, and oral tablet, under the trademark name Nizoral by Johnson & Johnson. (L1908). It is used for the treatment of the following systemic fungal infections: candidiasis, chronic mucocutaneous candidiasis, oral thrush, candiduria, blastomycosis, coccidioidomycosis, histoplasmosis, chromomycosis, and paracoccidioidomycosis.

Vor- und nachgelagerte Produkte

Nachgelagerte Produkte

Anbieter16 Anbieter

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
杭州昌儒化工有限公司15342250425;18453016280 · [email protected]
湖北精成化工有限公司027-83325090 18271849774 · [email protected]
TargetMol 中国(陶术生物)400-821-0310 15002144251 · [email protected]

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