Dideoxycytidine

HCID 24066CAS 7481-89-2

基本信息

标准SMILES
Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
InChIKey
WREGKURFCTUGRC-POYBYMJQSA-N
分子式
C9H13N3O3
平均分子量
211.22 g/mol
单同位素质量
211.09569128

概述

Zalcitabine can cause cancer according to California Labor Code.

名称与标识

首选名称
Dideoxycytidine
IUPAC
4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

名称与别名

zalcitabineDideoxycytidine7481-89-22',3'-DIDEOXYCYTIDINEddCydCytidine, 2',3'-dideoxy-4-Amino-1-((2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-oneDTXSID0023747NSC 606170Ro 24-2027/000Ro-24-2027/000zalcitabina
展开更多名称
6L3XT8CB3INSC6061704-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one4-amino-1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2(1H)-oneRo-242027000DTXCID703747Ro-24-2027000CHEBI:10101

数据库标识

CAS
7481-89-2
PubChem CID
24066
DTXSID
DTXSID0023747
ChEMBL
CHEMBL853
ChEBI
CHEBI:10101
UNII
6L3XT8CB3I
EC Number
620-762-3
Nikkaji
J277.119E

性质

结构计算性质

XLogP
-1.3
极性表面积
88.2 Ų
氢键供体
2
氢键受体
3
可旋转键
2
重原子
15

实验与物化性质

DrugsPharmaceuticals -> Listed in ZINC15
LogP · 3 条

log Kow = -1.30

-1.3

-1.1

Color/Form · 2 条

Crystals from ethanol and benzene

White to off-white powder

Solubility · 5 条

50 to 100 mg/mL at 66 °F (NTP, 1992)

In water, 76,400 mg/l @ 25 °C

7.05e+00 g/L

H2O (warm) 80 -90 (mg/mL)

Acetate buffer, pH 4 > 50 (mg/mL)

Human Drugs · 2 条

FDA approved drugs -> Active ingredient

FDA approved drugs -> Active ingredient

Melting Point · 4 条

410 to 417 °F (NTP, 1992)

217-218 °C

215-217 °C; also reported as 209-210 °C

210 - 214 °C

安全与法规

GHS分类

GHS Classification · 6 条

Warning

H351 (95.7%): Suspected of causing cancer [Warning Carcinogenicity]

P203, P280, P318, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H341: Suspected of causing genetic defects [Warning Germ cell mutagenicity]

危害信息

Regulatory InformationHazard Traits - Carcinogenicity
Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Health Hazards · 1 条

SYMPTOMS: Symptoms of exposure to this compound may include cutaneous eruptions, fever, mouth sores, thrombocytopenia, neutropenia and reversible peripheral neuropathy. Other symptoms may include gastrointestinal distress, headache, nausea and vomiting.

FDA Requirements · 1 条

The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl zalcitabine, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.

Reactive GroupAlcohols and Polyols
Reactivity Profile2',3'-DIDEOXYCYTIDINE may be sensitive to prolonged exposure to light.

安全与防护

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. A water spray may also be used. (NTP, 1992)
First Aid · 1 条

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Storage Conditions · 2 条

PRECAUTIONS FOR "CARCINOGENS": Storage site should be as close as practical to lab in which carcinogens are to be used, so that only small quantities required for ... expt need to be carried. Carcinogens should be kept in only one section of cupboard, an explosion-proof refrigerator or freezer (depending on chemicophysical properties ...) that bears appropriate label. An inventory ... should be kept, showing quantity of carcinogen & date it was acquired ... Facilities for dispensing ... should be contiguous to storage area. /Chemical Carcinogens/

Zalcitabine tablets should be stored in tight containers at 15-30 °C.

Cleanup Methods · 1 条

PRECAUTIONS FOR "CARCINOGENS": A high-efficiency particulate arrestor (HEPA) or charcoal filters can be used to minimize amt of carcinogen in exhausted air ventilated safety cabinets, lab hoods, glove boxes or animal rooms ... Filter housing that is designed so that used filters can be transferred into plastic bag without contaminating maintenance staff is avail commercially. Filters should be placed in plastic bags immediately after removal ... The plastic bag should be sealed immediately ... The sealed bag should be labelled properly ... Waste liquids ... should be placed or collected in proper containers for disposal. The lid should be secured & the bottles properly labelled. Once filled, bottles should be placed in plastic bag, so that outer surface ... is not contaminated ... The plastic bag should also be sealed & labelled. ... Broken glassware ... should be decontaminated by solvent extraction, by chemical destruction, or in specially designed incinerators. /Chemical Carcinogens/

Nonfire Spill Response · 1 条

SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Disposal Methods · 5 条

SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

PRECAUTIONS FOR "CARCINOGENS": There is no universal method of disposal that has been proved satisfactory for all carcinogenic compounds & specific methods of chem destruction ... published have not been tested on all kinds of carcinogen-containing waste. ... summary of avail methods & recommendations ... /given/ must be treated as guide only. /Chemical Carcinogens/

PRECAUTIONS FOR "CARCINOGENS": ... Incineration may be only feasible method for disposal of contaminated laboratory waste from biological expt. However, not all incinerators are suitable for this purpose. The most efficient type ... is probably the gas-fired type, in which a first-stage combustion with a less than stoichiometric air:fuel ratio is followed by a second stage with excess air. Some ... are designed to accept ... aqueous & organic-solvent solutions, otherwise it is necessary ... to absorb soln onto suitable combustible material, such as sawdust. Alternatively, chem destruction may be used, esp when small quantities ... are to be destroyed in laboratory. /Chemical Carcinogens/

PRECAUTIONS FOR "CARCINOGENS": HEPA (high-efficiency particulate arrestor) filters ... can be disposed of by incineration. For spent charcoal filters, the adsorbed material can be stripped off at high temp & carcinogenic wastes generated by this treatment conducted to & burned in an incinerator. ... LIQUID WASTE: ... Disposal should be carried out by incineration at temp that ... ensure complete combustion. SOLID WASTE: Carcasses of lab animals, cage litter & misc solid wastes ... should be disposed of by incineration at temp high enough to ensure destruction of chem carcinogens or their metabolites. /Chemical Carcinogens/

For more Disposal Methods (Complete) data for ZALCITABINE (6 total), please visit the HSDB record page.

毒理信息

Interactions · 5 条

At least one fatality secondary to fulminant pancreatitis possibly related to concomitant use of zalcitabine and IV pentamidine has been reported. If parenteral pentamidine is required to treat Pneumocystis carinii pneumonia in a patient receiving zalcitabine, zalcitabine therapy should be discontinued temporarily. Because parenteral pentamidine has a long elimination half-life, zalcitabine therapy should not be reinitiated until 1-2 weeks after parenteral pentamidine therapy has been completed.

Concurrent use of nitrofurantoin with zalcitabine may increase the risk of pancreatitis and peripheral neuropathy; if concurrent use is necessary, patients should be monitored for signs of toxicity and the dose of zalcitabine may need to be reduced.

Medications associated with the development of pancreatitis /alcohol, asparaginase, azathioprine, estrogens, furosemide, methyldopa, intravenous pentamidine, sulfonamides, sulindac, tetracyclines, thiazide diuretics, valproic acid or other drugs associated with pancreatitis/ should be avoided during zalcitabine therapy or, if concurrent use is necessary, used with caution since zalcitabine may cause pancreatitis, which on rare occasion, has been fatal.

These medications /parenteral aminoglycosides, amphotericin B, foscarnet/ may increase the toxicity of zalcitabine by interfering with its renal clearance.

For more Interactions (Complete) data for ZALCITABINE (9 total), please visit the HSDB record page.

Exposure RoutesBioavailability is over 80% following oral administration.
Toxicity Summary · 1 条

Zalcitabine is a nucleoside reverse transcriptase inhibitor (NRTI) with activity against Human Immunodeficiency Virus Type 1 (HIV-1). Within cells, zalcitabine is converted to its active metabolite, dideoxycytidine 5'-triphosphate (ddCTP), by the sequential action of cellular enzymes. ddCTP interferes with viral RNA-directed DNA polymerase (reverse transcriptase) by competing for utilization of the natural substrate deoxycytidine 5'-triphosphate (dCTP), as well as incorpating into viral DNA. Due to it's lack of a 3'-OH group, the formation of a 5' to 3' phosphodiester linkage that is necessary for DNA chain elongation is inhibited, thus leading to the termination of viral DNA growth.

Ongoing Test Status · 1 条

The following link will take the user to the National Toxicology Program (NTP) Test Agent Search Results page, which tabulates all of the "Standard Toxicology & Carcinogenesis Studies", "Developmental Studies", and "Genetic Toxicity Studies" performed with this chemical. Clicking on the "Testing Status" link will take the user to the status (i.e., in review, in progress, in preparation, on test, completed, etc.) and results of all the studies that the NTP has done on this chemical. [http://ntp-apps.niehs.nih.gov/ntp_tox/index.cfm?fuseaction=ntpsearch.searchresults&searchterm=7481-89-2]

Medical Surveillance · 1 条

PRECAUTIONS FOR "CARCINOGENS": Whenever medical surveillance is indicated, in particular when exposure to a carcinogen has occurred, ad hoc decisions should be taken concerning ... /cytogenetic and/or other/ tests that might become useful or mandatory. /Chemical Carcinogens/

Human Toxicity Excerpts · 5 条

/HUMAN EXPOSURE STUDIES/ Medications associated with the development of pancreatitis /alcohol, asparaginase, azathioprine, estrogens, furosemide, methyldopa, intravenous pentamidine, sulfonamides, sulindac, tetracyclines, thiazide diuretics, valproic acid or other drugs associated with pancreatitis/ should be avoided during zalcitabine therapy or, if concurrent use is necessary, used with caution since zalcitabine may cause pancreatitis, which on rare occasion, has been fatal.

/HUMAN EXPOSURE STUDIES/ At least one fatality secondary to fulminant pancreatitis possibly related to concomitant use of zalcitabine and IV pentamidine has been reported. If parenteral pentamidine is required to treat Pneumocystis carinii pneumonia in a patient receiving zalcitabine, zalcitabine therapy should be discontinued temporarily.Because parenteral pentamidine has a long elimination half-life, zalcitabine therapy should not be reinitiated until 1-2 weeks after parenteral pentamidine therapy has been completed.

/HUMAN EXPOSURE STUDIES/ Non-Hodgkins lymphoma has been reported in patients with symptomatic HIV infection who received long-term therapy with an alternating regimen of zidovudine and zalcitabine. Non-Hodgkins lymphoma is a complication of HIV infection and it has been suggested that prolonged survival secondary to antiretroviral and other therapy in the setting of profound immunodeficiency, rather than a direct carcinogenic effect of the antiretroviral agents, is more likely responsible for the development of these tumors. Although lymphoma in HIV-infected patients most likely represents a consequence of prolonged immunosuppression, an association between the occurrence of lymphoma and antiretroviral therapy cannot be excluded.

/HUMAN EXPOSURE STUDIES/ Because use of zalcitabine has been associated with potentially fatal pancreatitis, the drug should be used with caution in patients with a history of pancreatitis, a history of elevated serum amylase concentrations, or any known risk factor for the development of pancreatitis.

/SPECIAL STUDIES/ Human peripheral blood cells exposed to zalcitabine with and without exogenous metabolic activation showed increased frequencies of chromosomal aberrations at doses >/= 1.5 ug/ml.

法规信息

FDA Requirements · 1 条

The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl zalcitabine, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.

化学与工业

药理信息

ATC Code · 2 条

J - Antiinfectives for systemic use

QJ - Antiinfectives for systemic use

Protein BindingLess than 4%
Pharmacodynamics · 1 条

Zalcitabine is an analog of 2'-deoxycytidine that is pharmacologically related to but structurally different from other nucleotide reverse transcriptase inhibitors (NRTIs). Zalcitabine inhibits the activity of HIV-1 reverse transcriptase (RT) both by competing with the natural substrate dGTP and by its incorporation into viral DNA.

Mechanism of Action · 2 条

Zalcitabine is a nucleoside reverse transcriptase inhibitor (NRTI) with activity against Human Immunodeficiency Virus Type 1 (HIV-1). Within cells, zalcitabine is converted to its active metabolite, dideoxycytidine 5'-triphosphate (ddCTP), by the sequential action of cellular enzymes. ddCTP interferes with viral RNA-directed DNA polymerase (reverse transcriptase) by competing for utilization of the natural substrate deoxycytidine 5'-triphosphate (dCTP), as well as incorpating into viral DNA. Due to it's lack of a 3'-OH group, the formation of a 5' to 3' phosphodiester linkage that is necessary for DNA chain elongation is inhibited, thus leading to the termination of viral DNA growth.

Zalcitabine enters the cell through carrier-mediated and non-carrier-mediated mechanisms. It is first phosphorylated by deoxycytidine kinase and further by cellular kinases to its active metabolite, dideoxycytidine 5'-triphosphate. Unlike other nucleoside analogs, zalcitabine is most efficiently triphosphorylated in resting peripheral blood mononuclear cells. The triphosphate terminates viral DNA elongation. Zalcitabine decrease the intracellular pool of deoxycytidine triphosphate and binds somewhat to host beta and gamma DNA polymerases.

Biological Half-Life · 3 条

2 hours

Mean elimination half-life was 1.4 hr (range, 1.0-3.5) /in 23 mildly symptomatic human immunodeficiency virus-infected children (mean age, 4.2 years)/.

... The plasma half-time is reported to be 1-2.7 hours.

Metabolism/Metabolites · 4 条

Zalcitabine is not reported to undergo significant hepatic metabolism; it is mainly phosphorylated intracellularly to zalcitabine triphosphate, the active substrate for HIV-reverse transcriptase. The concentration of zalcitabine triphosphate remains low for quantitative detection and measurement in the plasma following administration of therapeutic doses.

The metabolic fate of zalcitabine has not been fully evaluated in humans. Dideoxyuridine (ddU) is the principal metabolite that has been identified for zalcitabine. In both urine and feces, ddU accounts for less than 15% of an oral dose of zalcitabine. Zalcitabine is not metabolized substantially in the liver and is relatively resistant to human cytidine deaminase, a catabolic enzyme that degrades many cytidine derivatives. Because zalcitabine is relatively resistant to degradation by cytidine deaminase, the drug is stable in plasma and resistant to first-pass metabolism in the liver.

Hepatic metabolites have not been observed. The antiviral action of zalcitabine, like that of zidovudine and didanosine, is dependent on phosphorylation and incorporation into DNA. The first step is the formation of zalcitabine monophosphate by the enzyme 2'-deoxycytidine kinase, which is followed by formation of the diphosphate and triphosphate metabolites through the action of the cytosine monophosphate kinase and nucleotide diphosphate kinase enzymes, respectively.

Hepatic. Route of Elimination: Renal excretion of unchanged drug appears to be the primary route of elimination, accounting for approximately 80% of an intravenous dose and 60% of an orally administered dose within 24 hours after dosing (n=19). Renal clearance exceeds glomerular filtration rate suggesting renal tubular secretion contributes to the elimination of zalcitabine by the kidneys. Half Life: 2 hours

用途与制造

Uses · 3 条

MEDICATION

Antiviral

For the treatment of Human immunovirus (HIV) infections in conjunction with other antivirals.

Formulations/PreparationsOral: Tablets, film-coated: 0.375 mg, HIVID, Roche, 0.75 mg, HIVID, Roche

相关反应

14 条

关联笔记

加载中…