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Zileuton

HCID 60490
NotesReactions
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
111406-87-2
Standard SMILES
CC(c1cc2ccccc2s1)N(O)C(N)=O
InChIKey
MWLSOWXNZPKENC-UHFFFAOYSA-N
Molecular formula
C11H12N2O2S
Average molar mass
236.29 g/mol
Monoisotopic mass
236.0619488

Overview

Zileuton can cause cancer, developmental toxicity and female reproductive toxicity according to state or federal government labeling requirements.

Names & identifiers

Preferred name
Zileuton
IUPAC
1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea
English name
Zileuton
Molecular formula
C11H12N2O2S
Molecular weight
236.29

Names & synonyms

ZILEUTON111406-87-2ZyfloLeutrolZyflo CRZileutonumA-640771-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyureaN-(1-Benzo(b)thien-2-ylethyl)-N-hydroxyureaABBOTT-64077DTXSID9023752V1L22WVE2S
Show more names
ZyflLeutmlABT-077CGS-23622Griluto-CRAKOS 91253
NSC-730712NSC-759277(+-)-1-(1-Benzo(b)thien-2-ylethyl)-1-hydroxyureaN-[1-(benzo[b]thiophen-2-yl)ethyl]-N-hydroxyureaDTXCID003752CHEBI:10112n-(1-benzo[b]thien-2-ylethyl)-n-hydroxyurea(+-)-1-(1-Benzo[b]thien-2-ylethyl)-1-hydroxyurea

Database identifiers

CAS
111406-87-2
PubChem CID
60490
DTXSID
DTXSID9023752
ChEMBL
CHEMBL93
ChEBI
CHEBI:10112
UNII
V1L22WVE2S
EC Number
601-087-3
Nikkaji
J369.927G

Properties

Computed structural properties

XLogP
1.6
Topological polar surface area
94.8 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
16
Formal charge
0
Complexity
275

Experimental & physicochemical properties

LogP · 2 items

0.9

2.05

Solubility · 2 items

Practically insoluble (0.5 mg/ml)

5.39e-02 g/L

Human Drugs · 3 items

Breast Feeding; Lactation; Milk, Human; Anti-Asthmatic Agents; Leukotriene Antagonists; Lipoxygenase Inhibitors

FDA approved drugs -> Active ingredient

FDA approved drugs -> Active ingredient

Melting Point · 2 items

144.2-145.2 °C

144.2 - 145.2 °C

Physical DescriptionSolid
Collision Cross Section · 2 items

156.4 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID9023752]

143.57 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physicochemical properties

Melting point
157 · 157-158°C

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationHazard Traits - Carcinogenicity; Developmental Toxicity; Reproductive Toxicity
Hazard Classes and CategoriesAcute Tox. 4 (100%)

Toxicology

Hepatotoxicity · 1 item

In premarketing studies, zileuton therapy was found to be associated with mild-to-moderate serum aminotransferase elevations. In large prospective studies, ALT elevations above 3 times the upper limit of the normal range occurred in 1.9% of patients treated with zileuton for at least one year, compared to 0.2% of placebo recipients. These elevations were usually transient, asymptomatic and rapidly reversible. However, some patients with ALT elevations reported symptoms suggestive of hepatic injury (fatigue, nausea, abdominal pain) and individual cases of clinically apparent, frank liver injury with jaundice were seen. The typical onset of liver enzyme elevations was within 4 to 8 weeks of starting zileuton, but cases arising after 6 months were also reported. In cases with jaundice, the pattern of serum enzyme elevations was hepatocellular. Immunoallergic and autoimmune features were not prominent. Recovery was rapid, usually within 1 to 2 months. Overall, however, only isolated cases of zileuton related liver injury with jaundice have been reported, and clinically apparent hepatotoxicity from it must be very rare. Results of rechallenge have not been reported. Because of the frequency of serum enzyme elevations during zileuton therapy, monitoring of serum aminotransferase levels is recommended and its use is considered contraindicated in patients with active liver disease. The lack of published reports of zileuton hepatotoxicity may be due to active monitoring for liver test abnormalities and prompt discontinuation if they persist or continue to rise. In addition, zileuton has not been as widely used clinically as montelukast or zafirlukast.

Chemistry & industry

Pharmacology

Protein Binding93% bound to plasma proteins, primarily to albumin.
Pharmacodynamics · 1 item

Zileuton is an asthma drug that differs chemically and pharmacologically from other antiasthmatic agents. It blocks leukotriene synthesis by inhibiting 5-lipoxygenase, an enzyme of the eicosanoid synthesis pathway. Current data indicates that asthma is a chronic inflammatory disorder of the airways involving the production and activity of several endogenous inflammatory mediators, including leukotrienes. Sulfido-peptide leukotrienes (LTC4, LTD4, LTE4, also known as the slow-releasing substances of anaphylaxis) and LTB4, a chemoattractant for neutrophils and eosinophils, are derived from the initial unstable product of arachidonic acid metabolism, leukotriene A4 (LTA4), and can be measured in a number of biological fluids including bronchoalveolar lavage fluid (BALF) from asthmatic patients. In humans, pretreatment with zileuton attenuated bronchoconstriction caused by cold air challenge in patients with asthma.

Mechanism of Action · 1 item

Leukotrienes are substances that induce numerous biological effects including augmentation of neutrophil and eosinophil migration, neutrophil and monocyte aggregation, leukocyte adhesion, increased capillary permeability, and smooth muscle contraction. These effects contribute to inflammation, edema, mucus secretion, and bronchoconstriction in the airways of asthmatic patients. Zileuton relieves such symptoms through its selective inhibition of 5-lipoxygenase, the enzyme that catalyzes the formation of leukotrienes from arachidonic acid. Specifically, it inhibits leukotriene LTB4, LTC4, LTD4, and LTE4 formation. Both the R(+) and S(-) enantiomers are pharmacologically active as 5-lipoxygenase inhibitors in <i>in vitro</i> systems. Due to the role of leukotrienes in the pathogenesis of asthma, modulation of leukotriene formation by interruption of 5-lipoxygenase activity may reduce airway symptoms, decrease bronchial smooth muscle tone, and improve asthma control.

Biological Half-Life2.5 hours
Metabolism/Metabolites · 2 items

Hepatic. Zileuton and its N-dehydroxylated metabolite are oxidatively metabolized by the cytochrome P450 isoenzymes 1A2, 2C9 and 3A4.

Related reactions

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Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Boiling point
449.4 · 449.4±47.0 °C(Predicted)
Density
1.401 · 1.401±0.06 g/cm3(Predicted)
storage temp.
room temp
solubility
20 mg/mL · DMSO: ≥20mg/mL at ~60°C (warm up to 60 C for 5min)
pka
10.3 · pKa 10.3(H2O t undefined I undefined) (Uncertain)
form
powder
color
white to off-white
Stability
1 year · Stable for 1 year from date of purchase as supplied. Solutions in DMSO may be stored at -20°C for up to 1 month.
InChI
1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)
InChIKey
MWLSOWXNZPKENC-UHFFFAOYSA-N
SMILES
CC(N(O)C(N)=O)c1cc2ccccc2s1
CAS DataBase Reference
111406 · 111406-87-2(CAS DataBase Reference)
NCI Dictionary of Cancer Terms
zileuton
FDA UNII
1 L22WVE2S · V1L22WVE2S
NCI Drug Dictionary
zileuton
Proposition 65 List
Zileuton
UNSPSC Code
41116107 · 41116107
NACRES
77 · NA.77
Symbol(GHS)
7 · GHS07,GHS08
Signal word
Warning
Hazard statements
302 · H302-H361d
Precautionary statements
202 · P202-P264-P270-P280-P301+P312-P308+P313
Hazard Codes
Xn
Risk Statements
22 · 22-36
Safety Statements
26 · 26
WGK Germany
1 · 1
HS Code
2934990002 · 2934990002
Storage Class
11 · 11 - Combustible Solids
Hazard Classifications
4 OralRepr · Acute Tox. 4 OralRepr. 2
Adverse Effects · 1 item

Serum alanine aminotransferase (ALT) concentration must be obtained from the patient before the Zileuton treatment, as hepatotoxicity can occur. The pattern of liver injury is hepatocellular, and ALT is the most sensitive liver enzyme for liver injury with Zileuton treatments. Symptoms include jaundice, right upper abdominal pain, edema, or pruritus. If ALT concentration is normal, concentration must be monitored once a month for the first 3 months and then every 3 months for the year. After that, they require periodic monitoring when receiving long-term treatment. Discontinuation of the drug can cause a resolution of toxicity within 21 days. Patients with a history of liver disease or excessive alcohol consumption should use zileuton cautiously. Rechallenge of Zileuton should be avoided as it leads to the recurrence of hepatotoxicity.

Toxicity Summary · 1 item

Overdose is treated based on symptoms with supportive care if a patient has signs of toxicity. Dialysis does not remove zileuton from the bloodstream. Treatment with gastric lavage may be necessary to eliminate any unabsorbed drug. Limited guidelines exist around the approach to overdose. According to product labeling, a case report of a patient taking between 6.6 and 9.0 g of zileuton and completely recovering without complications is reported. The clinician should consult a medical toxicologist or poison control center for up-to-date information on the management of zileuton overdose. The American Association of Poison Control Centers and National Poison Data System research reinforces the importance of expertise and the need for specialized medical toxicology knowledge to manage drug overdose.

Drug Induced Liver Injury · 6 items

Drug Induced Liver Injury Rank (DILIrank 2.0)

Zileuton

vMost-DILI-concern

5

Warnings & precautions

DOI:10.1016/j.drudis.2016.02.015

Effects During Pregnancy and Lactation◉ Summary of Use during Lactation

Safety data

wgk
1
hs_code
2934990002
risk_code
22-36
Signal word
Warning
Symbol(GHS)
GHS07,GHS08
hazard_code
Xn
safety_code
26
Storage Class
11 - Combustible Solids
Hazard statements
H302-H361d
Hazard Classifications
Acute Tox. 4 OralRepr. 2
Precautionary statements
P202-P264-P270-P280-P301+P312-P308+P313

Zileuton has known human metabolites that include Zileuton O-glucuronide.

FDA Pharmacological Classification · 6 items

V1L22WVE2S

ZILEUTON

Established Pharmacologic Class [EPC] - 5-Lipoxygenase Inhibitor

Mechanisms of Action [MoA] - 5-Lipoxygenase Inhibitors

Physiologic Effects [PE] - Decreased Leukotriene Production

Zileuton is a 5-Lipoxygenase Inhibitor. The mechanism of action of zileuton is as a 5-Lipoxygenase Inhibitor. The physiologic effect of zileuton is by means of Decreased Leukotriene Production.

MeSH Pharmacological Classification · 3 items

Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.

Compounds that bind to and inhibit that enzymatic activity of LIPOXYGENASES. Included under this category are inhibitors that are specific for lipoxygenase subtypes and act to reduce the production of LEUKOTRIENES.

A class of drugs designed to prevent leukotriene synthesis or activity by blocking binding at the receptor level.

Absorption, Distribution and Excretion · 4 items

Rapidly and almost completely absorbed. The absolute bioavailability is unknown.

Elimination of zileuton is predominantly via metabolism with a mean terminal half-life of 2.5 hours. The urinary excretion of the inactive N-dehydroxylated metabolite and unchanged zileuton each accounted for less than 0.5% of the dose.

1.2 L/kg

Apparent oral cl=7 mL/min/kg

Cellular LocationsCytoplasm
Applications · 5 items

DescriptionZileuton, a benzothiophene N-hydroxyurea, is the only approved inhibitor of 5-lipoxygenase. It is believed to intervene with allergic and inflammatory diseases by suppression of leukotriene (LT) biosynthesis. The compound belongs to the class of iron ligand-type inhibitors of 5-lipoxygenase that not only chelates the active site iron of the enzyme but also possesses weak-reducing properties. Zileuton is used as a type of drug for the prophylaxis and chronic treatment of asthma.

DescriptionZileuton is a reversible 5-lipoxygenase (5-LO) inhibitor. It inhibits 5-LO activity in rat basophilic leukemia-1 (RBL-1) cell supernatant with an IC50 value of 0.5 μM. Zileuton inhibits leukotriene B4 (LTB4; ) production induced by the calcium ionophore A23187 in purified human peripheral blood polymorphonuclear leukocytes (PMNLs; IC50 = 0.6 μM). Zileuton (10 mg/kg, p.o.) prevents antigen challenge-induced increases in specific lung resistance in a sheep model of asthma at 4 to 8 hours post-challenge following administration 2 hours pre-challenge. Formulations containing zileuton have been used in the prophylaxis and chronic treatment of asthma.

DescriptionZyflo was launched in the US for chronic asthma. It can be prepared in three steps from 2-acetylbenzo[b]thiophene. Zyflo is a reversible direct inhibitor of 5- lipoxgenase that is orally-active. It was able to effect a 70-100 YO reduction in LTB4, LTE4, LTD4 and LTC4. Zyflo has no effect on myeloperoxidase activity, neutrophil degranulation, mast cell histamine release or phospholipase A2 activities. It did not inhibit cyclooxygenase as witnessed by the formation of TXB2. It significantly attentuated asthmatic response to cold dry air, inhibited exercise-induce bronchoconstriction, and attenuated induced bronchospasms. Zyflo has antiinflammatory effects as witnessed by a decrease in edema, mucus production and cellular infiltration. It had a bronchodilatory effect within 2 h and increased spirometry results by 18%.

UsesAn inhibitor of 5-lipoxygenase, the initial enzyme in the biosynthesis of leukotrienes from Arachidonic Acid. Used as an antiasthmatic.

Usesgastric acid secretion inhibitor

Upstream & downstream products

Upstream raw materials

2-Acetylbenzo[b]thiopheneBorane1,4-DioxanePotassium cyanateEthanol solutionAlkyl isocyanateHydroxylamine hydrochloridePHOSGENEThianaphtheneCarbonic acid, (1-benzo[b]thien-2-ylethyl)(phenoxycarbonyl)azanyl phenyl ester

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]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
LGM Pharma1-(800)-881-8210 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
上海晶抗生物工程有限公司021-54721350 13524668266 · [email protected]
大连美仑生物技术有限公司0411-62910999 13889544652 · [email protected]
太原市瑞和丰科贸有限公司+86 351 7031519 · [email protected]
西安泽邦生物科技有限公司[email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
武汉泰易成生化药业有限公司027-88320699 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
上海泰坦科技股份有限公司4006009262 13023226327 · [email protected]
武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
上海瀚香生物科技有限公司177-54423994 17754423994 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
湖南汇百侍生物科技有限公司0731-85526065 13308475853 · [email protected]
武汉海正工贸发展有限公司027-8866 0053/88660577/88660578
上海源叶生物科技有限公司18916372613 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
Wuhan NCE Biomedical Co.,Ltd.4000-027-021 |24 +86-13986109188 | +86-15623472865 | +81-08033611988
Clearsynth Labs Limited+91-22-26355700 · [email protected]
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
南京生利德生物科技有限公司025-57798810 18652991625 · [email protected]
武汉鹏胤药业有限公司13163333255 · [email protected]
湖北威德利化学试剂有限公司186-02735115 18602735115 · [email protected]
上海宸香医药科技有限公司021-20960837 · [email protected]
Cato Research Chemicals Inc.020-81960175 · [email protected]
上海喀露蓝科技有限公司18149758185 18149758185 · [email protected]
湖北鑫源顺医药化工有限公司13971561712, 13995564702, 027-50664929 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
湖北巨胜科技有限公司027-59599241 18871490274 · [email protected]
池州凯隆进出口贸易有限公司[email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
TargetMol中国(陶术生物)021-021-33632979 15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海波以尔化工有限公司021-50182298 021-50180596 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
Henan Alfa Chemical Co., Ltd+8618339805032 · [email protected]
湖北威德利化学试剂有限公司18327179646 · [email protected]
西安美川生物科技有限公司029-89275612 +8618991951683 · [email protected]
Additional notes · 1 item

DefinitionChEBI: A member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogen at position 2 is replaced by a 1-[carbamoyl(hydroxy)amino]ethyl group. A selective 5-lipoxygenase inhibitor, it inhibits the formation of leukotrienes LTB4, LTC4, LDT , and LTE4. It is used for the management of chronic asthma.