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Isavuconazole

HCID 6918485
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
241479-67-4
표준 SMILES
C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F
InChIKey
DDFOUSQFMYRUQK-RCDICMHDSA-N
분자식
C22H17F2N5OS
평균 분자량
437.5 g/mol
단동위원소 질량
437.1121876

개요

Isavuconazole is a 1,3-thiazole that is butan-2-ol which is substituted at positions 1, 2, and 3 by 1,2,4-triazol-1-yl, 2,5-difluorophenyl, and 4-(p-cyanophenyl)-1,3-thiazol-2-yl groups, respectively. It is an antifungal drug used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as an orphan drug, an ergosterol biosynthesis inhibitor and an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is a nitrile, a tertiary alcohol, a member of 1,3-thiazoles, a difluorobenzene, a conazole antifungal drug and a triazole antifungal drug.

이름 및 식별자

우선 이름
Isavuconazole
IUPAC
4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
영어명
Isavuconazole
분자식
C22H17F2N5OS
분자량
437.47

이름 및 동의어

Isavuconazole241479-67-4isavuconazolBAL-4815BAL 4815isavuconazolum60UTO373KECHEBI:859794-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrileDTXSID20582514-(2-((2R,3R)-3-(2,5-DIFLUOROPHENYL)-3-HYDROXY-4-(1H-1,2,4-TRIAZOL-1-YL)BUTAN-2-YL)-1,3-THIAZOL-4-YL)BENZONITRILERefChem:56947
이름 더 보기
Isavuconazonium4-(2-((2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl)thiazol-4-yl)benzonitrile4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrileIsaconazoleRO 0094815IsavucozoleEsaconazoleEscaconazole
DTXCID6032069J02AC05889-355-81286730-05-9Isavuconazole [INN]4-[2-[(1R,2R)-2-(2,5-Difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]benzonitrileUNII-60UTO373KEMFCD06407745

물성

구조 계산 물성

XLogP
3.5
극성 표면적
116 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
8
회전 가능 결합 수
6
무거운 원자 수
31
형식 전하
0
복잡도
657

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15
PesticidesFungicides
Human DrugsBreast Feeding; Lactation; Milk, Human; Antifungal Agents

물리화학적 성질

녹는점
89 · 89 - 91oC
끓는 점
678 · 678.0±65.0 °C(Predicted)
밀도
1.38 · 1.38
저장 조건
2 · 2-8°C
용해도
클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태
고체
산도 계수 (pKa)
11.42 · 11.42±0.29(Predicted)
색상
미색부터 베이지까지
InChI
InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1
InChIKey
DDFOUSQFMYRUQK-RCDICMHDSA-N
SMILES
C(#N)C1=CC=C(C2=CSC([C@H](C)[C@](C3=CC(F)=CC=C3F)(O)CN3C=NC=N3)=N2)C=C1

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

독성 정보

Effects During Pregnancy and Lactation◉ Summary of Use during Lactation

안전 데이터

wgk
WGK 3
Hazard Classifications
Repr. 2
스토리지 클래스
11 - Combustible Solids

화학 및 산업

약리 정보

ATC Code · 3건

J02AC05

J - Antiinfectives for systemic use

QJ - Antiinfectives for systemic use

Protein BindingIsavuconazole is highly protein bound (greater than 99%), predominantly to albumin.
Pharmacodynamics · 1건

Isavucoanzole exhibits antifungal activity against most strains of _Aspergillus flavus, Aspergillus fumigatus, Aspergillus niger_, and Mucorales such as _Rhizopus oryzae_ and Mucormycetes species _in vivo_ and _in vitro_. In a cardiac electrophysiology study involving healthy subjects, isavuconazole induced dose-related shortening of the QTc interval but the additive effect of isavuconazole with other QTc-prolonging drug is unknown.

Mechanism of Action · 1건

Isavuconazole displays fungicidal actions by disrupting the biosynthesis of ergosterol, which is a key component of fungal cell membrane. It inhibits cytochrome P-450 dependent enzyme lanosterol 14-alpha-demethylase that mediates the conversion of lanosterol to ergosterol. The side arm of of the active isavuconazole molecule allows for greater affinity for the binding pocket in the fungal CYP51 protein by orienting the triazole ring of the molecule to engage with the heme moiety at the bottom of the binding pocket. This explains the wide antifungal spectrum of isavuconazole and possible cross-resistance to other triazoles. As a result of lanosterol 14-alpha-demethylase inhibition, toxic methylated sterol precursors such as 14-α-methylated lanosterol, 4,14-dimethylzymosterol, and 24-methylenedihydrolanosterol alter the function of fungal membrane and accumulate within the fungal cytoplasm. Depletion of ergosterol within the fungal cell membrane leads to decreased structural integrity and function of the cell membrane, inhibited fungal cell growth and replication, and ultimately cell death. Mammalian cell demethylation is less sensitive to isavuconazole inhibition. Mechanism of resistance and reduced susceptibility to isavuconazole arises from mutations in the fungal cyp51A and cyp51B genes coding for the target protein lanosterol 14-alpha-demethylase. Other multiple mechanisms leading to resistance, including changes in sterol profile and elevated efflux pump activity of fungal species, cannot be excluded.

Biological Half-Life

관련 반응

4건
반응 기록 만들기
HRID 222809 반응식
HRID 222809생성물로uspto-grants-2012_06
HRID 222810 반응식
HRID 222810생성물로uspto-grants-2012_06
HRID 379652 반응식
HRID 379652생성물로uspto-grants-2001_10
HRID 379653 반응식
HRID 379653반응물로uspto-grants-2001_10

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트

데이터베이스 식별자

CAS
241479-67-4
PubChem CID
6918485
DTXSID
DTXSID2058251
ChEMBL
CHEMBL409153
ChEBI
CHEBI:85979
UNII
60UTO373KE
EC Number
889-355-8
Nikkaji
J1.733.414J
· 1건

Based on a population pharmacokinetics analysis of healthy subjects and patients, the mean plasma half-life of isavuconazole was 130 hours. The mean half life following oral and intravenous administration of 400 mg isavuconazole was 110 and 115 hours, respectively.

Metabolism/Metabolites · 1건

Following rapid conversion of the prodrug isavuconazonium to isavuconazole via esterase-mediated hydrolysis, a number of minor metabolites were identified in addition to the active moiety itself and the inactive cleavage product of isavuconazonium. However, no individual metabolite was observed with an AUC greater than 10% of total radio-labeled material. The main enzymes involved in the metabolism of isavuconazole are CYP3A4, CYP3A5, and subsequently uridine diphosphate- glucuronosyltransferases (UGT) according to the findings of _in vivo_ and _in vitro_ studies.

FDA Pharmacological Classification · 6건

60UTO373KE

ISAVUCONAZOLE

Established Pharmacologic Class [EPC] - Azole Antifungal

Chemical Structure [CS] - Azoles

Mechanisms of Action [MoA] - Cytochrome P450 3A4 Inhibitors

Mechanisms of Action [MoA] - Organic Cation Transporter 2 Inhibitors

MeSH Pharmacological ClassificationSubstances that destroy fungi by suppressing their ability to grow or reproduce. They differ from FUNGICIDES, INDUSTRIAL because they defend against fungi present in human or animal tissues.
Absorption, Distribution and Excretion · 4건

Following oral administration of 200 mg isavuconazole, the mean peak plasma concentration (Cmax) at steady state was 7499 ng/mL. Cmax following oral administration of 600 mg isavuconazole was 20028 ng/mL. It is proposed that the Cmax at steady state is reached approximately 2–3 hours after single and multiple dosing of isavuconazole. Administration of 400 mg of oral and intravenous isavuconazole resulted in mean AUC of 189462.8 h*ng/mL and 193906.8 h*ng/mL, respectively. While isavuconazole can be administered with or without food, concurrent consumption of a high-fat meal reduced oral isavuconazole Cmax by 9% and increased AUC by 9%. The absolute bioavailability of isavuconazole following oral administration of a single dose of isavuconazole is 98%.

Following oral administration, 46.1% of total radiolabelled isavuconzaole was detected in the feces, and about 45.5% was recovered in urine. Unchanged isavuconazole in the urine was less than 1% of the total dose administered.

The mean steady state volume of distribution (Vss) was approximately 450 L following intravenous administration.

The clearance (CL) rate was 2.5 ± 1.6 L/h in patients receiving 200 mg isavuconazole orally or intravenously.

용도 및 제조

Use ClassificationFungicides
응용 분야 · 1건

개요Isavuconazonium, the water-soluble pro-drug of isavuconazole, is developed by Basilea Pharmaceutica. Isavuconazole, like other azoles, inhibits ergosterol synthesis and is a water-soluble compound with both oral and intravenous formulations. It has excellent bioavailability and a long elimination half-life, allowing for once-weekly dosing. It is the only broad-spectrum water-soluble triazole available.

공급사100 곳

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추가 설명 · 1건

정의ChEBI: Isavuconazole is a 1,3-thiazole that is butan-2-ol which is substituted at positions 1, 2, and 3 by 1,2,4-triazol-1-yl, 2,5-difluorophenyl, and 4-(p-cyanophenyl)-1,3-thiazol-2-yl groups, respectively. It is an antifungal drug used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an orphan drug. It is a member of 1,3-thiazoles, a nitrile, a difluorobenzene, a tertiary alcohol, a triazole antifungal drug and a conazole antifungal drug.