기본 정보
- CAS
153168-05-9- 표준 SMILES
Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1- InChIKey
KQOXLKOJHVFTRN-UHFFFAOYSA-N- 분자식
- C18H18F3N3O3
- 평균 분자량
- 381.3 g/mol
- 단동위원소 질량
- 381.13002593
개요
Pleconaril is an antiviral drug from viral capsid inhibitor class, manufactured by Schering-Plough and intended for the prevention of acute asthma exacerbations and common cold symptoms in asthmatic patients who have had exposure to picornavirus. It acts by inhibiting viral replication. The use of pleconaril has not gained approval by the U.S. Food and Drug Administration (FDA) due to the fact that it has been found to induce CYP3A enzyme activity, therefore increasing the risk for serious drug interactions.
이름 및 식별자
- 우선 이름
- Pleconaril
- IUPAC
- 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
- 현지명
- 플레코나릴
- 영어명
- PLECONARIL
- 분자식
- C18H18F3N3O3
- 분자량
- 381.35
이름 및 동의어
Pleconaril153168-05-9PicovirWin-63843VP-63843Win 63843WIN63843PleconariloDTXSID8057649VP 63843VP638433-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
이름 더 보기
플레코나릴RimiducidPleconarilisPleconaril-d4PLECONARIL USP/EP/BPPleconaril - Bio-X ?Pleconaril, 10 mM in DMSO
9H4570Q89D3-[3,5-Dimethyl-4-[3-(3-methyl-5-isoxazolyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazoleDTXCID90314383-(3,5-Dimethyl-4-(3-(3-methyl-5-isoxazolyl)propoxy)phenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole3-(3,5-dimethyl-4((3-(3-methyl-5-isoxazolyl)propyl)phenyl)-5-trifluoromethyl)-1,2,4-oxadiazole3-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-(trifluoromethyl)-1,2,4-oxadiazole3-(3,5-dimethyl-4-(3-(3-methyl-1,2-oxazol-5-yl)propoxy)phenyl)-5-(trifluoromethyl)-1,2,4-oxadiazolepleconarilum
데이터베이스 식별자
- CAS
153168-05-9- PubChem CID
- 1684
- DTXSID
물성
구조 계산 물성
- XLogP
- 4.6
- 극성 표면적
- 74.2 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 471
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
LogP3.63
물리화학적 성질
- 녹는점
- 61 · 61-62°
- 끓는 점
- 481.2 · 481.2±55.0 °C(Predicted)
- 밀도
- 1.271 · 1.271
- 저장 조건
- room temp
- 용해도
- 10 mg/mL · DMSO: ≥10mg/mL(가온)
- 산도 계수 (pKa)
- -1.33 · -1.33±0.10(Predicted)
- 물리적 상태
- 가루
- 색상
- 흰색에서 베이지색
- InChI
- 1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
- InChIKey
- KQOXLKOJHVFTRN-UHFFFAOYSA-N
- SMILES
- Cc1cc(CCCOc2c(C)cc(cc2C)-c3noc(n3)C(F)(F)F)on1
화학적 성질
Off-White Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 3 (100%)
안전 데이터
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- risk_code
- 25
- hazard_code
- T
- safety_code
- 45
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 4
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
약리 정보
ATC Code
J - Antiinfectives for systemic use
QJ - Antiinfectives for systemic use
Protein Binding>99%
Mechanism of Action
Pleconaril binds to a hydrophobic pocket in viral protein 1, the major protein which makes up the capsid (shell) of picornaviruses. This renders the viral capsid rigid and compressed and prevents the uncoating of its RNA. As a result, the virus is stopped from attaching to the host cell and causing infection.
MeSH Pharmacological Classification
Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly.
Absorption, Distribution and Excretion70% (oral)
응용 분야
용도Pleconaril has been used as a control or reference compound to assess the antiviral activities of the benzothiophene and other heteroaromatic derivatives against hRV-B14, hRV-A21 and hRV-A71.
일반 설명Pleconaril is a drug, that has antiviral activity.
공급사82 곳
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
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