Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Sertaconazole
SERTACONAZOLE · Sertaconazole nitrate · eno · (RS)-1-(2-((7-chloro-1-benzothiophen-3-yl)methoxy)-2-(2,4-dichlorophenyl)ethyl) -1H-imidazole · Zalain · FI-7056 · fi-7045 · Dermofix
식별자 및 물리적 특성
| CAS No. | 99592-32-2 |
|---|---|
| 분자식 | C20H15Cl3N2OS |
| 평균 분자량 | 437.8 g/mol |
| 단동위원소 질량 | 435.99706714 g/mol |
| SMILES | Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1 |
| InChIKey | JLGKQTAYUIMGRK-UHFFFAOYSA-N |
| PubChem CID | 65863 |
| ChEMBL | CHEMBL1201196 |
| ChEBI | CHEBI:83682 |
| EC No. | 841-355-9 |
| DTXSID | DTXSID0048551 |
화학 및 물리적 성질
| XLogP | 6.3 |
|---|---|
| 극성 표면적 | 55.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 27 |
| 형식 전하 | 0 |
| 복잡도 | 488 |
| 의약품 | Pharmaceuticals |
| LogP(분배 계수) | 6.2 |
| 용해도 | Practically insoluble6.37e-03 g/LDMSO(약간 용해됨), 메탄올(약간 용해됨) |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Physical Description | Solid |
| 녹는점 | 146-147° |
| 끓는 점 | 614.1±55.0 °C(Predicted) |
| 밀도 | 1.43±0.1 g/cm3(Predicted) |
| 저장 조건 | Refrigerator |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 6.68±0.12(Predicted) |
| 색상 | 흰색에서 연한 노란색 |
| InChI | InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 |
| InChIKey | JLGKQTAYUIMGRK-UHFFFAOYSA-N |
| SMILES | C1N(CC(OCC2=CSC3=C(Cl)C=CC=C32)C2=CC=C(Cl)C=C2Cl)C=CN=1 |
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 노출 경로 | Bioavailability is negligible. |
| 독성 요약 | Sertaconazole interacts with 14-&alphademethylase, a cytochrome P-450 enzyme necessary to convert lanosterol to ergosterol. As ergosterol is an essential component of the fungal cell membrane, inhibition of its synthesis results in increased cellular permeability causing leakage of cellular contents. Sertaconazole may also inhibit endogenous respiration, interact with membrane phospholipids, inhibit the transformation of yeasts to mycelial forms, inhibit purine uptake, and impair triglyceride and/or phospholipid biosynthesis. |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| 신호 어 | Warning |
| 유해·위험 문구 | 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H315 |
용도
개요
Sertaconazole has been developed and launched for the treatment of dermatological fungal infections by Ferrer Internacional S. A. Mylan received FDA approval for sertaconazole nitrate cream for the treatment of athlete's foot (tinea pedis) at the end of 2003.
용도
An imidazole antifungal agent, inhibits the synthesis of ergosterol, an essential cell wall component of fungi.