5-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methyl-3H-indol-2-one
기본 정보
- CAS
166882-70-8- 표준 SMILES
C[C@H]1C[C@@](O)(c2csc(Sc3ccc4c(c3)CC(=O)N4C)c2)CCO1- InChIKey
MQLADKMVHOOVET-HXPMCKFVSA-N- 분자식
- C19H21NO3S2
- 평균 분자량
- 375.5 g/mol
- 단동위원소 질량
- 375.09628588
개요
The drug ZD4407, an antiasthmatic developed by AstraZeneca, functions as a 5-lipoxygenase inhibitor. It entered Phase 1 clinical trials for chronic obstructive pulmonary disease (COPD) in the United Kingdom but was discontinued during this phase in March 2003
이름 및 식별자
- 우선 이름
- 5-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methyl-3H-indol-2-one
- IUPAC
- 5-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methyl-3H-indol-2-one
- 영어명
- 2H-Indol-2-one,1,3-dihydro-1-methyl-5-[[4-[(2S,4R)-tetrahydro-4-hydroxy-2-methyl-2H-pyran-4-yl]-2-thienyl]thio]-
- 분자식
- C19H21NO3S2
- 분자량
- 375.5
이름 및 동의어
166882-70-8AZD 44075-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methyl-3H-indol-2-oneUNII-2NV5BTN3UDAZD-44072NV5BTN3UDAZD4407ZD44072H-INDOL-2-ONE, 1,3-DIHYDRO-1-METHYL-5-[[4-[(2S,4R)-TETRAHYDRO-4-HYDROXY-2-METHYL-2H-PYRAN-4-YL]-2-THIENYL]THIO]-ZD-44075-(4-((2S,4R)-4-Hydroxy-2-methyloxan-4-yl)thiophen-2-yl)sulfanyl-1-methyl-3H-indol-2-one1,3-Dihydro-1-methyl-5-((4-((2S,4R)-tetrahydro-4-hydroxy-2-methyl-2H-pyran-4-yl)-2-thienyl)thio)-2H-indol-2-one
이름 더 보기
5-((4-((2S,4R)-4-hydroxy-2-methyltetrahydro-2H-pyran-4-yl)thiophen-2-yl)thio)-1-methylindolin-2-one2H-Indol-2-one,1,3-dihydro-1-methyl-5-[[4-[(2S,4R)-tetrahydro-4-hydroxy-2-methyl-2H-pyran-4-yl]-2-thienyl]thio]-
2H-Indol-2-one, 1,3-dihydro-1-methyl-5-((4-((2S,4R)-tetrahydro-4-hydroxy-2-methyl-2H-pyran-4-yl)-2-thienyl)thio)-2H-Indol-2-one, 1,3-dihydro-1-methyl-5-((4-(tetrahydro-4-hydroxy-2-methyl-2H-pyran-4-yl)-2-thienyl)thio)-, (2S-trans)-ZD 4407orb1710345SCHEMBL1445371CHEMBL4098652DTXSID50432998MQLADKMVHOOVET-HXPMCKFVSA-N
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 103 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 519
물리화학적 성질
- 끓는 점
- 665.6 · 665.6±55.0 °C(Predicted)
- 밀도
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- DMSO에 용해됨
- 산도 계수 (pKa)
- 13.68 · 13.68±0.40(Predicted)
화학 및 산업
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