기본 정보
- CAS
865311-47-3- 표준 SMILES
CN1CCC[C@H]1CCNC(=O)c1cn2c3c(c(N4CCC(c5cnccn5)C4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2- InChIKey
WOQIDNWTQOYDLF-CGAIIQECSA-N- 분자식
- C35H33FN6O3
- 평균 분자량
- 604.7 g/mol
- 단동위원소 질량
- 604.2598171
개요
Itarnafloxin is an organic heteropentacyclic compound that is 3H-benzo[b]pyrido[3,2,1-kl]phenoxazin-3-one substituted by 2-[(2S)-1-methylpyrrolidin-2-yl]ethanaminoacyl, fluoro, and 3-(pyrazin-2-yl)pyrrolidin-1-yl groups at positions 2, 5 and 6, respectively. It is a G-quadruplex interactive agent, previously in clinical trials for the treatment of carcinoid/neuroendocrine tumours (now discontinued). It has a role as a topoisomerase II inhibitor, an antineoplastic agent, an antimalarial and an apoptosis inducer. It is a secondary carboxamide, a phenoxazine, an organofluorine compound, an organic heteropentacyclic compound, a member of pyrazines and a N-alkylpyrrolidine.
이름 및 식별자
- 우선 이름
- Quarfloxin
- IUPAC
- 15-fluoro-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
- 영어명
- CX-3543
- 분자식
- C35H33FN6O3
- 분자량
- 604.67
이름 및 동의어
Quarfloxin865311-47-3ItarnafloxinCX-3543QuarfloxacinQuarfloxin [USAN]Itarnafloxin [INN]itarnafloxinaitarnafloxine15-fluoro-N-[2-[(2s)-1-methylpyrrolidin-2-yl]ethyl]-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamideITARNAFLOXIN [WHO-DD]8M31J5031Q
이름 더 보기
CX-3543/QuarfloxinQuarfloxin (CX-3543)Quarfloxin, 10 mM in DMSOCX 3543CX3543inhibit,CX3543,Inhibitor,Quarfloxin,CX 3543,DNA/RNA Synthesis2-(4-((R)-1-Methylpyrrolidin-2-yl)butanoyl)-6-(3-(pyrazin-2-yl)pyrrolidin-1-yl)-3H-benzo[b]pyrido[3,2,1-kl]phenoxazin-3-one
Quarfloxin (USAN)UNII-8M31J5031Q3H-BENZO(B)PYRIDO(3,2,1-KL)PHENOXAZINE-2-CARBOXAMIDE, 5-FLUORO-N-(2-((2S)-1-METHYL-2-PYRROLIDINYL)ETHYL)-3-OXO-6-(3-PYRAZINYL-1-PYRROLIDINYL)-5-FLUORO-N-(2-((2S)-1-METHYLPYRROLIDIN-2-YL)ETHYL)-3-OXO-6-(3-PYRAZIN-2-YLPYRROLIDIN-1-YL)-3H-BENZO(B)PYRIDO(3,2,1-KL)PHENOXAZINE-2-CARBOXAMIDEitarnafloxinum15-fluoro-N-(2-((2S)-1-methylpyrrolidin-2-yl)ethyl)-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-12-oxa-1-azapentacyclo(11.7.1.02,11.04,9.017,21)henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamideRefChem:1780415-Fluoro-N-(2-((2S)-1-methylpyrrolidin-2-yl)ethyl)-3-oxo-6-(3-(pyrazin-2-yl)pyrrolidin-1-yl)-3H-benzo(b)pyrido(3,2,1-kl)phenoxazine-2-carboxamide
물성
구조 계산 물성
- XLogP
- 5.1
- 극성 표면적
- 90.9 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 45
- 형식 전하
- 0
- 복잡도
- 1,150
물리화학적 성질
- 끓는 점
- 845.3 · 845.3±65.0 °C(Predicted)
- 밀도
- 1.44 · 1.44
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- DMSO에 용해됨
- 산도 계수 (pKa)
- 11.46 · 11.46±0.20(Predicted)
- 물리적 상태
- Solid
- 색상
- Light yellow to yellow
화학 및 산업
공급사26 곳
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