기본 정보
- CAS
519-23-3- 표준 SMILES
Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12- InChIKey
CTSPAMFJBXKSOY-UHFFFAOYSA-N- 분자식
- C17H14N2
- 평균 분자량
- 246.31 g/mol
- 단동위원소 질량
- 246.11569845
개요
Ellipticine is a organic heterotetracyclic compound that is pyrido[4,3-b]carbazole carrying two methyl substituents at positions 5 and 11. It has a role as an antineoplastic agent and a plant metabolite. It is an organonitrogen heterocyclic compound, an organic heterotetracyclic compound, a polycyclic heteroarene and an indole alkaloid.
이름 및 식별자
- 우선 이름
- Ellipticine
- IUPAC
- 5,11-dimethyl-6H-pyrido[4,3-b]carbazole
- 영어명
- ELLIPTICINE
- 분자식
- C17H14N2
- 분자량
- 246.31
이름 및 동의어
ellipticine519-23-35,11-Dimethyl-6H-pyrido[4,3-b]carbazoleElliptisineNSC 71795NSC-71795elliptecine5,11-Dimethyl-6H-pyrido(4,3-b)carbazole117VLW7484CHEBI:4776DTXSID30199855RefChem:136522
이름 더 보기
K00071LP00531CS-1794icig770CP-3025CCG36483CCG 36483DB-052047CCG-36483LS-133282
DTXCID90122346208-264-0TCMDC-125546ICIG 770NSC71795MFCD00010524CHEMBL123MLS000028487
데이터베이스 식별자
- CAS
519-23-3- PubChem CID
- 3213
- DTXSID
DTXSID30199855- ChEMBL
CHEMBL123- ChEBI
CHEBI:4776- UNII
- 117VLW7484
- EC Number
- 208-264-0
- Nikkaji
- J6.591I
물성
구조 계산 물성
- XLogP
- 4.8
- 극성 표면적
- 28.7 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 342
실험 및 물리화학적 성질
LogP4.8
물리화학적 성질
- 녹는점
- 316 · 316-318°C
- 끓는 점
- 379.31 °C · 379.31°C (rough estimate)
- 밀도
- 1.257 · 1.257±0.06 g/cm3 (20 ºC 760 Torr)
- 굴절률
- 1.5794 · 1.5794 (estimate)
- 저장 조건
- 2 · Keep in dark place,Sealed in dry,2-8°C
- 용해도
- DMSO: 용해될 수 있다
- 물리적 상태
- 밝은 노란색 고체
- 산도 계수 (pKa)
- 16.59 · 16.59±0.40(Predicted)
- 색상
- Light yellow to yellow
- Merck
- 13 · 13,3581
- InChI
- 1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3
- InChIKey
- CTSPAMFJBXKSOY-UHFFFAOYSA-N
- SMILES
- [nH]1c2c(c4c1cccc4)c(c3c(c2C)ccnc3)C
- LogP
- 4.8 · 4.800
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, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 3 (100%)
안전 데이터
- wgk
- 3
- rtecs
- UU8825000
- ridadr
- UN 3462 6.1/PG 3
- 독성
- LD50 in mice (mg/kg): 19.5-22.4 i.v.; 178-204 orally (Rakieten)
- risk_code
- 25
- hazard_code
- T
- safety_code
- 45
- 포장분류
- III
- 위험 등급
- 6.1(b)
- Hazard Classifications
- Acute Tox. 3 Oral
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Substances that inhibit or prevent the proliferation of NEOPLASMS.
Chemical agents that uncouple oxidation from phosphorylation in the metabolic cycle so that ATP synthesis does not occur. Included here are those IONOPHORES that disrupt electron transfer by short-circuiting the proton gradient across mitochondrial membranes.
응용 분야
개요Ellipticine is an alkaloid isolated from Apocyanaceae plants that exhibits antitumor activities by intercalating into DNA and/or inhibiting DNA topoisomerase II. It forms covalent adducts in DNA after being enzymatically activated with cytochrome P450 isoforms (e.g., CYP3A4, CYP1A1, or CYP1A2) or by peroxidases in target tissues. Ellipticine has been shown to inhibit the proliferation of human breast adenocarcinoma MCF-7 cells, leukemia HL-60 and CCRF-CEM cells, neuroblastoma IMR-32, UKF-NB-3, and UKF-NB-4 cells, and U87MG glioblastoma cells with IC50 values ranging from 0.27-4.7 μM.
일반 설명A topoisomerase II inhibitor. Acts as an intercalative alkaloid that stimulates topoisomerase II-mediated DNA breakage. Is also capable of uncoupling mitochondrial oxidative phosphorylation.
공급사84 곳
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
陕西科贝莱药物研发有限公司13119135307 13119135307 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
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