기본 정보
- CAS
1428-95-1- 표준 SMILES
NC(N)=NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N- InChIKey
RQQJJXVETXFINY-UHFFFAOYSA-N- 분자식
- C12H18ClN7O
- 평균 분자량
- 311.77 g/mol
- 단동위원소 질량
- 311.1261359
개요
5-(N,N-hexamethylene)amiloride is a member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a hexamethylene moiety, resulting in the formation of an azepane ring. It has a role as an antineoplastic agent, a sodium channel blocker, an apoptosis inducer and an odorant receptor antagonist. It is a member of guanidines, a monocarboxylic acid amide, an aromatic amine, an organochlorine compound, a member of pyrazines and a member of azepanes. It is functionally related to an amiloride.
이름 및 식별자
- 우선 이름
- Hexamethylene amiloride
- IUPAC
- 3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
- 현지명
- 5-(N,N-헥사메틸렌)-아밀로라이드
- 영어명
- 5-(N,N-Hexamethylene)-amiloride
- 분자식
- C12H18ClN7O
- 분자량
- 311.77
이름 및 동의어
5-(N,N-Hexamethylene)amiloride1428-95-1HexamethyleneamilorideHexamethylene amilorideHMA-5CHEBI:76400DTXSID101621883-Amino-6-chloro-5-(1-homopiperidyl)-N-(diaminomethylene)pyrazinecarboxamide5-HMARefChem:531434DTXCID7084679634-319-7
이름 더 보기
5-(N,N-헥사메틸렌)-아밀로라이드AmiloamipromizideAMILORIDE,5-(N,N-HEXAMETHYLENE)-HMA (5-(N,N-Hexamethylene)amiloride)5-(N,N-HEXAMETHYLENE)-AMILORIDE USP/EP/BP
5-(N,N-hexamethylene)-Amiloride3-amino-5-(azepan-1-yl)-N-carbamimidoyl-6-chloropyrazine-2-carboxamideN,N-HEXAMETHYLENEAMILORIDE3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamideHMASpectrum2_001669Spectrum3_001662Hexamethylene amiloride;HMA
데이터베이스 식별자
- CAS
1428-95-1- PubChem CID
- 1794
- DTXSID
DTXSID10162188
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 137 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 21
- 형식 전하
- 0
- 복잡도
- 393
실험 및 물리화학적 성질
Collision Cross Section
174.7 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
179.92 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 224 · 224-225 °C
- 밀도
- 1.63 · 1.63±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 3 mg/mL; · DMF: 3mg/mL; DMSO: 10mg/mL; DMSO:PBS (pH 7.2) (1:4): 0.2mg/mL
- 물리적 상태
- 결정성 고체
- 산도 계수 (pKa)
- 8.81 · 8.81±0.46(Predicted)
- 색상
- Light yellow to yellow
- InChI
- 1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)
- InChIKey
- RQQJJXVETXFINY-UHFFFAOYSA-N
- SMILES
- N\C(N)=N\C(=O)c1nc(Cl)c(nc1N)N2CCCCCC2
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]
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, 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. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 3 (100%)
안전 데이터
- wgk
- 3
- ridadr
- 2811
- risk_code
- 23/24/25
- hazard_code
- T
- safety_code
- 22-36/37/39-45
- 포장분류
- III
- 위험 등급
- 6.1(b)
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute 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 ClassificationSubstances that inhibit or prevent the proliferation of NEOPLASMS.
응용 분야
개요5-(N,N-hexamethylene)-Amiloride (HMA) is a derivative of amiloride with diverse biological activities. It is an allosteric antagonist of adenosine A2A receptors (Ki = 3.3 μM). HMA inhibits the cation-selective ion channel formed by the HIV-1 viral protein Vpu when used at a concentration of 50 μM, as well as budding of virus-like particles in HeLa cells expressing the HIV-1 proteins Gag and Vpu when used at a concentration of 10 μM. It also blocks the cation-selective ion channels formed by the hepatitis C virus (HCV) protein p7. HMA (40 μM) induces necrosis in and reduces the viability of MCF-7, MDA-MB-231, T47D, SK-BR-3, Met-1, and NDL breast cancer cells but not cardiomyocytes or uterine, pulmonary, and renal epithelial cells. HMA protects against post-ischemic contractile dysfunction and reduces coronary effluent creatine phosphokinase activity in a model of ischemia-reperfusion injury using isolated rat right ventricular free walls.
공급사36 곳
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
InvivoChem中国13549236410 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
郑州研德生物科技有限公司0371-63682289 15538176268 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
金克隆（北京）生物技术有限公司400-910-1997 15330005590 · [email protected]
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…