Daltroban
기본 정보
- CAS
79094-20-5- 표준 SMILES
O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1- InChIKey
IULOBWFWYDMECP-UHFFFAOYSA-N- 분자식
- C16H16ClNO4S
- 평균 분자량
- 353.8 g/mol
- 단동위원소 질량
- 353.04885667
개요
Daltroban is a small molecule drug. Daltroban has a monoisotopic molecular weight of 353.05 Da.
이름 및 식별자
- 우선 이름
- Daltroban
- IUPAC
- 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]acetic acid
- 영어명
- Daltroban
- 분자식
- C16H16ClNO4S
- 분자량
- 353.82
이름 및 동의어
DALTROBAN79094-20-5BM-13505DaltrobanumSKF-96148SKF 961482-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]acetic acidBM 13.505SK&F 96148DTXSID6046501S25VDY08ZCSKF96148
이름 더 보기
Daltroban USP/EP/BPDatelliptiumChlorideDaltroban >98% (HPLC)Daltroban, 10 mM in DMSO4-[2-(4-Chlorobenzene-sulfonamido)ethyl]benzeneacetic acid4-[2-[(4-CHLOROPHENYLSULFONYL)AMINO]ETHYL]BENZENEACETIC ACID2-[4-[2-(4-chlorophenyl)sulfonylaminoethyl]phenyl]acetic acid
BM13505DTXCID40265012-(4-(2-((4-chlorophenyl)sulfonylamino)ethyl)phenyl)acetic acid4-(2-(4-Chlorophenylsulfonylamino)ethyl)phenylacetic acid4-(2-(4-Chlorobenzenesulfonylamino)ethyl)benzeneacetic acidRefChem:585160635-983-0BM 13505
데이터베이스 식별자
- CAS
79094-20-5- PubChem CID
- 54343
- DTXSID
DTXSID6046501- ChEMBL
CHEMBL71685- UNII
- S25VDY08ZC
- EC Number
- 635-983-0
- Nikkaji
- J153.943D
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 91.9 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 475
물리화학적 성질
- 녹는점
- 132.5 · 132.5-137.4 °C(lit.)
- 끓는 점
- 555.3 · 555.3±60.0 °C(Predicted)
- 밀도
- 1.378 · 1.378±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 22 mg/mL,에 · DMSO: 22mg/mL,에 용해됨
- 산도 계수 (pKa)
- 4.33 · 4.33±0.10(Predicted)
- 물리적 상태
- 고체
- 색상
- 하얀색
- InChI
- InChI=1S/C16H16ClNO4S/c17-14-5-7-15(8-6-14)23(21,22)18-10-9-12-1-3-13(4-2-12)11-16(19)20/h1-8,18H,9-11H2,(H,19,20)
- InChIKey
- IULOBWFWYDMECP-UHFFFAOYSA-N
- SMILES
- C1(CC(O)=O)=CC=C(CCNS(C2=CC=C(Cl)C=C2)(=O)=O)C=C1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (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)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Agents that suppress immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-CELLS or by inhibiting the activation of HELPER CELLS. While immunosuppression has been brought about in the past primarily to prevent rejection of transplanted organs, new applications involving mediation of the effects of INTERLEUKINS and other CYTOKINES are emerging.
Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.
응용 분야
개요Daltroban (BM 13505, SKF 96148), a specific thromboxane A2 receptor antagonist, was studied as an antithrombotic agent. Daltroban increases intracellular calcium in vascular smooth muscle cells. Daltroban shows a protective effect in reperfusion injury. The drug was licensed to Smith Kline Beecham and underwent phase III clinical trials in the UK and Germany as an antithrombotic agent but did not enter clinical trials in the USA. Besides, вaltroban was investigated in patients with an ischemic heart disorder. However, the development of daltroban has been discontinued.
용도Daltroban can be used as a2 receptor to target adipose-derived stem cell for treating ischemic diseases.
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