ダルトロバン
Daltroban
基本情報
- CAS
79094-20-5- 標準SMILES
O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1- InChIKey
IULOBWFWYDMECP-UHFFFAOYSA-N- 分子式
- C16H16ClNO4S
- 平均分子量
- 353.8 g/mol
- 単同位体質量
- 353.04885667
概要
Daltroban is a small molecule drug. Daltroban has a monoisotopic molecular weight of 353.05 Da.
名称と識別子
- 優先名称
- Daltroban
- IUPAC
- 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]acetic acid
- 現地名
- ダルトロバン
- 英語名
- Daltroban
- 分子式
- C16H16ClNO4S
- 分子量
- 353.82
名称と別名
DALTROBAN79094-20-5BM-13505DaltrobanumSKF-96148SKF 961482-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]acetic acidBM 13.505SK&F 96148DTXSID6046501S25VDY08ZCSKF96148
名称をさらに表示
ダルトロバン4-[2-[[(4-クロロフェニル)スルホニル]アミノ]エチル]ベンゼン酢酸塩化ダテリプチウム2-{4-[2-(4-クロロベンゼンスルホンアミド)エチル]フェニル}酢酸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
データベース識別子
- CAS
79094-20-5- PubChem CID
- 54343
- DTXSID
DTXSID6046501- ChEMBL
CHEMBL71685- UNII
- S25VDY08ZC
- EC Number
- 635-983-0
- Nikkaji
- J153.943D
物性
構造計算による物性
- XLogP
- 2.9
- 極性表面積
- 91.9 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 5
- 回転可能結合数
- 7
- 重原子数
- 23
- 形式電荷
- 0
- 複雑度
- 475
物理化学的性質
- 融点
- 132.5 · 132.5-137.4 °C(lit.)
- 沸点
- 555.3 · 555.3±60.0 °C(Predicted)
- 比重(密度)
- 1.378 · 1.378±0.06 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · Store at -20°C
- 溶解性
- 22 mg/mL、可溶 · DMSO: 22 mg/mL、可溶
- 酸解離定数(Pka)
- 4.33 · 4.33±0.10(Predicted)
- 外見
- A solid
- 色
- 白い
- 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
- CAS データベース
- 79094 · 79094-20-5(CAS DataBase Reference)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
安全データ
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
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.
応用分野
説明Daltroban (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.
使用Daltroban can be used as a2 receptor to target adipose-derived stem cell for treating ischemic diseases.
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上流原料
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