Daltroban
Grundinformationen
- CAS
79094-20-5- Standard-SMILES
O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1- InChIKey
IULOBWFWYDMECP-UHFFFAOYSA-N- Summenformel
- C16H16ClNO4S
- Durchschnittliche Molmasse
- 353,8 g/mol
- Monoisotopische Masse
- 353,04885667
Überblick
Daltroban is a small molecule drug. Daltroban has a monoisotopic molecular weight of 353.05 Da.
Namen und Bezeichner
- Bevorzugter Name
- Daltroban
- IUPAC
- 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]acetic acid
- Englischer Name
- Daltroban
- Summenformel
- C16H16ClNO4S
- Molmasse
- 353.82
Namen und Synonyme
DALTROBAN79094-20-5BM-13505DaltrobanumSKF-96148SKF 961482-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]acetic acidBM 13.505SK&F 96148DTXSID6046501S25VDY08ZCSKF96148
Weitere Namen anzeigen
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
Datenbank-Bezeichner
- CAS
79094-20-5- PubChem CID
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,9
- Polarare Oberfläche (TPSA)
- 91,9 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 23
- Formalladung
- 0
- Komplexität
- 475
Physikochemische Eigenschaften
- Schmelzpunkt
- 132.5 · 132.5-137.4 °C(lit.)
- Siedepunkt
- 555.3 · 555.3±60.0 °C(Predicted)
- Dichte
- 1.378 · 1.378±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- Löslichkeit
- 22 mg/mL, · DMSO: 22 mg/mL, soluble
- pka
- 4.33 · 4.33±0.10(Predicted)
- Aggregatzustand
- A solid
- Farbe
- white
- 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 Datenbank
- 79094 · 79094-20-5(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
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.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
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.
Anwendungen
BeschreibungDaltroban (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.
VerwendenDaltroban can be used as a2 receptor to target adipose-derived stem cell for treating ischemic diseases.
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