Daltroban

HCID 54343CAS 79094-20-5

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Grundinformationen

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: 54343
DTXSID: DTXSID6046501
ChEMBL: CHEMBL71685
UNII: S25VDY08ZC
EC Number: 635-983-0
Nikkaji: J153.943D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 91,9 Å²
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

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 · 2 Einträge

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 · 2 Einträge

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.