Seratrodast

CS-324 · Bronic · aa-2414 · Seretra · Bronica · ABT-001 · Serabenast · CCRIS 8939

Identifikatoren & physikalische Daten

CAS No.	112665-43-7
Summenformel	C22H26O4
Durchschnittliche Molmasse	354,4 g/mol
Monoisotopische Masse	354,18310931 g/mol
SMILES	CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIKey	ZBVKEHDGYSLCCC-UHFFFAOYSA-N
PubChem CID	2449
ChEMBL	CHEMBL70972
ChEBI	CHEBI:32126
EC No.	692-169-8
DTXSID	DTXSID4021397

Chemische & physikalische Eigenschaften

XLogP	4,4
Polarare Oberfläche (TPSA)	71,4
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	8
Schwere Atome	26
Formalladung	0
Komplexität	633
Schmelzpunkt	118-120°C
Siedepunkt	522.3±49.0 °C(Predicted)
Dichte	1.140±0.06 g/cm3(Predicted)
Lagerbedingungen	Sealed in dry,Store in freezer, under -20°C
Löslichkeit	Chloroform (Slightly), Methanol (Slightly)
pKa (Säurekonstante)	4.76±0.10(Predicted)
Aggregatzustand	Yellow-orange solid.
Farbe	Pale Orange to Yellow
Merck	14,8459
InChI	InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)
InChIKey	ZBVKEHDGYSLCCC-UHFFFAOYSA-N
SMILES	C1(C)C(=O)C(C)=C(C(C2=CC=CC=C2)CCCCCC(=O)O)C(=O)C=1C
CAS Datenbank	112665-43-7(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]P203, P280, P318, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard Classes and Categories	Repr. 2 (100%)
Wassergefährdungsklasse (WGK)	WGK 3
Zollcode	2918.30.3000
RTECS-Nr.	DA1600050
Lagerklasse	11 - Combustible Solids
Gefahrenklasse	Repr. 2

Anwendungen & Verwendung

Beschreibung

Seratrodast, a novel benzoquinone derivative, is the first thromboxane A2 (TxA2) receptor antagonist to reach the market. It is orally active for the treatment of bronchospastic disorders such as asthma. TxA2, a metabolite of the arachidonate cascade, is involved in several cardiovascular and respiratory diseases through its potent biological effects on platelet aggregation and constriction of vascular and respiratory smooth muscles. Seratrodast potently inhibits platelet aggregation and bronchoconstriction induced by a TxA2 mimic and by a variety of spasmogenic prostanoids including PGF2α, PGD2 and 9α,11β-PGF2. Seratrodast shows excellent efficacy in asthma and has been reported to be potentially useful in hyper-responsive disorder. The R-(+)- seratrodast was reported to be the active isomer.