Seratrodast (HCID 2449)

概要

Seratrodast is an organic molecular entity.

名称と識別子

優先名称: Seratrodast
IUPAC: 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
現地名: セラトロダスト
英語名: Seratrodast
分子式: C22H26O4
分子量: 354.44

名称と別名

SERATRODAST112665-43-7Bronica7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acidAbbott 73001AA-2414ABT-001Abbott-73001A-73001NSC-7596404U58JM421NBenzeneheptanoic acid, zeta-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-, (+-)-

名称をさらに表示

セラベナストセラトロダストrac-(R*)-ζ-(2,4,5-トリメチル-3,6-ジオキソ-1,4-シクロヘキサジエン-1-イル)ベンゼンヘプタン酸ブロニカrac-(R*)-7-(2,4,5-トリメチル-3,6-ジオキソ-1,4-シクロヘキサジエン-1-イル)-7-フェニルヘプタン酸セラトロダスト (JAN)CS-324BronicSeretraSerabenastCCRIS 893950MG/200MG/1G

7-(3,5,6-trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic acidseratrodastumRefChem:884908R03DX06692-169-8(+-)-7-(3,5,6-Trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic acid103185-78-0MFCD00875701

データベース識別子

CAS: 112665-43-7
PubChem CID: 2449
DTXSID: DTXSID4021397
ChEMBL: CHEMBL70972
ChEBI: CHEBI:32126
UNII: 4U58JM421N
EC Number: 692-169-8
Nikkaji: J1.633.058B

物性

構造計算による物性

XLogP: 4.4
極性表面積: 71.4 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 8
重原子数: 26
形式電荷: 0
複雑度: 633

物理化学的性質

融点: 118 · 118-120°C
沸点: 522.3 · 522.3±49.0 °C(Predicted)
比重(密度): 1.14 · 1.140±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Sealed in dry,Store in freezer, under -20°C
溶解性: クロロホルム（微量）、メタノール（微量）
酸解離定数(Pka): 4.76 · 4.76±0.10(Predicted)
外見: 黄橙色の固体。
色: 淡いオレンジから黄色
Merck: 14 · 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 データベース: 112665 · 112665-43-7(CAS DataBase Reference)

化学的性質

化学的特性Pale Orange Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H361 (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.

危険有害性情報

Hazard Classes and CategoriesRepr. 2 (100%)

安全データ

wgk: WGK 3
rtecs: DA1600050
hs_code: 2918.30.3000
Hazard Classifications: Repr. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

ATC Code · 2 件

R - Respiratory system

QR - Respiratory system

Metabolism/MetabolitesSeratrodast has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoyl]oxyoxane-2-carboxylic acid.

MeSH Pharmacological Classification · 3 件

Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.

Compounds that inhibit the action of prostaglandins.

Drugs that are used to treat asthma.

応用分野 · 2 件

用途トロンボキサンA2受容体拮抗薬気管支喘息の治療薬

説明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.

上流・下流製品情報

上流原料

(+)-10-カンファースルホン酸トリメチルヒドロキノンフェノールトリクロロ鉄(III)ヘプタン酸ボロントリフルオリド - エチルエーテルコンプレックス alpha-Hydroxy benzeneheptanoic acid トルエンテトラヒドロフラン水和物

サプライヤー50 社

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セラトロダスト

基本情報

概要