基本情報
- CAS
72873-74-6- 標準SMILES
Fc1ccc(-c2nc3n(c2-c2ccncc2)CCS3)cc1- InChIKey
YOELZIQOLWZLQC-UHFFFAOYSA-N- 分子式
- C16H12FN3S
- 平均分子量
- 297.4 g/mol
- 単同位体質量
- 297.0735966
概要
6-(4-fluorophenyl)-5-pyridin-4-yl-2,3-dihydroimidazo[2,1-b]thiazole is a member of imidazoles.
名称と識別子
- 優先名称
- 6-(4-Fluorophenyl)-2,3-dihydro-5-(4-pyridinyl)imidazo(2,1-b)thiazole
- IUPAC
- 6-(4-fluorophenyl)-5-pyridin-4-yl-2,3-dihydroimidazo[2,1-b][1,3]thiazole
- 現地名
- 6-(4-フルオロフェニル)-2,3-ジヒドロ-5-(4-ピリジニル)イミダゾ[2,1-b]チアゾール
- 英語名
- 6-(4-Fluorophenyl)-2,3-dihydro-5-(4-pyridinyl)imidazo[2,1-b]thiazole dihydrochloride
- 分子式
- C16H12FN3S
- 分子量
- 297.35
名称と別名
skf-8600272873-74-6Skf 860026-(4-Fluorophenyl)-2,3-dihydro-5-(4-pyridinyl)imidazo(2,1-b)thiazoleSKF860029R6QDF1UO74-[6-(4-fluorophenyl)-2H,3H-imidazo[2,1-b][1,3]thiazol-5-yl]pyridineSK&F-86002DTXSID70223168Imidazo(2,1-b)thiazole, 6-(4-fluorophenyl)-2,3-dihydro-5-(4-pyridinyl)-KSF-86002Imidazo[2,1-b]thiazole, 6-(4-fluorophenyl)-2,3-dihydro-5-(4-pyridinyl)-
名称をさらに表示
4-(4-ピリジル)-5-(4-フルオロフェニル)-2,3-ジヒドロ-1-チア-3a,6-ジアザペンタレン6-(4-フルオロフェニル)-2,3-ジヒドロ-5-(4-ピリジニル)イミダゾ[2,1-b]チアゾール5-(4-ピリジル)-6-(4-フルオロフェニル)-2,3-ジヒドロイミダゾ[2,1-b]チアゾール4-[6-(4-フルオロフェニル)-2H,3H-イミダゾ[2,1-b][1,3]チアゾール-5-イル]ピリジンCS-1711SKF 86002 DIHYDROCHLORIDESKF-86002 - CAS 72873-74-6 - Calbiochem6-(4-fluorophenyl)-5-(pyridin-4-yl)-2,3-dihydroiMidazo[2,1-b]thi5-(4-Pyridyl)-6-(4-fluorophenyl)-2,3-dihydroimidazo[2,1-b]thiazole6-(4-FLUOROPHENYL)-2,3-DIHYDRO-5-(4-PYRIDYL)IMIDAZO[2,1-B]THIAZOLE
物性
構造計算による物性
- XLogP
- 2.9
- 極性表面積
- 56 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 4
- 回転可能結合数
- 2
- 重原子数
- 21
- 形式電荷
- 0
- 複雑度
- 355
物理化学的性質
- 融点
- 189 · 189-190 °C(lit.)
- 沸点
- 476.1 · 476.1±55.0 °C(Predicted)
- 比重(密度)
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- 貯蔵温度
- 2 · Keep in dark place,Sealed in dry,2-8°C
- 溶解性
- 9 mg/mL、可溶 · DMSO: 9 mg/mL、可溶
- 外見
- 個体
- 酸解離定数(Pka)
- 4.36 · 4.36±0.10(Predicted)
- 色
- オフホワイト
- InChI
- InChI=1S/C16H12FN3S/c17-13-3-1-11(2-4-13)14-15(12-5-7-18-8-6-12)20-9-10-21-16(20)19-14/h1-8H,9-10H2
- InChIKey
- YOELZIQOLWZLQC-UHFFFAOYSA-N
- SMILES
- S1CCN2C(C3C=CN=CC=3)=C(C3=CC=C(F)C=C3)N=C12
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 38 reports by companies from 1 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
- hs_code
- 2934999090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
MeSH Pharmacological Classification
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 or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
応用分野
説明SKF 86002 is an anti-inflammatory agent. It inhibits rat seminal vesicle prostaglandin H2 (PGH2) synthase (IC50 = 120 μM), as well as prostanoid production by rat basophilic leukemia (RBL-1) cells and human monocytes (IC50s = 70 and 1 μM, respectively). SKF 86002 inhibits leukotriene B4 (LTB4) and LTC4 production induced by A23187 in human neutrophils and monocytes, respectively (IC50 = 20 μM for both). It also inhibits LPS-induced IL-1 production in human monocytes (IC50 = 1.3 μM). SKF 86002 (10, 30, and 90 mg/kg) reduces hindleg volume in rat models of adjuvant- or collagen-induced arthritis. It also decreases serum levels of TNF-α and increases survival in a mouse model of LPS and galactosamine-induced endotoxic shock when administered at a dose of 100 mg/kg.
使用SKF 86002 is an inhibitor of p53, Cox, and 5-LO.
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化合物ノート
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