基本情報
- CAS
152121-53-4- 標準SMILES
O=[N+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1- InChIKey
BGIYKDUASORTBB-UHFFFAOYSA-N- 分子式
- C20H13FN4O2
- 平均分子量
- 360.3 g/mol
- 単同位体質量
- 360.10225383
概要
PD169316 is a member of the class of imidazoles that is 1H-imidazole in which the hydrogens at positions 2, 4, and 5 are replaced by 4-nitrophenyl, 4-fluorophenyl, and pyridin-4-yl groups, respectively. It is a potent inhibitor of p38 MAP kinase (IC50 = 89 nM). It has a role as an antiviral agent and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of imidazoles, a member of pyridines, a C-nitro compound and a member of monofluorobenzenes.
名称と識別子
- 優先名称
- PD-169316
- IUPAC
- 4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]pyridine
- 現地名
- PD169316
- 英語名
- PD 169316
- 分子式
- C20H13FN4O2
- 分子量
- 360.34
名称と別名
152121-53-4PD 169316PD-169316PD1693164-(4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl)pyridine4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]pyridineGX3Y2V80CVJ1.342.800J2-(4-Nitrophenyl)-4-(4-fluorophenyl)-5-(4-pyridinyl)-1H-imidazolePD168316Pyridine, 4-(4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl)-DTXSID8042684
名称をさらに表示
CS-497PD169317PD 169316, >97%PD 169316, >=98%PD169316(hanDMSO)PD169316/PD-169316SB-203580 analogue (1)PD 169316 - CAS 152121-53-4 - Calbiochem4-[5-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-iMidazol-4-yl]pyridine
Pyridine, 4-(5-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-4-yl)-Pyridine, 4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]-RefChem:858791DTXCID60226844-(4-Fluorophenyl)-2-(4-nitrophenyl)-5-(4-pyridyl)-1H-imidazoleMFCD12405019CHEMBL17331EX-A219
物性
構造計算による物性
- XLogP
- 3.9
- 極性表面積
- 87.4 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 5
- 回転可能結合数
- 3
- 重原子数
- 27
- 形式電荷
- 0
- 複雑度
- 495
物理化学的性質
- 沸点
- 583.1 · 583.1±50.0 °C(Predicted)
- 比重(密度)
- 1.354 · 1.354±0.06 g/cm3(Predicted)
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 10 mg/mL · DMSO：>10mg/mL
- 外見
- 個体
- 酸解離定数(Pka)
- 9.09 · 9.09±0.10(Predicted)
- 色
- ライトオレンジ
- InChI
- 1S/C20H13FN4O2/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(8-4-15)25(26)27/h1-12H,(H,23,24)
- InChIKey
- BGIYKDUASORTBB-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1ccc(cc1)-c2nc(-c3ccc(F)cc3)c([nH]2)-c4ccncc4
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
Danger
H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 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 CategoriesAcute Tox. 3 (97.5%)
安全データ
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 2933399990
- risk_code
- 22-37/38-41
- hazard_code
- Xn
- safety_code
- 26-39
- Hazard Classifications
- Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- ストレージクラス
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
化学と産業
薬理情報
MeSH Pharmacological ClassificationCompounds 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p38 is a member of the mitogen-activated protein kinase (MAPK) superfamily of enzymes that play an important role in signal transduction. PD 169316 is a selective inhibitor of p38 MAPK. It inhibits p38 MAPK with an IC50 of 89 nM, whereas the IC50s are >100-fold higher for extracellular signal-regulated kinase (ERK) and >1,000-fold higher for protein kinase A (PKA) and PKCα. PD 169316 inhibits apoptosis of neuronal and non-neuronal cells deprived of specific trophic factors such as potassium or nerve growth factor.
使用PD 169316 is a highly selective, potent inhibitor of p38 MAP kinase. PD 169316 inhibits transforming growth factor β-induced Smad signaling in human ovarian cancer cells. PD 169316 acts as an an endogenous suppressor of apoptosis by mimicking CD9, a membrane tetraspanin. Studies show that PD 169316 reduces myocardial ischemia/reperfusion induced voltage-dependent anion channel(VDAC) phosphorylation
一般的な説明PD 169316 is a pyridinyl imidazole compound. It is a potential inhibitor of p38 mitogen-activated protein kinases. It also inhibits signalling transforming growth factor β (TGFβ), particularly in human ovarian cancer cells.
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