1-(TERT-ブチル)-3-(4-クロロフェニル)-1H-ピラゾロ[3,4-D]ピリミジン-4-アミン

3-(4-Chlorophenyl)-1-(1,1-dimethylethyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine

HCID 4878CAS 172889-27-9

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-N
分子式: C15H16ClN5
平均分子量: 301.77 g/mol
単同位体質量: 301.1094232

名称と識別子

優先名称: 3-(4-Chlorophenyl)-1-(1,1-dimethylethyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
IUPAC: 1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
現地名: 1-(TERT-ブチル)-3-(4-クロロフェニル)-1H-ピラゾロ[3,4-D]ピリミジン-4-アミン
英語名: PP2
分子式: C15H16ClN5
分子量: 301.77

名称と別名

DTXSID602744473-(4-Chlorophenyl)-1-(1,1-dimethylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine3-(4-chlorophenyl)-1-(1,1-dimethylethyl)-1h-pyrazolo(3,4-d)pyrimidin-4-amine3-CDPPA cpdRefChem:888895DTXCID30225926172889-27-9pp21-(tert-butyl)-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-aminePP 2Src kinase inhibitor PP21-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

名称をさらに表示

1-(TERT-ブチル)-3-(4-クロロフェニル)-1H-ピラゾロ[3,4-D]ピリミジン-4-アミンCS-717AGL 1879PP2(AG 1879)PP2(AGL 1879)AG 1879,AGL 1879PP2, 10 mM in DMSOAGL 1879PP 2 (enzyme inhibitor)

AG 18791-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine4fewMFCD01568210PP-24-Amino-5-(4-chlorophenyl)-7-(t-butyl)pyrazolo[3,4-d]pyrimidine2zv9PP2 (enzyme inhibitor)

データベース識別子

CAS: 172889-27-9
PubChem CID: 4878
DTXSID: DTXSID60274447
ChEMBL: CHEMBL406845
ChEBI: CHEBI:78331
UNII: PK8JPC58XB
EC Number: 878-892-3
Nikkaji: J704.782G

物性

構造計算による物性

XLogP: 3
極性表面積: 69.6 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: 2
重原子数: 21
形式電荷: 0
複雑度: 364

物理化学的性質

沸点: 493.5 · 493.5±40.0 °C(Predicted)
比重(密度): 1.35 · 1.35±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: DMSO (最大 25mg/ml) またはエタノール (加熱すると最大 3mg/ml) に可溶。
外見: オフホワイトの無地
酸解離定数(Pka): 3.96 · 3.96±0.30(Predicted)
色: オフホワイト
安定性: 2 · 購入日から2年間安定です。この DMSO またはエタノール溶液は、-20°C で 1 か月間保存できます。
InChI: InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)
InChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-N
SMILES: C1=NC(N)=C2C(C3=CC=C(Cl)C=C3)=NN(C(C)(C)C)C2=N1

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H413 (50%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P264, P264+P265, P270, P273, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (50%)；Skin Irrit. 2 (50%)；Eye Irrit. 2 (50%)；Aquatic Chronic 4 (50%)

安全データ

ridadr: UN 2811 6.1 / PGIII
risk_code: 25
hazard_code: T
safety_code: 45
Hazard Classifications: Acute Tox. 3 Oral
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

応用分野 · 3 件

用途チロシンキナーゼの研究。

説明The Src family of non-receptor tyrosine kinases regulate cell adhesion, growth, and differentiation through activation of multiple intracellular signaling pathways. Normally inactive, Src kinases are transiently activated during mitosis and constitutively activated by abnormal mutations. PP2 is a potent, reversible, ATP-competitive, and selective inhibitor of the Src family of protein tyrosine kinases. It inhibits p56lck (IC50 = 4 nM), p59fynT (IC50 = 5 nM), Hck (IC50 = 5 nM), and Src (IC50 = 100 nM). PP2 does not significantly affect the activity of EGFR kinase (IC50 = 480 nM), JAK2 (IC50 > 50 μM), or ZAP-70 (IC50 > 100 μM). PP2 inhibits the activation of focal adhesion kinase as well as its phosphorylation at Tyr577. PP2 also inhibits anti-CD3-stimulated tyrosine phosphorylation of human T-cells with an IC50 value of 600 nM.

使用PP2 has been used:to analyze the effects of Src/focal adhesion kinase (FAK) signaling on IQ domain GTPase-activating protein 1 (IQGAP1)-mediated anoikis resistancefor Src inhibition to study its effect on epidermal growth factor receptor (EGFR) and nuclear factor erythroid 2-related factor 2 (Nrf2) phosphorylation in non-small cell lung cancer (NSCLC) cellsfor pharmacological inhibition of SRC in MDA-MB-231 breast cancer cells

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