6-[[5-(トリフルオロメチル)-4-[[3-(メチルスルホニル)ベンジル]アミノ]-2-ピリミジニル]アミノ]-3,4-ジヒドロキノリン-2(1H)-オン

PF-573228

HCID 11612883CAS 869288-64-2

部分構造検索類似構造を探す

基本情報

標準SMILES: CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
InChIKey: HESLKTSGTIBHJU-UHFFFAOYSA-N
分子式: C22H20F3N5O3S
平均分子量: 491.5 g/mol
単同位体質量: 491.12389518

名称と識別子

優先名称: PF-573228
IUPAC: 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
現地名: 6-[[5-(トリフルオロメチル)-4-[[3-(メチルスルホニル)ベンジル]アミノ]-2-ピリミジニル]アミノ]-3,4-ジヒドロキノリン-2(1H)-オン
英語名: PF 573228
分子式: C22H20F3N5O3S
分子量: 491.49

名称と別名

PF-5732283,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone3,4-Dihydro-6-((4-(((3-(methylsulfonyl)phenyl)methyl)amino)-5-(trifluoromethyl)-2-pyrimidinyl)amino)-2(1H)-quinolinoneRefChem:860477663-602-8869288-64-2PF 573228PF573228PF-2286-((4-((3-(Methylsulfonyl)benzyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)-3,4-dihydroquinolin-2(1H)-oneMFCD115199676-(4-(3-(methylsulfonyl)benzylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)-3,4-dihydroquinolin-2(1H)-one

名称をさらに表示

6-[[5-(トリフルオロメチル)-4-[[3-(メチルスルホニル)ベンジル]アミノ]-2-ピリミジニル]アミノ]-3,4-ジヒドロキノリン-2(1H)-オン3,4-ジヒドロ-6-[[4-[[[3-(メチルスルホニル)フェニル]メチル]アミノ]-5-(トリフルオロメチル)-2-ピリミジニル]アミノ]-2(1H)-キノリノン6-[(4-{[(3-メタンスルホニルフェニル)メチル]アミノ}-5-(トリフルオロメチル)ピリミジン-2-イル)アミノ]-1,2,3,4-テトラヒドロキノリン-2-オンCS-253PF-573228, >=98%PF-573228 ，S2013PF-573228[PZ0117]PF 573228 USP/EP/BPPF-573228 DISCONTINUEDPF-573228, 10 mM in DMSO

MLS006011194CHEMBL5145543,4-DIHYDRO-6-[[4-[[[3-(METHYLSULFONYL)PHENYL]METHYL]AMINO]-5-(TRIFLUOROMETHYL)-PYRIMIDIN-2-YL]AMINO]-2(1H)-QUINOLINONE6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-oneNCGC00263133-11PF-573228, >=95% (HPLC)6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1~{H}-quinolin-2-oneP4N

データベース識別子

CAS: 869288-64-2
PubChem CID: 11612883
DTXSID: DTXSID10469447
ChEMBL: CHEMBL514554
ChEBI: CHEBI:91446
EC Number: 663-602-8
Nikkaji: J2.466.074E

物性

構造計算による物性

XLogP: 3.2
極性表面積: 121 Å²
水素結合供与体数: 3
水素結合受容体数: 10
回転可能結合数: 6
重原子数: 34
形式電荷: 0
複雑度: 822

物理化学的性質

融点: 242 °C · >242°C (dec.)
比重(密度): 1.459 · 1.459
貯蔵温度: 2 · 2-8°C
溶解性: 20 mg/mL以上 · DMSO：20mg/mL以上
外見: 粉
酸解離定数(Pka): 14.3 · 14.30±0.20(Predicted)
色: ホワイトからオフホワイト
InChIKey: HESLKTSGTIBHJU-UHFFFAOYSA-N
SMILES: CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4NC(=O)CCc4c3)ncc2C(F)(F)F)c1

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral]；H319 (97.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

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

Aggregated GHS information provided per 39 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 (97.4%)；Eye Irrit. 2 (97.4%)

安全データ

wgk: 3
ridadr: UN 2811 6.1 / PGIII
risk_code: 25-36
hazard_code: T
safety_code: 26-45
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 4 件

用途強力で選択的な接着斑キナーゼ（FAK）阻害剤です（IC50 = 4 nM）。

用途強力で選択的な接着斑キナーゼ（FAK）阻害剤です（IC50 = 4 nmol/l）。

説明Focal adhesion kinases (FAKs) are non-receptor tyrosine kinases that play roles in regulating diverse processes, including cell adhesion, spreading, migration, proliferation, and apoptosis. They are overexpressed in many types of cancer. PF-573228 inhibits FAK with IC50 values of 4 and 30-100 nM for a purified recombinant catalytic fragment of FAK and in cultured cells, respectively. It is 50-250-fold selective for FAK over other protein kinases. PF-573228 can inhibit chemotactic and haptotactic migration of cells as well as prevent focal adhesion turnover.

使用A novel focal adhesion kinase inhibitor that has been shown to suppress the adverse phenotype of endocrine-resistant breast cancer cells and improve endocrine response in endocrine-sensitive cells.

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