2-モルホリノ-8-フェニルクロモン

2-(4-morpholinyl)-8-phenyl-4H-1-benzopyran-4-one

HCID 3973CAS 154447-36-6

基本情報

標準SMILES: O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
分子式: C19H17NO3
平均分子量: 307.3 g/mol
単同位体質量: 307.1208434

概要

LY294002 is a chromone substituted with a phenyl group at position 8 and a morpholine group at position 2. It has a role as a geroprotector, an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an autophagy inhibitor. It is a member of chromones, an organochlorine compound and a member of morpholines.

名称と識別子

優先名称: 2-(4-morpholinyl)-8-phenyl-4H-1-benzopyran-4-one
IUPAC: 2-morpholin-4-yl-8-phenylchromen-4-one
現地名: 2-モルホリノ-8-フェニルクロモン
英語名: LY 294002 Hydrochloride
分子式: C19H17NO3
分子量: 307.34

名称と別名

154447-36-6LY294002LY 2940022-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-oneLY-2940022-morpholin-4-yl-8-phenylchromen-4-one31M2U1DVIDDTXSID60426504H-1-Benzopyran-4-one, 2-(4-morpholinyl)-8-phenyl-NSC-697286SF-1101CHEBI:65329

名称をさらに表示

2-モルホリノ-8-フェニルクロモン2-モルホリノ-8-フェニル-4-オキソ-4H-1-ベンゾピランEZSOLUTION™ LY2940022-(4-モルホリニル)-8-フェニル-4H-1-ベンゾピラン-4-オン2-モルホリノ-8-フェニル-4H-1-ベンゾピラン-4-オン2-(モルホリン-4-イル)-8-フェニル-4H-クロメン-4-オンYXCS-1859SF 1101LY240092NSC 697286LY294002HClLY294002/PI3KLY 294002, 99+%LY294002 ，S1105

RefChem:458194DTXCID4022650PI3K/BET INHIBITOR LY2940022-morpholino-8-phenyl-4H-chromen-4-one2-morpholin-4-yl-8-phenyl-4H-chromen-4-oneMFCD002708812-(morpholin-4-yl)-8-phenyl-4H-chromen-4-oneUNII-31M2U1DVID

データベース識別子

CAS: 154447-36-6
PubChem CID: 3973
DTXSID: DTXSID6042650
ChEMBL: CHEMBL98350
ChEBI: CHEBI:65329
UNII: 31M2U1DVID
EC Number: 960-639-4
Nikkaji: J615.849H

物性

構造計算による物性

XLogP: 3.1
極性表面積: 38.8 Å²
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: 23
形式電荷: 0
複雑度: 463

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

LogP2.9

物理化学的性質

融点: 183 · 183-185℃
沸点: 494.6 · 494.6±45.0 °C(Predicted)
比重(密度): 1.266 · 1.266
貯蔵温度: -20 °C · Sealed in dry,Store in freezer, under -20°C
溶解性: 5 mg/mL · DMSO: >5 mg/mL
外見: 個体
酸解離定数(Pka): 0.55 · 0.55±0.20(Predicted)
色: ホワイトからオフホワイト
水溶解度: 5 mg/mlでDMSOに可溶。水に不溶 · 5mg/mlでDMSOに可溶。水に不溶
安定性: -20 °C · -20°C の DMSO 溶液で最大 4 か月間保存できます。
InChI: InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
SMILES: C1(N2CCOCC2)OC2=C(C3=CC=CC=C3)C=CC=C2C(=O)C=1
CAS データベース: 154447 · 154447-36-6

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (50%)

安全データ

wgk: 3
hs_code: 29349990
safety_code: 24-25
ストレージクラス: 10 - Combustible liquids

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 · 3 件

用途PI3キナーゼ阻害研究用。

説明LY294002 is a selective phosphatidylinositol 3-kinase (PI3K) inhibitor with a 2.7-fold greater potency than quercetin. LY294002 inhibits purified PI3K with an IC50 of 1.4 μM.

使用A potent blocker of PI 3-kinase/Akt signaling.

上流・下流製品情報

上流原料

4H-1-Benzopyran-4-one, 8-hydroxy-2-(4-morpholinyl)-1-(2-hydroxybiphenyl-3-yl)-3-morpholinopropane-1,3-dione 4-アセチルモルホリン Trifluoro-methanesulfonic acid 2-morpholin-4-yl-4-oxo-4H-chromen-8-yl ester methyl 2-hydroxy-3-phenyl-benzoate 2,3-ジヒドロキシ安息香酸メチル 2-ヒドロキシ-3-メトキシ安息香酸メチル 2,3-ジヒドロキシ安息香酸 3-メトキシサリチル酸フェニルボロン酸

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補足説明 · 1 件

定義ChEBI: LY294002 is a chromone substituted with a phenyl group at position 8 and a morpholine group at position 2. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, an autophagy inhibitor and a geroprotector. It is a member of chromones, a member of morpholines and an organochlorine compound.