CAS 1469924-27-3 Atglistatin (HCID 71699712)

基本情報

CAS: 1469924-27-3
標準SMILES: CN(C)C(=O)Nc1cccc(-c2ccc(N(C)C)cc2)c1
InChIKey: AWOPBSAJHCUSAS-UHFFFAOYSA-N
分子式: C17H21N3O
平均分子量: 283.37 g/mol
単同位体質量: 283.1684623

概要

Atglistatin is a biphenyl that is 1,1'-biphenyl substituted by (dimethylcarbamoyl)amino and dimethylamino groups at positions 3 and 4', respectively. It is a potent inhibitor of adipose triglyceride lipase activity (IC50 = 700nM). It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor and a cardioprotective agent. It is a member of biphenyls, an aromatic amine, a member of ureas and a tertiary amino compound.

名称と識別子

優先名称: Atglistatin
IUPAC: 3-[3-[4-(dimethylamino)phenyl]phenyl]-1,1-dimethylurea
現地名: アトグリスタチン
英語名: Atglistatin
分子式: C17H21N3O
分子量: 283.37

名称と別名

Atglistatin3-[3-[4-(dimethylamino)phenyl]phenyl]-1,1-dimethylurea3-(3-(4-(dimethylamino)phenyl)phenyl)-1,1-dimethylureaRefChem:1154121469924-27-33-(4'-(Dimethylamino)-[1,1'-biphenyl]-3-yl)-1,1-dimethylureaMFCD28009494CHEMBL3823931N'-[4'-(dimethylamino)[1,1'-biphenyl]-3-yl]-N,N-dimethylurea1-[4'-(DIMETHYLAMINO)-[1,1'-BIPHENYL]-3-YL]-3,3-DIMETHYLUREAs7364AKOS026750242

名称をさらに表示

アトグリスタチンistatinCS-1024At listatinAtglistatin, >=98%Atglistatin, 10 mM in DMSOATGL Inhibitor, Atglistatin3-[4’-(Dimethylamino)-biphenyl-3-yl]-1,1-dimethylurea3-[4’-(Dimethylamino)-biphenyl-3-yl]-1,1-dimethylurea

3-(4'-(dimethylamino)biphenyl-3-yl)-1,1-dimethylurea3-[4'-(Dimethylamino)-biphenyl-3-yl]-1,1-dimethylureaAC-35213HY-15859SW220102-1EN300-1727373-[4'-(Dimethylamino)[1,1'-biphenyl]-3-yl]-1,1-dimethylureaAtglistatin?

物性

構造計算による物性

XLogP: 3.3
極性表面積: 35.6 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 21
形式電荷: 0
複雑度: 335

物理化学的性質

融点: 165 · 165-167 °C
沸点: 498.6 · 498.6±45.0 °C(Predicted)
比重(密度): 1.135 · 1.135±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: DMSO (最大 5mg/ml) またはエタノール (加熱すると最大 5mg/ml) に可溶
外見: 粉
酸解離定数(Pka): 15.01 · 15.01±0.70(Predicted)
色: 白からベージュ
安定性: -20 °Cで最大3か月保存できます。 · DMSO溶液またはエタノール溶液で-20°Cで最大3か月保存できます。
InChI: 1S/C17H21N3O/c1-19(2)16-10-8-13(9-11-16)14-6-5-7-15(12-14)18-17(21)20(3)4/h5-12H,1-4H3,(H,18,21)
InChIKey: AWOPBSAJHCUSAS-UHFFFAOYSA-N
SMILES: CN(C)C(NC1=CC=CC(C2=CC=C(N(C)C)C=C2)=C1)=O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): 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 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 CategoriesAcute Tox. 4 (100%)

安全データ

wgk: WGK 3
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 36/37/39
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

説明Adipose triglyceride lipase (ATGL or PNPLA2) catalyzes the initial step in triglyceride hydrolysis in adipocyte and non-adipocyte lipid droplets, generating diacylglyerol. Atglistatin is a potent, selective, and competitive inhibitor of ATGL (IC50 = 0.7 μM). It does not inhibit hormone-sensitive lipase, monoglyceride lipase, pancreatic lipase, lipoprotein lipase, or other lysophospholipases. Atglistatin blocks lipolysis by ATGL in vitro, in white adipose tissue organ cultures, and in vivo. It does not affect lipolysis in ATGL knockout mice.

使用Atglistatin has been used as a selective inhibitor of adipose triglyceride lipase (ATGL).

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化合物ノート

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