CAS 180002-83-9 1-(2,3-Dichlorobenzoyl)-5-methoxy-2-methyl-(3-(morpholin-4-yl)ethyl)-1H-indole hydrochloride (HCID 9911463)

基本情報

CAS: 180002-83-9
標準SMILES: COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2C(=O)c1cccc(Cl)c1Cl
InChIKey: FSFZRNZSZYDVLI-UHFFFAOYSA-N
分子式: C23H24Cl2N2O3
平均分子量: 447.4 g/mol
単同位体質量: 446.11639799

概要

GW405833 is a methylindole that is 2-methyl-1H-indole substituted by 2,3-dichlorobenzoyl, 2-(morpholin-4-yl)ethyl, and methoxy groups at positions 1, 3 and 5, respectively. It is a partial agonist of the cannabinoid CB2 receptor (EC50 = 0.65 nM). It has a role as a CB2 receptor agonist, an analgesic and an anti-inflammatory agent. It is a member of benzamides, a dichlorobenzene, an aromatic ether, a methylindole, a member of morpholines and a N-acylindole.

名称と識別子

優先名称: 1-(2,3-Dichlorobenzoyl)-5-methoxy-2-methyl-(3-(morpholin-4-yl)ethyl)-1H-indole hydrochloride
IUPAC: (2,3-dichlorophenyl)-[5-methoxy-2-methyl-3-(2-morpholin-4-ylethyl)indol-1-yl]methanone
現地名: GW405833
英語名: 1-(2,3-DICHLOROBENZOYL)-5-METHOXY-2-METHYL-3-[2-(4-MORPHOLINYL)ETHYL]-1H-INDOLE
分子式: C23H24Cl2N2O3
分子量: 447.35

名称と別名

(2,3-Dichlorophenyl)[5-methoxy-2-methyl-3-[2-(4-morpholinyl)ethyl]-1H-indol-1-yl]methanone(2,3-Dichlorophenyl)(5-methoxy-2-methyl-3-(2-(4-morpholinyl)ethyl)-1H-indol-1-yl)methanoneRefChem:4203001-(2,3-Dichlorobenzoyl)-5-methoxy-2-methyl-(3-(morpholin-4-yl)ethyl)-1H-indole hydrochloride634-036-9180002-83-9GW-405833gw 405833GW405833(2,3-dichlorophenyl)(5-methoxy-2-methyl-3-(2-morpholinoethyl)-1H-indol-1-yl)methanoneL-768242(2,3-Dichloro-phenyl)-[5-methoxy-2-methyl-3-(2-morpholin-4-yl-ethyl)-indol-1-yl]-methanone

名称をさらに表示

GW405833 塩酸塩1-(2,3-ジクロロベンゾイル)-5-メトキシ-2-メチル-3-[2-(モルホリン-4-イル)エチル]-1H-インドール1-(2,3-ジクロロベンゾイル)-5-メトキシ-2-メチル-3-(2-モルホリノエチル)-1H-インドールGW405833 hydrochlorideGW 405833, 10 mM in DMSO1-(2,3-DICHLOROBENZOYL)-5-METHOXY-2-METHYL-3-[2-(4-MORPHOLINYL)ETHYL]-1H-INDOLE(2,3-Dichloro-phenyl)-[5-Methoxy-2-Methyl-3-(2-Morpholin-4-yl-ethyl)-indol-1-yl]

物性

構造計算による物性

XLogP: 5.1
極性表面積: 43.7 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: 5
重原子数: 30
形式電荷: 0
複雑度: 589

物理化学的性質

融点: 47 · 47-49℃
貯蔵温度: 2 · 2-8°C
溶解性: 10 · DMSO に 10 ～ 15 mg/ml で溶解します。約 5 mg/ml のエタノールにも溶けます。
外見: 個体
色: タン
InChI: 1S/C23H24Cl2N2O3.ClH/c1-15-17(8-9-26-10-12-30-13-11-26)19-14-16(29-2)6-7-21(19)27(15)23(28)18-4-3-5-20(24)22(18)25;/h3-7,14H,8-13H2,1-2H3;1H
InChIKey: JIQYDHDVNNFPMU-UHFFFAOYSA-N
SMILES: Cl.COc1ccc2n(c(C)c(CCN3CCOCC3)c2c1)C(=O)c4cccc(Cl)c4Cl

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P273, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 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 (97.6%)

安全データ

wgk: 3
ridadr: UN 2811 6.1/PG 3
risk_code: 25
hazard_code: T
safety_code: 45
hazard_class: 6.1
Hazard Classifications: Acute Tox. 3 OralAquatic Chronic 4
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 · 1 件

使用It is a potent and selective CB2 receptor partial agonist (EC50 = 0.65 nM; maximum inhibition = 44.6%). Binds with high affinity to both human and rat CB2 receptors and displays ~ 1200-fold selectivity over CB1 (Ki values are 3.92 and 4772 nM for human recombinant CB2 and CB1 receptors respectively). Produces potent antihyperalgesic effects in several rodent models of pain.

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Aladdin Scientific[email protected]

武汉易泰科技有限公司上海分公司18930552037 · [email protected]

安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

化合物ノート

読み込み中…

GW405833