基本情報
- CAS
20229-30-5- 標準SMILES
CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2- InChIKey
RLJFTICUTYVZDG-UHFFFAOYSA-N- 分子式
- C20H24N2S2
- 平均分子量
- 356.6 g/mol
- 単同位体質量
- 356.13809112
概要
Methiothepin is a dibenzothiepine that is 10,11-dihydrodibenzo[b,f]thiepine bearing additional methylthio and 4-methylpiperazin-1-yl substituents at positions 8 and 10 respectively. Potent 5-HT2 antagonist, also active as 5-HT1 antagonist. Differentiates 5-HT1D sub-types. Also displays affinity for rodent 5-HT5B, 5-HT5A, 5-HT7 and 5-HT6 receptors (pK1 values are 6.6, 7.0, 8.4 and 8.7 respectively). It has a role as a geroprotector, an antipsychotic agent, a serotonergic antagonist and a dopaminergic antagonist. It is an aryl sulfide, a dibenzothiepine, a N-alkylpiperazine and a tertiary amino compound. It is a conjugate base of a methiothepin(2+).
名称と識別子
- 優先名称
- Methiothepin
- IUPAC
- 1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
- 現地名
- メチテピン·マレイン酸
- 英語名
- Methiothepin maleate
- 分子式
- C20H24N2S2
- 分子量
- 356.55
名称と別名
methiothepinMetitepine20229-30-5MetitepinaMetitepinumMethiotepinDTXSID2044000Ro-8-6837Maleate, Methiothepin(+-)-8-Methylthio-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin(+-)-1-(10,11-Dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methylpiperazine(+-)-10-(4-Methylpiperazinyl)-8-(methylthio)-10,11-dihydrodibenzo(b,f)thiepin
名称をさらに表示
メチテピン·マレイン酸メチオテピン·マレイン酸塩1-[10,11-ジヒドロ-8-(メチルチオ)ジベンゾ[b,f]チエピン-10-イル]-4-メチルピペラジンマレイン酸メチオテピンマレイン酸メチテピンメチオテピンメチテピンメチオテピンマレイン酸塩メチオテピン·マレイン酸2-(メチルチオ)-11-(4-メチルピペラジン-1-イル)-10,11-ジヒドロジベンゾ[b,f]チエピン1-メチル-4-[6-(メチルスルファニル)-2-チアトリシクロ[9.4.0.03,8]ペンタデカ-1(15),3,5,7,11,13-ヘキサエン-9-イル]ピペラジンMethiothepineMETITEPINE MESYLATEMethiothepin maleateMETHIOTHEPIN MESYLATE8-Methylthio-10-(4-methylpiperazino)-10,11-dihydrodibenzo[b,f]thiepine
物性
構造計算による物性
- XLogP
- 4.2
- 極性表面積
- 57.1 Ų
- 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
- 24
- 形式電荷
- 0
- 複雑度
- 410
実験および物理化学的性質
Collision Cross Section185.51 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
物理化学的性質
- 融点
- 88 · 88-89°
- 沸点
- 462.9 · 462.9±45.0 °C(Predicted)
- 比重(密度)
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- 貯蔵温度
- Store at RT
- 溶解性
- 2 O: · H2O: 13 mg/mL
- 外見
- 個体
- 酸解離定数(Pka)
- 7.95 · 7.95±0.42(Predicted)
- 色
- 白い
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 29 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 CategoriesSkin Irrit. 2 (100%)
安全データ
- wgk
- 3
化学と産業
薬理情報
MeSH Pharmacological Classification
Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or SEROTONIN RECEPTOR AGONISTS.
Agents that control agitated psychotic behavior, alleviate acute psychotic states, reduce psychotic symptoms, and exert a quieting effect. They are used in SCHIZOPHRENIA; senile dementia; transient psychosis following surgery; or MYOCARDIAL INFARCTION; etc. These drugs are often referred to as neuroleptics alluding to the tendency to produce neurological side effects, but not all antipsychotics are likely to produce such effects. Many of these drugs may also be effective against nausea, emesis, and pruritus.
応用分野
使用5HT1&2 receptor antagonist
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