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アドゼレシン

Adolezesin

HCID 357194
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基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
110314-48-2
標準SMILES
Cc1c[nH]c2c1C13CC1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6o5)ccc4[nH]1)C3=CC2=O
InChIKey
BYRVKDUQDLJUBX-UHFFFAOYSA-N
分子式
C30H22N4O4
平均分子量
502.5 g/mol
単同位体質量
502.1641052

概要

Tri-n-butylaluminum is an organoaluminum compound. Aluminum is the most abundant metal in the earth's crust and is always found combined with other elements such as oxygen, silicon, and fluorine. (L739, L740)

名称と識別子

優先名称
Adolezesin
IUPAC
N-[2-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide
現地名
アドゼレシン
英語名
ADOZELESIN
分子式
C30H22N4O4
分子量
502.52

名称と別名

AdolezesinN-[2-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamideAdozelesin (USAN/INN)CHEMBL154189orb1745197SCHEMBL19493073NCI60_004977HY-106120CS-0024896D02773T68031Q15633945
名称をさらに表示
N-[2-[[(7bR)-4,5,8,8aβ-テトラヒドロ-7-メチル-4-オキソシクロプロパ[c]ピロロ[3,2-e]インドール]-2(1H)-イルカルボニル]-1H-インドール-5-イル]-2-ベンゾフランカルボアミド(7bR,8aS)-1,2,8,8aβ-テトラヒドロ-2-[5-(ベンゾフラン-2-イルカルボニルアミノ)-1H-インドール-2-イルカルボニル]-7-メチルシクロプロパ[c]ピロロ[3,2-e]インドール-4(5H)-オンN-{2-[(1R,12S)-3-メチル-7-オキソ-5,10-ジアザテトラシクロ[7.4.0.01,12.02,6]トリデカ-2(6),3,8-トリエン-10-カルボニル]-1H-インドール-5-イル}-1-ベンゾフラン-2-カルボキサミドアドゼレシンU 73975|||Adozelesin2-Benzofurancarboxamide, N-[2-[[(7bR,8aS)-4,5,8,8a-tetrahydro-7-methyl-4-oxocyclopropa[c]pyrrolo[3,2-e]indol-2(1H)-yl]carbonyl]-1H-indol-5-yl]-
N-[2-[methyl(oxo)[?]carbonyl]-1H-indol-5-yl]benzofuran-2-carboxamide

物性

構造計算による物性

XLogP
4.4
極性表面積
111 Ų
水素結合供与体数
3
水素結合受容体数
4
回転可能結合数
3
重原子数
38
形式電荷
0
複雑度
1,090

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。

安全と保護具

Minimum Risk LevelIntermediate Oral: 1.0 mg/kg/day (L134) Chronic Oral: 1.0 mg/kg/day (L134)

毒性情報

Health Effects · 1 件

Aluminum targets the nervous system and causes decreased nervous system performance and is associated with altered function of the blood-brain barrier. The accumulation of aluminum in the body may cause bone or brain diseases. High levels of aluminum have been linked to Alzheimer's disease. A small percentage of people are allergic to aluminium and experience contact dermatitis, digestive disorders, vomiting or other symptoms upon contact or ingestion of products containing aluminium. (L739, L740)

Exposure RoutesOral (L739) ; inhalation (L739)
Toxicity Summary · 1 件

The main target organs of aluminum are the central nervous system and bone. Aluminum binds with dietary phosphorus and impairs gastrointestinal absorption of phosphorus. The decreased phosphate body burden results in osteomalacia (softening of the bones due to defective bone mineralization) and rickets. Aluminum's neurotoxicity is believed to involve several mechanisms. Changes in cytoskeletal protein functions as a results of altered phosphorylation, proteolysis, transport, and synthesis are believed to be one cause. Aluminum may induce neurobehavioral effects by affecting permeability of the blood-brain barrier, cholinergic activity, signal transduction pathways, lipid peroxidation, and impair neuronal glutamate nitric oxide-cyclic GMP pathway, as well as interfere with metabolism of essential trace elements because of similar coordination chemistries and consequent competitive interactions. It has been suggested that aluminum's interaction with estrogen receptors increases the expression of estrogen-related genes and thereby contributes to the progression of breast cancer (A235), but studies have not been able to establish a clear link between aluminum and increased risk of breast cancer (A15468). Certain aluminum salts induce immune responses by activating inflammasomes. (L739, A235, A236)

化学と産業

薬理情報

Metabolism/Metabolites · 1 件

Aluminum is poorly absorbed following either oral or inhalation exposure and is essentially not absorbed dermally. The bioavailability of aluminum is strongly influenced by the aluminum compound and the presence of dietary constituents which can complex with aluminum and enhance or inhibit its absorption. Aluminum binds to various ligands in the blood and distributes to every organ, with highest concentrations found in bone and lung tissues. In living organisms, aluminum is believed to exist in four different forms: as free ions, as low-molecular-weight complexes, as physically bound macromolecular complexes, and as covalently bound macromolecular complexes. Absorbed aluminum is excreted principally in the urine and, to a lesser extent, in the bile, while unabsorbed aluminum is excreted in the faeces. (L739)

応用分野

使用Antineoplastic.

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化合物ノート

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データベース識別子

CAS
110314-48-2
PubChem CID
357194
ChEMBL
CHEMBL154189
Signs and Symptoms · 1 件

Inhalating aluminum dust causes coughing and abnormal chest X-rays. A small percentage of people are allergic to aluminium and experience contact dermatitis, digestive disorders, vomiting or other symptoms upon contact or ingestion of products containing aluminium. (L739, L740)

Carcinogen Classification · 1 件

Not listed by IARC. IARC classified aluminum production as carcinogenic to humans (Group 1), but did not implicate aluminum itself as a human carcinogen. (L135) A link between use of aluminum-containing antiperspirants and increased risk of breast cancer has been proposed (A235), but studies have not been able to establish a clear link (A15468).