セルメチニブ硫酸塩
Selumetinib Sulfate
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基本情報
- CAS
943332-08-9- 標準SMILES
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21.O=S(=O)(O)O- InChIKey
GRKFGZYYYYISDX-UHFFFAOYSA-N- 分子式
- C17H17BrClFN4O7S
- 平均分子量
- 555.8 g/mol
- 単同位体質量
- 553.96739
概要
Selumetinib Sulfate is the sulfate salt of selumetinib, an orally active, small molecule with potential antineoplastic activity. Selumetinib is an ATP-independent inhibitor of mitogen-activated protein kinase kinase (MEK or MAPK/ERK kinase) 1 and 2. MEK 1 and 2 are dual specificity kinases that are essential mediators in the activation of the RAS/RAF/MEK/ERK pathway, are often upregulated in various cancer cells, and are drivers of diverse cellular responses, including proliferation. Inhibition of both MEK1 and 2 by selumetinib prevents the activation of MEK1/2 dependent effector proteins and transcription factors, thereby leading to an inhibition of cellular proliferation in various cancers.
名称と識別子
- 優先名称
- Selumetinib Sulfate
- IUPAC
- 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide;sulfuric acid
- 現地名
- セルメチニブ硫酸塩
- 英語名
- Selumetinib Sulfate
- 分子式
- C17H17BrClFN4O7S
- 分子量
- 555.76
名称と別名
Selumetinib sulfate943332-08-9AZD-6244 hydrogen sulfateSelumetinib sulphateAZD-6244 Hyd-SulfateAZD6244 HYDROGEN SULFATEUNII-807ME4B7IJ807ME4B7IJAzd6244 hydrogen sulphateAzd-6244 hydrogen sulphateDTXSID402414305-((4-Bromo-2-Chlorophenyl)amino)-4-Fluoro-N-(2-Hydroxyethoxy)-1-Methyl-1H-Benzimidazole-6-Carboxamide Sulfate
名称をさらに表示
セルメチニブ硫酸塩セルメチニブ硫酸塩 (JAN)Smetinib sulfateARRY-142886 sulfateSelumetinib sulfate，AZD-6244Selumetinib sulfate (AZD6244 sulfate)5-((4-Bromo-2-chlorophenyl)amino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzo[d]imidazole-6-carboxamide sulfate6-(4-bromo-2-chlorophenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid (2-hydroxyethoxy)amide hydrogen sulphate
5-((4-Bromo-2-Chlorophenyl)amino)-4-Fluoro-N-(2-Hydroxyethoxy)-1-Methyl-1H-Benzimidazole-6-Carboxamide SulphateRefChem:58515DTXCID401639211H-Benzimidazole-6-Carboxamide, 5-((4-Bromo-2-Chlorophenyl)Amino)-4-Fluoro-N-(2-Hydroxyethoxy)-1-Methyl-, Sulfate (1:1)1H-BENZIMIDAZOLE-6-CARBOXAMIDE, 5-((4-BROMO-2-CHLOROPHENYL)AMINO)-4-FLUORO-N-(2-HYDROXYETHOXY)-1-METHYL-, SULPHATE (1:1)1h-Benzimidazole-6-Carboxamide,5-((4-Bromo-2-Chlorophenyl)Amino)-4-Fluoro-N-(2-Hydroxyethoxy)-1-Methyl-, Sulphate (1:1)5-((4-Bromo-2-chlorophenyl)amino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide monosulfateSelumetinib (sulfate)
物性
構造計算による物性補完中
- 極性表面積
- 171 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 10
- 回転可能結合数
- 6
- 重原子数
- 32
- 形式電荷
- 0
- 複雑度
- 604
実験および物理化学的性質
Human Drugs
FDA approved drugs -> Active ingredient
EMA approved medicines: Human medicine (Orphan designations)
FDA approved drugs -> Active ingredient
物理化学的性質
- 貯蔵温度
- -20 °C · Store at -20°C
- 溶解性
- 50 mg/mL · DMSO: 50 mg/mL (89.97 mM); Water: < 0.1 mg/mL (insoluble)
- 外見
- Solid
- 色
- Light yellow to yellow
- InChIKey
- GRKFGZYYYYISDX-UHFFFAOYSA-N
- SMILES
- S(O)(O)(=O)=O.N(C1C=CC(Br)=CC=1Cl)C1C(=C2N=CN(C)C2=CC=1C(=O)NOCCO)F
- CAS データベース
- 943332 · 943332-08-9
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
Danger
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P203, P260, P261, P264+P265, P272, P273, P280, P302+P352, P305+P354+P338, P317, P318, P319, P321, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 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 CategoriesSkin Sens. 1 (100%)
毒性情報
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Selumetinib sulfate
Ambiguous-DILI-concern
3
Adverse reactions
DOI:10.1016/j.drudis.2016.02.015
安全データ
- 危険有害性情報
- コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H317
化学と産業
応用分野
使用Selumetinib Sulfate (Koselugo) is a selective ATP-noncompetitive MEK1/2 inhibitor developed by Array BioPharma for the treatment of neurofibromatosis type 1 (NF1).
関連反応
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化合物ノート
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