基本情報
- CAS
63676-25-5- 標準SMILES
O=C(c1ccc(OCCN2CCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12- InChIKey
JLERVPBPJHKRBJ-UHFFFAOYSA-N- 分子式
- C27H25NO4S
- 平均分子量
- 459.6 g/mol
- 単同位体質量
- 459.15042928
概要
LY 117018 is a member of the class of 1-benzothiophenes that is raloxifene in which the piperidin-1-yl group has been replaced by a pyrrolidin-1-yl group. It has a role as a bone density conservation agent, an estrogen receptor modulator and an estrogen receptor antagonist. It is a member of phenols, a member of 1-benzothiophenes, a N-alkylpyrrolidine and an aromatic ketone.
名称と識別子
- 優先名称
- (6-Hydroxy-2-(4-hydroxyphenyl)benzo(b)thien-3-yl)(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)methanone
- IUPAC
- [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
- 現地名
- 2-(4-ヒドロキシフェニル)-3-[4-[2-(1-ピロリジニル)エトキシ]ベンゾイル]-1-ベンゾチオフェン-6-オール
- 英語名
- Phenethipylone
- 分子式
- C27H25NO4S
- 分子量
- 459.56
名称と別名
63676-25-5Lilly 117018LY 117018LY117018Methanone, (6-hydroxy-2-(4-hydroxyphenyl)benzo(b)thien-3-yl)(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-CHEBI:90187DTXSID80213055LY-139478(6-HYDROXY-2-(4-HYDROXYPHENYL)BENZO(B)THIEN-3-YL)(4-(2-(1-PYRROLIDINYL)ETHOXY)PHENYL)METHANONERefChem:906238DTXCID80135546PHENETHIPYLONE
名称をさらに表示
[6-ヒドロキシ-2-(4-ヒドロキシフェニル)ベンゾ[b]チオフェン-3-イル][4-[2-(1-ピロリジニル)エトキシ]フェニル]メタノン[4-[2-(ピロリジン-1-イル)エトキシ]フェニル][6-ヒドロキシ-2-(4-ヒドロキシフェニル)ベンゾ[b]チオフェン-3-イル]ケトン[6-ヒドロキシ-2-(p-ヒドロキシフェニル)ベンゾ[b]チオフェン-3-イル][4-[2-(1-ピロリジニル)エトキシ]フェニル]ケトン2-(4-ヒドロキシフェニル)-3-[4-[2-(1-ピロリジニル)エトキシ]ベンゾイル]-1-ベンゾチオフェン-6-オール2-(4-ヒドロキシフェニル)-3-{4-[2-(ピロリジン-1-イル)エトキシ]ベンゾイル}-1-ベンゾチオフェン-6-オールLY-117018,LY117018[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl][4-[2-(1-pyrrolidinyl)ethoxy]phenyl]methanone
LY-117018[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methanone9FQT7VSR3V6-Hydroxy-2-(4-hydroxyphenyl)benzo(b)thien-3-yl 4-(2-(1-pyrrolidinyl)ethoxy) phenyl ketone[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-pyrrolidin-1-ylethoxy)phenyl]methanoneLY 1394786-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl 4-[2-(1-pyrrolidinyl)ethoxy] phenyl ketone
物性
構造計算による物性
- XLogP
- 5.7
- 極性表面積
- 98.2 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 6
- 回転可能結合数
- 7
- 重原子数
- 33
- 形式電荷
- 0
- 複雑度
- 640
物理化学的性質
- 外見
- Solid
- 色
- Light yellow to yellow
化学と産業
薬理情報
MeSH Pharmacological Classification
Compounds which inhibit or antagonize the action or biosynthesis of estrogenic compounds.
A structurally diverse group of compounds distinguished from ESTROGENS by their ability to bind and activate ESTROGEN RECEPTORS but act as either an agonist or antagonist depending on the tissue type and hormonal milieu. They are classified as either first generation because they demonstrate estrogen agonist properties in the ENDOMETRIUM or second generation based on their patterns of tissue specificity. (Horm Res 1997;48:155-63)
応用分野
使用LY 117018 is an antiestrogen.
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関連反応
3 件
化合物ノート
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