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他莫西芬
规格或纯度:
分析标准品,≥99.0% (HPLC)
- CAS编号: 10540-29-1
- 分子式: C26H29NO
- 分子量: 371.51
- EC号: 234-118-0
- MDL号: MFCD00010454
- PubChem编号: 2733526
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基本描述
| 规格或纯度 | 分析标准品,≥99.0% (HPLC) |
|---|---|
| 英文名称 | Tamoxifen |
| 别名 | 三苯氧胺 |
| 英文别名 | (Z)-1-(p-Dimethylaminoethoxyphenyl)-1,2-diphenyl-1-butene; trans-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethylamine; (Z)-1-(4-Dimethylaminoethoxyphenyl)-1,2-diphenyl-1-butene |
| 生化机理 | 蛋白激酶 C 抑制剂。诱发人类恶性神经胶质瘤细胞系的细胞凋亡。他莫昔芬及其代谢产物 4-羟基他莫昔芬是选择性雌激素反应调节剂 (SERM)，在乳腺中用作雌激素拮抗剂。阻止乳腺肿瘤细胞中雌二醇刺激的 VEGF 的产生。 |
| 储存温度 | 2-8°C储存 |
| 运输条件 | 冰袋运输 |
| 产品介绍 |
他莫昔芬是一种选择性雌激素反应调节剂（SERM）、蛋白激酶C抑制剂和抗血管生成因子。他莫昔芬是一种前药，可通过细胞色素P450的异构体CYP2D6和CYP3A4代谢成活性代谢产物4-羟基三苯氧胺（4-OHT）和内啡肽。在乳腺癌中，他莫昔芬针对ERBB2的基因阻遏活性依赖于PAX2。在乳腺肿瘤细胞中阻断雌二醇刺激的VEGF的产生。 Tamoxifen is a selective estrogen response modifier (SERM), protein kinase C inhibitor and anti-angiogenetic factor. Tamoxifen is a prodrug that is metabolized to active metabolites 4-hydroxytamoxifen (4-OHT) and endoxifen by cytochrome P450 isoforms CYP2D6 and CYP3A4. In breast cancer, the gene repressor activity of tamoxifen against ERBB2 is dependent upon PAX2. Blocks estradiol-stimulated VEGF production in breast tumor cells. |
名称和标识符
| EC号 | 234-118-0 |
|---|---|
| IUPAC Name | 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine |
| INCHI | InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- |
| InChi Key | NKANXQFJJICGDU-QPLCGJKRSA-N |
| Canonical SMILES | CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3 |
| 分子式 |
C26H29NO |
| 关联CAS | 10540-29-1,54965-24-1 (citrate) |
| NSC Number | 727681 |
| UNII | 094ZI81Y45 |
| PubChem CID | 2733526 |
| 分子量 | 371.51 |
数据库链接
| PubChem CID | 2733526 |
|---|---|
| ChEBI | CHEBI:41774 |
| ChEMBL Ligand | CHEMBL83 |
| DrugBank Ligand | DB00675 |
| BindingDB Ligand | 20607 |
| Wikipedia | Tamoxifen |
| CAS Registry No. | 10540-29-1 |
| NURSA Ligand | 10.1621/84RTZ5I395 |
| RCSB PDB Ligand | CTX |
| DrugCentral Ligand | 2561 |
| GPCRdb Ligand | tamoxifen |
化学和物理性质
| 敏感性 | 对光线敏感 |
|---|
安全信息
| 象形图 |
Health Hazard 
Environmental Hazard 
Harmful |
|---|---|
| 信号词 | Danger |
| 危险声明 |
H302: Harmful if swallowed H400: Very toxic to aquatic life H410: Very toxic to aquatic life with long lasting effects H372: Causes damage to organs through prolonged or repeated exposure H360: May damage fertility or the unborn child H350: May cause cancer H362: May cause harm to breast-fed children |
| 预防措施声明 | P273,P280,P405,P501,P264,P260,P270,P391,P330,P263,P203,P301+P317,P318,P319 |
| WGK Germany | 3 |
| RTECS | KR5919600 |
靶标
| Target ID | 221 | ||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 名称 | GPER | ||||||||||||||||||||||||
| 缩写名 | SHP2 | ||||||||||||||||||||||||
| 家族 | G protein-coupled estrogen receptor | ||||||||||||||||||||||||
| 别名 | A2a | ||||||||||||||||||||||||
| 基因和蛋白信息 |
|
||||||||||||||||||||||||
| RefSeq Protein | NP_598257 (Rn) , NP_001496 (Hs) , NP_084047 (Mm) | ||||||||||||||||||||||||
| UniProtKB | O08878 (Rn) , Q99527 (Hs) , Q8BMP4 (Mm) | ||||||||||||||||||||||||
| OMIM | 601805 (Hs) | ||||||||||||||||||||||||
| RefSeq Nucleotide | NM_001505 (Hs) , NM_133573 (Rn) , NM_029771 (Mm) | ||||||||||||||||||||||||
| Entrez Gene | 2852 (Hs) , 171104 (Rn) , 76854 (Mm) | ||||||||||||||||||||||||
| Ensembl Gene | ENSG00000164850 (Hs) , ENSMUSG00000053647 (Mm) , ENSRNOG00000001287 (Rn) | ||||||||||||||||||||||||
| Protein GI | 19424262 (Rn) , 148228791 (Hs) , 254588034 (Mm) | ||||||||||||||||||||||||
| GPCRdb | gper1_human (Hs) , gper1_mouse (Mm) , gper1_rat (Rn) | ||||||||||||||||||||||||
| UniProtKB ID/Entry name | GPER1_HUMAN (Hs) , GPER1_MOUSE (Mm) , GPER1_RAT (Rn) | ||||||||||||||||||||||||
| ChEMBL Target | CHEMBL5872 (Hs) , CHEMBL3309103 (Rn) |
| Target ID | 620 | ||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 名称 | Estrogen receptor-α | ||||||||||||||||||||||||
| 缩写名 | SHP2 | ||||||||||||||||||||||||
| 家族 | 3A. Estrogen receptors | ||||||||||||||||||||||||
| 别名 | EBI-1 | ||||||||||||||||||||||||
| 基因和蛋白信息 |
|
||||||||||||||||||||||||
| Entrez Gene | 2099 (Hs) , 24890 (Rn) , 13982 (Mm) | ||||||||||||||||||||||||
| OMIM | 133430 (Hs) | ||||||||||||||||||||||||
| UniProtKB | P03372 (Hs) , P06211 (Rn) , P19785 (Mm) | ||||||||||||||||||||||||
| RefSeq Nucleotide | NM_001122741 (Hs) , NM_012689 (Rn) , NM_007956 (Mm) | ||||||||||||||||||||||||
| RefSeq Protein | NP_000116 (Hs) , NP_031982 (Mm) , NP_036821 (Rn) | ||||||||||||||||||||||||
| Ensembl Gene | ENSG00000091831 (Hs) , ENSMUSG00000019768 (Mm) , ENSRNOG00000019358 (Rn) | ||||||||||||||||||||||||
| Orphanet | 121614 (Hs) | ||||||||||||||||||||||||
| Protein GI | 170295804 (Hs) , 6679695 (Mm) , 6978815 (Rn) | ||||||||||||||||||||||||
| NURSA Receptor | 10.1621/E7Q6ROD13W (Hs) | ||||||||||||||||||||||||
| DrugBank Target | P03372 (Hs) | ||||||||||||||||||||||||
| CATH/Gene3D | 3.30.50.10 (N/A) | ||||||||||||||||||||||||
| ChEMBL Target | CHEMBL3065 (Mm) , CHEMBL2724 (Rn) , CHEMBL206 (Hs) |
| Target ID | 621 | ||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 名称 | Estrogen receptor-β | ||||||||||||||||||||||||
| 缩写名 | SHP2 | ||||||||||||||||||||||||
| 家族 | 3A. Estrogen receptors | ||||||||||||||||||||||||
| 别名 | EBI-1 | ||||||||||||||||||||||||
| 基因和蛋白信息 |
|
||||||||||||||||||||||||
| Entrez Gene | 2100 (Hs) , 25149 (Rn) , 13983 (Mm) | ||||||||||||||||||||||||
| OMIM | 601663 (Hs) | ||||||||||||||||||||||||
| UniProtKB | Q92731 (Hs) , Q62986 (Rn) , O08537 (Mm) | ||||||||||||||||||||||||
| RefSeq Nucleotide | NM_001040276 (Hs) , NM_012754 (Rn) , NM_207707 (Mm) , NM_010157 (Mm) | ||||||||||||||||||||||||
| RefSeq Protein | NP_001428 (Hs) , NP_997590 (Mm) , NP_036886 (Rn) | ||||||||||||||||||||||||
| Ensembl Gene | ENSG00000140009 (Hs) , ENSMUSG00000021055 (Mm) , ENSRNOG00000005343 (Rn) | ||||||||||||||||||||||||
| Protein GI | 6978817 (Rn) , 46877096 (Mm) , 333609295 (Hs) | ||||||||||||||||||||||||
| NURSA Receptor | 10.1621/X1RBUUJU1Z (Hs) | ||||||||||||||||||||||||
| DrugBank Target | Q92731 (Hs) | ||||||||||||||||||||||||
| CATH/Gene3D | 3.30.50.10 (N/A) | ||||||||||||||||||||||||
| ChEMBL Target | CHEMBL3021 (Rn) , CHEMBL2995 (Mm) , CHEMBL242 (Hs) |
关联配体
| Ligand ID | 1016 |
|---|---|
| 名称 | tamoxifen |
| 别名 | Nolvadex® |
| 类别 | Synthetic organic |
| 学名 | 2-[4-[(Z)-1,2-di(phenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine |
| 生物活性评价 | Tamoxifen is one of a number of drugs that are cationic amphiphilic in nature, for which anti-SARS-CoV-2 activity has been identified in drug repurposing screens. Tummino et al. (2021; bioRxiv preprint PMID: 33791693 target="_blank") suggest that this antiviral activity is most likely a result of the drug promoting phospholipidosis via disruption of lipid homeostasis. |
| 评价 |
Tamoxifen can be classed as a mixed agonist/antagonist of the estrogen -α and -β receptors, as its activity depends on the tissue in which the receptor is expressed. ChEMBL classify this compound as an ERα modulator, while it is described as a selective estrogen receptor modulator by Burris et al. in their 2013 review |
参考文献
| 1. Burris TP, Solt LA, Wang Y, Crumbley C, Banerjee S, Griffett K, Lundasen T, Hughes T, Kojetin DJ. (2013) Nuclear receptors and their selective pharmacologic modulators.. Pharmacol Rev, 65 (2): (710-78). [PMID:23457206] |
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