| 货号 (SKU) | 包装规格 | 是否现货 | 价格 | 数量 |
|---|---|---|---|---|
| B420563-1ml |
1ml |
现货  |
|
| 英文别名 | NCGC00345797-02 | AC-30903 | Actimis | BI671800 | BI-671800 | 5-Pyrimidineacetic acid, 4,6-bis(dimethylamino)-2-((4-((4-(trifluoromethyl)benzoyl)amino)phenyl)methyl)- | 2-(4,6-bis(dimethylamino)-2-(4-(4-(trifluoromethyl)benzamido)benzyl)pyrimidin-5-yl)ace |
|---|---|
| 规格或纯度 | 10mM in DMSO |
| 英文名称 | BI-671800 |
| 生化机理 | BI-671800（AP-761，Cmpd A）是一种高度特异且强效的 Th2 细胞趋化受体同源分子（DP2/CRTH2）拮抗剂，其 PGD2 与人 CRTH2 和鼠 CRTH2 结合的 IC50 分别为 4.5 nM 和 3.7 nM。BI-671800 能小幅改善有症状的控制期哮喘患者和服用 ICS 患者的 FEV1。 |
| 储存温度 | -80℃储存 |
| 运输条件 | 超低温冰袋运输 |
| 作用类型 | 拮抗剂 |
| 作用机制 | G 蛋白偶联受体 44 拮抗剂 |
| 产品介绍 |
Information BI-671800 BI-671800 (AP-761, Cmpd A) is a highly specific and potent antagonist of chemoattractant receptor-homologous molecule on Th2 cells (DP2/CRTH2) with IC50 of 4.5 nM and 3.7 nM for PGD2 binding to human CRTH2 and murine CRTH2, respectively. BI-671800 is associated with a small improvement in FEV1 in symptomatic controller-naïve asthma patients, and in patients on ICS. Targets murine CRTH2 (Cell-free assay); human CRTH2 (Cell-free assay) 3.7 nM; 4.5 nM |
| ALogP | 4.3 |
|---|
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| 活性类型 | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 活性类型 | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 活性类型 | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 作用机制 | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | 参考文献 |
|---|
| 分子类型 | 小分子 |
|---|---|
| IUPAC Name | 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid |
| INCHI | InChI=1S/C25H26F3N5O3/c1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35) |
| InChi Key | XEOSTBFUCNZKGS-UHFFFAOYSA-N |
| Canonical SMILES | CN(C)C1=C(C(=NC(=N1)CC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(F)(F)F)N(C)C)CC(=O)O |
| Isomeric SMILES | CN(C)C1=C(C(=NC(=N1)CC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(F)(F)F)N(C)C)CC(=O)O |
| 分子量 | 501.5 |
| Reaxy-Rn | 18799793 |
| Reaxys-RN link address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18799793&ln= |
| 分子量 | 501.500 g/mol |
|---|---|
| XLogP3 | 4.300 |
| 氢键供体数Hydrogen Bond Donor Count | 2 |
| 氢键受体数Hydrogen Bond Acceptor Count | 10 |
| 可旋转键计数Rotatable Bond Count | 8 |
| 精确质量Exact Mass | 501.199 Da |
| 单同位素质量Monoisotopic Mass | 501.199 Da |
| 拓扑极表面积Topological Polar Surface Area | 98.700 Ų |
| 重原子数Heavy Atom Count | 36 |
| 形式电荷Formal Charge | 0 |
| 复杂度Complexity | 717.000 |
| 同位素原子数Isotope Atom Count | 0 |
| 定义的原子立体中心计数Defined Atom Stereocenter Count | 0 |
| 未定义的原子立体中心计数Undefined Atom Stereocenter Count | 0 |
| 定义的键立体中心计数Defined Bond Stereocenter Count | 0 |
| 未定义的键立体中心计数Undefined Bond Stereocenter Count | 0 |
| 所有立体化学键的总数The total count of all stereochemical bonds | 0 |
| 共价键合单元计数Covalently-Bonded Unit Count | 1 |
| Reaxy-Rn | 18799793 |
|---|---|
| Reaxys-RN link address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18799793&ln= |
| Concentration | 9-11（mmol/L） |
|---|---|
| Proton NMR spectrum | Conforms to Structure |
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