(S)-N-(3-([4,5'-Bipyrimidin]-2-Ylamino)-4-Methylphenyl)-4-((3-(Dimethylamino)Pyrrolidin-1-Yl)Methyl)-3-(Trifluoromethyl)Benzamide (S)-N-(3-([4,5'-联嘧啶]-2-基氨基)-4-甲苯基)-4-((3-(二甲氨基)吡咯烷-1-基)甲基)-3-(三氟甲基)苯甲酰胺
CAS 859212-16-1 MFCD59212161
化学结构图
SMILES: CN(C)[C@@H]1CN(CC2C=CC(=CC=2C(F)(F)F)C(=O)NC2=CC(NC3N=C(C=CN=3)C3C=NC=NC=3)=C(C)C=C2)CC1 |&1:3|
化学属性
| Mol. Weight | 576.61 |
|---|---|
| Mol. Formula | C30H31F3N8O |
| Appearance | white solid powder |
| Solubility | Soluble in DMSO, not in water |
别名和识别编码
| CAS Number | 859212-16-1 |
|---|---|
| Chemical Name | (S)-N-(3-([4,5'-Bipyrimidin]-2-Ylamino)-4-Methylphenyl)-4-((3-(Dimethylamino)Pyrrolidin-1-Yl)Methyl)-3-(Trifluoromethyl)Benzamide |
| Synonym | INNO 406 INNO406; INNO-406; INNO 406; NS187; NS-187; NS 187; Bafetinib. N-[3-([4,5'-Bipyrimidin]-2-ylamino)-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)-1-pyrrolidinyl]methyl]-3-(trifluoromethyl)benzamide NS 187 |
| Chemical Name Translation | (S)-N-(3-([4,5'-联嘧啶]-2-基氨基)-4-甲苯基)-4-((3-(二甲氨基)吡咯烷-1-基)甲基)-3-(三氟甲基)苯甲酰胺 |
| Formula | C30H31F3N8O |
| IUPAC Name | (S)-N-(3-([4,5'-bipyrimidin]-2-ylamino)-4-methylphenyl)-4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-3-(trifluoromethyl)benzamide |
| InChIKey | ZGBAJMQHJDFTQJ-DEOSSOPVSA-N |
| InChI | InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 |
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分类
- Aromatics
- Chiral Reagents
- Heterocycles
- Inhibitors
- Pharmaceuticals
- Intermediates & Fine Chemicals
产品应用
- Bafetinib, also known as INNO-406 and NS187, is an orally bioavailable 2-phenylaminopyrimidine derivative with potential antineoplastic activity. Bafetinib specifically binds to and inhibits the Bcr/Abl fusion protein tyrosine kinase, an abnormal enzyme produced by Philadelphia chromosomal translocation associated with chronic myeloid leukemia (CML). This agent also inhibits the Src-family member Lyn tyrosine kinase, upregulated in imatinib-resistant CML cells and in a variety of solid cancer cell types.
相关文献及参考
- Li, Q., et al.: J. Med. Chem., 39, 3070 (1996),
- Ptasznik, A., et al.: Nat. Med., 10, 1187 (2004),
- Tetsuo, A., et al.: Bioorg. Med. Chem. Lett., 16, 1421 (2006),
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