(R)-4-(4-((4’-Chloro-4,4-Dimethyl-3,4,5,6-Tetrahydro-[1,1’-Biphenyl]-2-Yl)Methyl)Piperazin-1-Yl)-N-((4-((4-Morpholino-1-(Phenylthio)Butan-2-Yl)Amino)-3-((Trifluoromethyl)Sulfonyl)Phenyl)Sulfonyl)Benzamide (R)-4-(4-((4’-氯-4,4-二甲基-3,4,5,6-四氢-[1,1’-联苯]-2-基)甲基)哌嗪-1-基)-N-((4-((4-吗啉-1-(苯硫基)丁烷-2-基)氨基)-3-((三氟甲基)磺酰)苯基)磺酰)苯甲酰胺
CAS 923564-51-6 MFCD12756219
化学结构图
SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
化学属性
| Mol. Formula | C47H55ClF3N5O6S3 |
|---|---|
| Mol. Weight | 975 |
| Melting Point | 114-116 |
| Appearance | Solid powder |
| Solubility | Soluble in DMSO, not in water |
别名和识别编码
| Chemical Name | (R)-4-(4-((4’-Chloro-4,4-Dimethyl-3,4,5,6-Tetrahydro-[1,1’-Biphenyl]-2-Yl)Methyl)Piperazin-1-Yl)-N-((4-((4-Morpholino-1-(Phenylthio)Butan-2-Yl)Amino)-3-((Trifluoromethyl)Sulfonyl)Phenyl)Sulfonyl)Benzamide |
|---|---|
| CAS Number | 923564-51-6 |
| Synonym | 4-[4-[[2-(4-Chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(4-morpholinyl)-1-[(phenylthio)methyl]propyl]amino]-3-[(trifluoromethyl)sulfonyl]phenyl]sulfonyl]benzamid ABT 263; ABT-263; ABT263; Navitoclax Navitoclax |
| Chemical Name Translation | (R)-4-(4-((4’-氯-4,4-二甲基-3,4,5,6-四氢-[1,1’-联苯]-2-基)甲基)哌嗪-1-基)-N-((4-((4-吗啉-1-(苯硫基)丁烷-2-基)氨基)-3-((三氟甲基)磺酰)苯基)磺酰)苯甲酰胺 |
| Formula | C47H55ClF3N5O6S3 |
| IUPAC Name | (R)-4-(4-((4'-chloro-4,4-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)-N-((4-((4-morpholino-1-(phenylthio)butan-2-yl)amino)-3-((trifluoromethyl)sulfonyl)phenyl)sulfonyl)benzamide |
| InChIKey | JLYAXFNOILIKPP-KXQOOQHDSA-N |
| InChI | InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1 |
| Canonical SMILES | O=C(NS(=O)(C1=CC=C(N[C@H](CCN2CCOCC2)CSC3=CC=CC=C3)C(S(=O)(C(F)(F)F)=O)=C1)=O)C4=CC=C(N5CCN(CC6=C(C7=CC=C(Cl)C=C7)CCC(C)(C)C6)CC5)C=C4 |
| MDL Number | MFCD12756219 |
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分类
- Chiral Reagents
- Inhibitors
- Pharmaceuticals
- Intermediates & Fine Chemicals
- Sulfur & Selenium Compounds
产品应用
- Navitoclax, also known as ABT-263, is an orally bioavailable, synthetic small-molecule antagonist of a subset of the B-cell leukemia 2 (Bcl-2) family of proteins with potential antineoplastic activity. ABT-263 selectively binds to apoptosis suppressor proteins Bcl-2, Bcl-XL, and Bcl-w and prevents their binding to the apoptotic effectors Bax and Bak proteins, which may trigger apoptosis in tumor cells overexpressing Bcl-2, Bcl-XL, and Bcl-w.
相关文献及参考
- Adams, J., et al.: Science, 281, 1322 (1998),
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