(R)-4-(4-((4'-Chloro-[1,1'-Biphenyl]-2-Yl)Methyl)Piperazin-1-Yl)-N-((4-((4-(Dimethylamino)-1-(Phenylthio)Butan-2-Yl)Amino)-3-Nitrophenyl)Sulfonyl)Benzamide (R)-4-(4-((4'-氯-[1,1'-联苯]-2-基)甲基)哌嗪-1-基)-N-((4-((4-(二甲氨基)-1-(苯硫基)丁基-2-基)氨基)-3-硝基苯基)磺酰)苯甲酰胺
CAS 852808-04-9 MFCD12756212
化学结构图
SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
化学属性
| Mol. Formula | C42H45ClN6O5S2 |
|---|---|
| Mol. Weight | 813 |
| Appearance | Solid powder |
| Solubility | Soluble in DMSO, not in water |
别名和识别编码
| Chemical Name | (R)-4-(4-((4'-Chloro-[1,1'-Biphenyl]-2-Yl)Methyl)Piperazin-1-Yl)-N-((4-((4-(Dimethylamino)-1-(Phenylthio)Butan-2-Yl)Amino)-3-Nitrophenyl)Sulfonyl)Benzamide |
|---|---|
| CAS Number | 852808-04-9 |
| Synonym | 4-[4-[(4?-Chloro[1,1?-biphenyl]-2-yl)methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitrophenyl]sulfonyl]benzamide ABT 737; ABT-737; ABT737. |
| Chemical Name Translation | (R)-4-(4-((4'-氯-[1,1'-联苯]-2-基)甲基)哌嗪-1-基)-N-((4-((4-(二甲氨基)-1-(苯硫基)丁基-2-基)氨基)-3-硝基苯基)磺酰)苯甲酰胺 |
| LabNetwork Molecule ID | LN00194472 |
| PubChem Substance ID | 11228183 |
| InChI | InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1 |
| Formula | C42H45ClN6O5S2 |
| IUPAC Name | (R)-4-(4-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)-N-((4-((4-(dimethylamino)-1-(phenylthio)butan-2-yl)amino)-3-nitrophenyl)sulfonyl)benzamide |
| InChIKey | HPLNQCPCUACXLM-PGUFJCEWSA-N |
| Canonical SMILES | O=C(NS(=O)(C1=CC=C(N[C@H](CCN(C)C)CSC2=CC=CC=C2)C([N+]([O-])=O)=C1)=O)C3=CC=C(N4CCN(CC5=CC=CC=C5C6=CC=C(Cl)C=C6)CC4)C=C3 |
| MDL Number | N/A |
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分类
- Chiral Reagents
- Inhibitors
- Pharmaceuticals
- Intermediates & Fine Chemicals
- Sulfur & Selenium Compounds
产品应用
- ABT-737 is an orally available inhibitor of the nuclear enzymes poly(ADP-ribose) polymerase (PARP) 1 and 2, with potential antineoplastic activity. Upon administration, ABT-767 selectively binds to PARP 1 and 2, thereby preventing repair of damaged DNA via the base excision repair (BER) pathway. This agent enhances the accumulation of DNA strand breaks and promotes genomic instability eventually leading to apoptosis. ABT-767 may enhance the cytotoxicity of DNA-damaging agents and reverse tumor cell chemo- and radioresistance.
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