Biricodar Dicitrate
基本情報
- CAS
174254-13-8- 標準SMILES
COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2cccnc2)CCCc2cccnc2)cc(OC)c1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O- InChIKey
VDMKJSJJXQDICL-ZXVJYWQYSA-N- 分子式
- C46H57N3O21
- 平均分子量
- 988 g/mol
- 単同位体質量
- 987.34845584
概要
Biricodar Dicitrate is the dicitrate salt of a synthetic pipecolinate derivative with potential chemosensitizing activity. Biricodar binds directly to the plasma membrane drug-efflux pumps P-glycoprotein (P-gp) and multidrug resistance protein 1 (MRP-1) and inhibits their activities, which may result in increased intracellular accumulation and retention of cytotoxic agents.
名称と識別子
- 優先名称
- Biricodar Dicitrate
- IUPAC
- 1,7-dipyridin-3-ylheptan-4-yl (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
名称と別名
Biricodar dicitrate174254-13-8IncelBiricodar dicitrate [USAN]VX-710-3UNII-9WQP0L619L9WQP0L619LVX-710Biricodar dicitrate (USAN)BIRICODAR DICITRATE [MI]VX-71O-3BIRICODAR DICITRATE [WHO-DD]
名称をさらに表示
4-(3-Pyridinyl)-1-(3-(3-pyridinyl)propyl)butyl (S)-1-(oxo(3,4,5-trimethoxyphenyl)acetyl)-2-piperidinecarboxylate 2-hydroxy-1,2,3-propanetricarboxylate (1:2)4-(3-Pyridyl)-1-(3-(3-pyridyl)propyl)butyl (S)-1-((3,4,5-trimethoxyphenyl)glyoxyloyl)pipecolate, citrate (1:2)4-(3-Pyridyl)-1-[3-(3-pyridyl)propyl]butyl (S)-1-[(3,4,5-trimethoxyphenyl)glyoxyloyl]pipecolate, citrate (1:2)NSC724636Incel VX-710RefChem:119980Biricodar (dicitrate)1,7-dipyridin-3-ylheptan-4-yl (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid
データベース識別子
- CAS
174254-13-8- PubChem CID
- 9963148
- ChEMBL
CHEMBL2104406- UNII
- 9WQP0L619L
物性
構造計算による物性
- 極性表面積
- 381 Ų
- 水素結合供与体数
- 8
- 水素結合受容体数
- 23
- 回転可能結合数
- 26
- 重原子数
- 70
- 形式電荷
- 0
- 複雑度
- 1,090
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