基本情報
- 標準SMILES
COc1c(C)cnc(Cn2cc(C#CCCOP(=O)(O)O)c3c(Cl)nc(N)nc32)c1C- InChIKey
BMZGPNGECPQAGB-UHFFFAOYSA-N- 分子式
- C19H21ClN5O5P
- 平均分子量
- 465.8 g/mol
概要
Hsp90 Inhibitor BIIB028 is a small-molecule inhibitor of heat shock protein (Hsp) 90 with potential antineoplastic activity. Hsp90 inhibitor BIIB028 blocks the binding of oncogenic client proteins to Hsp90, which may result in the proteasomal degradation of these proteins and so the inhibition of tumor cell proliferation. Hsp90 is a molecular chaperone that plays a key role in the conformational maturation of oncogenic signaling proteins, such as Her2/Erbb2, Akt, Raf1, Bcr-Abl, and mutated p53, in addition to other molecules involved in cell cycle regulation and immune responses.
名称と識別子
- 優先名称
- Biib-028
- IUPAC
- 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl dihydrogen phosphate
名称と別名
BIIB-028UNII-KD4GWWK5974-(2-Amino-4-chloro-7-((4-methoxy-3,5-dimethyl-2-pyridyl)methyl)pyrrolo(2,3-d)pyrimidin-5-yl)but-3-ynyl dihydrogen phosphate3-Butyn-1-ol, 4-(2-amino-4-chloro-7-((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)-7H-pyrrolo(2,3-d)pyrimidin-5-yl)-, 1-(dihydrogen phosphate)RefChem:119786Hsp90 Inhibitor BIIB028BIIB028911398-13-5KD4GWWK597SCHEMBL327150orb1741097CHEMBL4297359
名称をさらに表示
BMZGPNGECPQAGB-UHFFFAOYSA-NGLXC-15054CF3647HY-12933T683834-(2-amino-4-chloro-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-ynyl dihydrogen phosphate4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl dihydrogen phosphate
データベース識別子
- CAS
911398-13-5- PubChem CID
- 57713852
- ChEMBL
CHEMBL4297359- UNII
- KD4GWWK597
- Nikkaji
- J3.354.009D
物性
構造計算による物性
- XLogP
- 1.4
- 極性表面積
- 146 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 9
- 回転可能結合数
- 7
- 重原子数
- 31
- 形式電荷
- 0
- 複雑度
- 729
関連反応
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関連ノート
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