N-hydroxy-2-(1-methyl-1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
基本情報
- CAS
1259296-46-2- 標準SMILES
Cn1cccc1C(=O)N1CCc2cc(C(=O)NO)ccc2C1- InChIKey
NNQAQGDSGCGFER-UHFFFAOYSA-N- 分子式
- C16H17N3O3
- 平均分子量
- 299.32 g/mol
- 単同位体質量
- 299.12699141
名称と識別子
- 優先名称
- N-hydroxy-2-(1-methyl-1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
- IUPAC
- N-hydroxy-2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
- 英語名
- MPI_5a
- 分子式
- C16H17N3O3
- 分子量
- 299.32
名称と別名
1259296-46-2MPI_5aMPI-5aN-hydroxy-2-(1-methyl-1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamideN-hydroxy-2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamideCHEMBL24319011,2,3,4-Tetrahydro-N-hydroxy-2-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-6-isoquinolinecarboxamideNNQAQGDSGCGFER-UHFFFAOYSA-NMFCD29770783MPI5AMPI 5AMPI-5a?
名称をさらに表示
CS-2662MPI_5a,Histone deacetylases,tubulin,acyl,Inhibitor,selective,HDAC,accumulation,inhibit,isoform6-Isoquinolinecarboxamide, 1,2,3,4-tetrahydro-N-hydroxy-2-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-
SCHEMBL722256orb1308015orb1940710MPI_5a, 10 mM in DMSODTXSID001352012GLXC-15810EX-A1852BDBM50440907
データベース識別子
- CAS
1259296-46-2- PubChem CID
- 49831258
- DTXSID
DTXSID001352012- ChEMBL
CHEMBL2431901
物性
構造計算による物性
- XLogP
- 0.8
- 極性表面積
- 74.6 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 3
- 回転可能結合数
- 2
- 重原子数
- 22
- 形式電荷
- 0
- 複雑度
- 442
物理化学的性質
- 比重(密度)
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · Store at -20°C
- 溶解性
- 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; Ethanol: 30 mg/ml
- 外見
- Liquid
- 酸解離定数(Pka)
- 8.92 · 8.92±0.23(Predicted)
- 色
- Colorless to light yellow
化学と産業
応用分野
使用HDAC6 Inhibitor is a potent and selective inhibitor of HDAC6 that poorly blocks other HDAC enzymes. HDAC6 is a predominantly cytoplasmic enzyme that targets α-tubulin, cortactin, and heat shock protein 90, as well as other substrates.
関連反応
4 件
化合物ノート
読み込み中…