N-[dihydroxy(2H5)propyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide

• ChemBase编号: 160831
• 分子式: C15H15FIN3O3
• 平均质量: 431.2007732
• 单一同位素质量: 431.01421758
• SMILES: c1c(ccc(c1F)Nc1c(ccnc1)C(=O)NCC(CO)O)I
• Canonical SMILES: OCC(CNC(=O)c1ccncc1Nc1ccc(cc1F)I)O
• InChI: InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)
• InChIKey: VIUAUNHCRHHYNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[dihydroxy(^2H₅)propyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide
• IUPAC传统名: N-[dihydroxy(^2H₅)propyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide
• 别名: N-[(2R,S)-2,3-Dihydroxypropyl-d5]-3-[(2-fluoro-4-iodophenyl)amino]-4-pyridinecarboxamide; rac-AS-703026-d5

登记号

• PubChem SID: 162254966
• PubChem CID: 71313499

理论计算性质

• Acid pKa: 13.665774
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.3146443
• LogD (pH = 7.4): 2.3209436
• Log P: 2.321025
• 摩尔折射率: 92.1961 cm^3
• 极化性: 34.81543 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A780102

Labelled AS703026 (A780100). AS703026 is a novel, selective, orally bioavailable MEK1/2 inhibitor, in human multiple myeloma (MM). AS703026 induces pleiotropic anti-myeloma activity in vitro and in vivo. MEK inhibitors are useful in the treatment of hyper

参考文献

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