(2S)-1-{4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methylpyrrolidine-2-carboxamide

• ChemBase编号: 63950
• 分子式: C23H24FN9O
• 平均质量: 461.4947632
• 单一同位素质量: 461.20878465
• SMILES: c1(N2CCC[C@@]2(C)C(=O)Nc2ccc(F)nc2)nn2c(ccc2)c(Nc2n[nH]c(C3CC3)c2)n1
• Canonical SMILES: Fc1ccc(cn1)NC(=O)[C@]1(C)CCCN1c1nc(Nc2n[nH]c(c2)C2CC2)c2n(n1)ccc2
• InChI: InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1
• InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methylpyrrolidine-2-carboxamide
• 别名: BMS754807; BMS-754807; (2S)-1-[4-[(5-Cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridyl)-2-methyl-pyrrolidine-2-carboxamide

登记号

• CAS号: 1001350-96-4
• MDL号: MFCD18633202
• PubChem SID: 162029689
• PubChem CID: 24785538

理论计算性质

• Acid pKa: 11.199319
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.4274812
• LogD (pH = 7.4): 4.3762474
• Log P: 4.4222956
• 摩尔折射率: 139.7531 cm^3
• 极化性: 46.379253 Å^3
• 极化表面积: 116.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C
• 保存注意事项: IRRITANT
• TSCA收录: false

药理学性质

• 作用靶点: IGF-1R

产品相关信息

• 纯度: >95%
• 成盐信息: Free Base

详细说明

Selleck Chemicals - S1124

Biological Activity:
BMS-754807 is an orally bioavailable antagonist of human insulin-like growth factor type I receptor (IGF-1R) with potential antineoplastic activity. [1] BMS-754807 inhibits the phosphorylation of IGF-1R (IC50 = 13nM) and the downstream targets Akt (IC50 = 22nM) and MAPK (IC50 = 13nM) in the IGF-Sal cell line with IC50 consistent with the antiproliferative IC50 (7 nM) in this cell line. [1] The protein binding for BMS-754807 ranges from of 98.5%in mouse plasma to 95.9%in human plasma. [1]BMS-754807 (Compound 9d) achieved complete tumor growth inhibition at the 6.25 mg/kg dose. This agent was identified with strong efficacy in the IGF-Sal tumor model with minimal weight loss at the upper dose. [1]

参考文献

• Mark D. Wittman et al. J. Med. Chem.2009,52(23):7360–7363