N-[4-(1-cyanocyclopentyl)phenyl]-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide; methanesulfonic acid

• ChemBase编号: 73149
• 分子式: C25H27N5O4S
• 平均质量: 493.57798
• 单一同位素质量: 493.17837537
• SMILES: S(=O)(=O)(O)C.c1cnc(c(c1)C(=O)Nc1ccc(cc1)C1(CCCC1)C#N)NCc1ccncc1
• Canonical SMILES: CS(=O)(=O)O.N#CC1(CCCC1)c1ccc(cc1)NC(=O)c1cccnc1NCc1ccncc1
• InChI: InChI=1S/C24H23N5O.CH4O3S/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18;1-5(2,3)4/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30);1H3,(H,2,3,4)
• InChIKey: FYJROXRIVQPKRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1-cyanocyclopentyl)phenyl]-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide; methanesulfonic acid
• IUPAC传统名: N-[4-(1-cyanocyclopentyl)phenyl]-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide mesylate
• 别名: YN968D1; Apatinib

登记号

• CAS号: 811803-05-1
• PubChem SID: 162038069
• PubChem CID: 45139106

理论计算性质

• Acid pKa: 11.69911
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0203733
• LogD (pH = 7.4): 4.2874675
• Log P: 4.2916036
• 摩尔折射率: 119.1598 cm^3
• 极化性: 43.87182 Å^3
• 极化表面积: 90.7 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

药理学性质

• 作用靶点: EGFR

产品相关信息

• 成盐信息: sulfate

详细说明

Selleck Chemicals - S2221

Research Area: Cancer
Biological Activity:
Apatinib (YN968D1) is a small-molecule selective multitargeted tyrosine kinase inhibitor with an IC50 of 2.43 nM for the inhibition of VEGFR2. Apatinib (YN968D1) has potential antiangiogenic and antineoplastic activities. It is an orally bioavailable, small molecule agent which is thought to inhibit angiogenesis in cancer cells; specifically apatinib inhibits VEGF-mediated endothelial cell migration and proliferation thus blocking new blood vessel formation in tumor tissue. Apatinib (YN968D1) once daily is orally bioavailable in patients with solid tumors refractory to standard therapy. Apatinib exhibited quick absorption, with Cmax reached in 3 to 4 hours. The mean half-life, estimated to be approximately 9 hours, was constant over all dose groups. Steady-state conditions were achieved within 6 days of dosing, with no accumulation during 56 days of once daily dosing of apatinib. Compared with sorafenib and sunitinib, apatinib (YN968D1) shows good anti-cancer effects for gastric and colorectal cancer. Apatinib (YN968D1) also mildly inhibits c-Kit and c-SRC tyrosine kinases. [1][2][3]References on Apatinib (YN968D1)[2] BMC Cancer, 2010, 10:529[3] Cancer Res, 2010, 70:7981-7991

参考文献

• Li J et al. BMC Cancer. 2010 Oct 5; 10:529.