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649735-63-7 分子结构
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(2R)-1-({4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)propan-2-yl (2S)-2-aminopropanoate

ChemBase编号:72535
分子式:C22H24FN5O4
平均质量:441.4554632
单一同位素质量:441.18123249
SMILES和InChIs

SMILES:
c12c(c(c(cc1)Oc1ncnn3c1c(c(c3)OC[C@@H](C)OC(=O)[C@@H](N)C)C)F)cc([nH]2)C
Canonical SMILES:
C[C@@H](OC(=O)[C@@H](N)C)COc1cn2c(c1C)c(ncn2)Oc1ccc2c(c1F)cc([nH]2)C
InChI:
InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1
InChIKey:
LTEJRLHKIYCEOX-OCCSQVGLSA-N

引用这个纪录

CBID:72535 http://www.chembase.cn/molecule-72535.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
(2R)-1-({4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)propan-2-yl (2S)-2-aminopropanoate
IUPAC传统名
(2R)-1-({4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)propan-2-yl (2S)-2-aminopropanoate
别名
BMS-582664
Brivanib alaninate(BMS-582664)
CAS号
649735-63-7
PubChem SID
162037460
PubChem CID
11154925

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
Selleck Chemicals
S1138 external link 加入购物车 请登录
数据来源 数据ID
PubChem 11154925 external link

理论计算性质

理论计算性质

JChem
Acid pKa 16.587137  质子受体
质子供体 LogD (pH = 5.5) 1.6825836 
LogD (pH = 7.4) 3.2298245  Log P 3.501098 
摩尔折射率 127.0266 cm3 极化性 45.822025 Å3
极化表面积 116.76 Å2 可自由旋转的化学键
里宾斯基五规则 true 

分子性质

分子性质

安全信息 药理学性质 产品相关信息 生物活性(PubChem)
保存条件
-20°C expand 查看数据来源
作用靶点
FGFR expand 查看数据来源
VEGFR expand 查看数据来源
成盐信息
Disodium expand 查看数据来源

详细说明

详细说明

Selleck Chemicals Selleck Chemicals
Selleck Chemicals -  S1138 external link
Research Area: Solid tumours,Liver cancer,Gastrointestinal cancer
Biological Activity:
BMS-582664, also named “brivanib alaninate”, is the alaninate salt of a VEGFR2 inhibitor BMS-540215. Brivanib is hydrolyzed to the active moiety BMS-540215 in vivo. BMS-540215 shows potent and selective inhibition of VEGFR and FGFR tyrosine kinases [1,2] . BMS-540215 is an ATP-competitive inhibitor of human VEGFR-2, with an IC50 of 25 nM and Ki of 26 nmol/L. In addition, it inhibits VEGFR-1 (IC50 =380nM) and VEGFR-3 (IC50 = 10 nM). BMS-540215 also showed good selectivity for FGFR-1 (IC50=148 nM), FGFR-2 (IC50 =125 nM), and FGFR-3 (IC50 = 68 nM). Furthermore,BMS-540215 has been shown to selectively inhibit the proliferation of endothelial cells stimulated by VEGF and FGF in vitro with IC50 values of 40 and 276 nM, respectively[3,4] .BMS-582664 was prepared in an effort to improve the aqueous solubility and oral bioavailability of the parent compound BMS-540215.References on Brivanib alaninate (BMS-582664)[1] Clin Cancer Res, 2008, 14:6146-6153[2] J. Med. Chem, 2008, 51:1976–1980[3] Cancer Res, 2007, 67:6899-6906[4] Journal of Medicinal Chemistry, April 6, 2006, 49:2143-2146

参考文献

参考文献

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  • PG Smith et al. British Journal of Cancer. 2000
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专利

专利

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互联网资源

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