CAS号:955365-80-7-Adavosertib (AZD1775; MK-1775)

1. 主信息

英文名:	Adavosertib
中文名:	Adavosertib (AZD1775; MK-1775)
CAS编号:	955365-80-7
化学分子式：	C₂₇H₃₂N₈O₂
化学分子量：	500.6 g/mol
SMILES：	CC(C)(C1=NC(=CC=C1)N2C3=NC(=NC=C3C(=O)N2CC=C)NC4=CC=C(C=C4)N5CCN(CC5)C)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	2-allyl-1-(6-(2-hydroxy-2-propanyl)-2-pyridinyl)-6-((4-(4-methyl-1-piperazinyl)phenyl)amino)-1,2-dihydro-3H-pyrazolo(3,4-d)pyrimidin-3-one 3H-pyrazolo(3,4-D)pyrimidin-3-one, 1,2-dihydro-1-(6-(1-hydroxy-1-methylethyl)-2-pyridinyl)-6-((4-(4-methyl-1-piperazinyl)phenyl)amino)-2-(2-propen-1-yl)- adavosertib AZD 1775 AZD-1775

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	5mg	98%	400	-20℃	现货	-
科华智慧	10mg	98%	640	-20℃	现货	-
科华智慧	50mg	98%	2240	-20℃	现货	-
科华智慧	100mg	98%	3440	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 69 73 0 0 0 0 0 0 0999 V2000 2.3071 5.0300 -1.7277 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3850 -2.8505 -0.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3956 0.0048 0.0805 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6562 1.6193 0.7460 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 -0.4946 0.2936 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2291 -0.8463 0.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 -3.2940 -0.7308 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 -1.8394 -0.1946 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 1.7495 -0.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 -4.1332 -0.8868 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2044 1.3890 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6551 -0.6267 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4396 2.2327 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8431 0.2819 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2829 -0.8189 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8211 2.4612 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3330 -1.8358 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1242 -0.6244 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1405 -1.6747 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0658 -2.4634 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2245 -2.6581 -1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0158 -1.4466 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0312 -2.6906 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2436 4.0216 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 0.8415 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -2.1751 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 3.0142 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2339 -0.1045 0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4407 -3.0769 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 -3.9114 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 1.1367 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 3.4532 -2.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 4.7571 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4893 3.4113 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8706 2.4485 1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2327 -0.5517 2.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 0.2643 3.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0176 1.4124 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3418 1.8427 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6187 -0.8298 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8139 -1.5871 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2959 3.2308 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5235 2.3568 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9716 0.3430 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7494 -0.1796 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6971 3.4475 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9933 2.6014 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7232 2.0210 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2213 -1.9943 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0584 0.1418 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2746 -3.4443 -2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1545 -1.2912 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0818 0.9722 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2110 -0.3441 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -4.1879 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2156 -4.7425 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 0.3861 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2880 4.2518 -3.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6474 2.7208 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0894 2.9645 -3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9232 5.2807 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1111 4.0611 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8343 5.5209 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1344 4.4356 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0342 2.7206 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4416 -1.5990 2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8010 5.7064 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8117 1.3197 3.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 -0.1185 4.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 67 1 0 0 0 0 2 26 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 28 1 0 0 0 0 7 20 1 0 0 0 0 7 29 1 0 0 0 0 7 55 1 0 0 0 0 8 19 2 0 0 0 0 8 29 1 0 0 0 0 9 25 1 0 0 0 0 9 27 2 0 0 0 0 10 29 2 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 21 1 0 0 0 0 17 49 1 0 0 0 0 18 22 2 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 23 30 2 0 0 0 0 24 27 1 0 0 0 0 24 32 1 0 0 0 0 24 33 1 0 0 0 0 25 31 2 0 0 0 0 27 34 1 0 0 0 0 28 36 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 30 56 1 0 0 0 0 31 35 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

4.2 InChl

InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)

4.3 InChlKey

BKWJAKQVGHWELA-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(C)(C1=NC(=CC=C1)N2C3=NC(=NC=C3C(=O)N2CC=C)NC4=CC=C(C=C4)N5CCN(CC5)C)O

4.5 lsomeric SMILES

4.6 SDF文件

补充中

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型