CAS号:905579-51-3-MLN4924 - Pevonedistat-科华智慧

1. 主信息

英文名:	Pevonedistat
中文名:	MLN4924
CAS编号:	905579-51-3
化学分子式：	C₂₁H₂₅N₅O₄S
化学分子量：	443.5 g/mol
SMILES：	C1CC2=CC=CC=C2C1NC3=C4C=CN(C4=NC=N3)C5CC(C(C5)O)COS(=O)(=O)N
来源：	合成化合物
结构类型：	-
其它名称或标识：	((1S,2S,4R)-4-(4-((1S)-2,3-dihydro-1H-inden-1-ylamino)-7H-pyrrolo(2,3-d)pyrimidin-7-yl)-2-hydroxycyclopentyl)methyl sulfamate ((1S,2S,4R)-4-(4-((1S)-2,3-dihydro-1H-inden-1-ylamino)-7H-pyrrolo(2,3-d)pyrimidin-7-yl)-2-hydroxycyclopentyl)methyl sulphamate 4-(4-((1S)-2,3-dihydro-1H-inden-1-ylamino)-7H-pyrrolo(2,3-d)pyrimidin-7-yl)-2-hydroxycyclopentyl methyl sulfamidate MLN-4924 MLN4924

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	1mg	98%	360	-20℃	现货	-
科华智慧	5mg	98%	800	-20℃	现货	-
科华智慧	10mg	98%	1280	-20℃	现货	-
科华智慧	25mg	98%	2400	-20℃	现货	-
科华智慧	50mg	98%	3840	-20℃	现货	-
科华智慧	100mg	98%	6400	-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 56 60 0 1 0 0 0 0 0999 V2000 -8.1632 -1.3073 0.4854 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1654 1.8479 -0.9908 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6618 -1.0182 -0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0617 -2.2887 1.5501 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7837 -0.0202 0.7413 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9763 0.5237 -0.2887 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 0.1628 0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1895 2.5629 0.2558 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 2.2691 0.3978 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9909 -2.0310 -0.8303 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3411 1.0435 -0.2915 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3949 -0.2643 -0.0618 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2748 0.3951 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5072 0.6257 -1.3011 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0483 0.8989 -1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6849 -0.4132 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1561 1.2504 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6354 -0.7799 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2457 0.3933 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9948 0.6722 0.2529 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7357 -0.8900 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3236 0.7087 1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 0.9410 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0236 -0.2967 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9447 -0.6534 2.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5670 -1.0408 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4272 -0.5150 -1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4553 2.9829 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5161 -2.0220 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3930 -1.4943 -1.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9329 -2.2429 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 2.1123 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0602 -1.2582 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7699 -0.3347 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6786 1.1743 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0462 0.1433 -2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 0.0605 -2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9285 1.8100 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5130 -1.0506 1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0551 0.5555 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 -1.5253 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6515 2.3288 -0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1412 1.6562 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -1.8002 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4662 0.9443 2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0776 1.4893 1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1737 -1.3786 2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 -0.5579 2.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5441 -0.8291 -0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0054 0.0561 -2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 4.0346 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9279 -2.6083 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7272 -1.6834 -2.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6793 -3.0048 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6840 -2.9729 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1816 -1.4288 -1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 10 1 0 0 0 0 2 14 1 0 0 0 0 2 42 1 0 0 0 0 3 16 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 7 49 1 0 0 0 0 8 17 2 0 0 0 0 8 28 1 0 0 0 0 9 23 1 0 0 0 0 9 28 2 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate

4.2 InChl

InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1

4.3 InChlKey

MPUQHZXIXSTTDU-QXGSTGNESA-N

4.4 Canonical SMILES

C1CC2=CC=CC=C2C1NC3=C4C=CN(C4=NC=N3)C5CC(C(C5)O)COS(=O)(=O)N

4.5 lsomeric SMILES

C1CC2=CC=CC=C2[C@H]1NC3=C4C=CN(C4=NC=N3)[C@@H]5C[C@H]([C@H](C5)O)COS(=O)(=O)N

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