Name: EC-1456
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218903727
Cas No:
常用名:EC-1456
IUPAC:(2R)-4-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-2-{[2-({N'-[(2S,4R)-4-({2-[(1R,3R)-1-(acetyloxy)-3-[(2S,3S)-N-[(butanoyloxy)methyl]-3-methyl-2-{[(2R)-1-methylpiperidin-2-yl]formamido}pentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-5-(4-hydroxyphenyl)-2-methylpentanoyl]hydrazinecarbonyl}oxy)ethyl]disulfanyl}-1-carboxyethyl]carbamoyl}-3-{[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl}propyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-{[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl}propyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-{[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl}propyl]carbamoyl}-2-[(4-{[(2-amino-4-oxo-4,8-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid
IUPAC:(2R)-4-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-2-{[2-({N'-[(2S,4R)-4-({2-[(1R,3R)-1-(acetyloxy)-3-[(2S,3S)-N-[(butanoyloxy)methyl]-3-methyl-2-{[(2R)-1-methylpiperidin-2-yl]formamido}pentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-5-(4-hydroxyphenyl)-2-methylpentanoyl]hydrazinecarbonyl}oxy)ethyl]disulfanyl}-1-carboxyethyl]carbamoyl}-3-{[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl}propyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-{[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl}propyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-{[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl}propyl]carbamoyl}-2-[(4-{[(2-amino-4-oxo-4,8-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid
InChI key:XHLKMXXKIKPCJK-BQLBRQSQSA-N

分子式:C110H165N23O45S3
分子量:2625.83
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CCCC(=O)OCN([C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(=O)N[C@H](C[C@H](C)C(=O)NNC(=O)OCCSSC[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CC[C@@H](NC(=O)c1ccc(NCc2c[nH]c3nc(N)nc(=O)c3n2)cc1)C(O)=O)C(O)=O)Cc1ccc(O)cc1)C(C)C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC
SMILES:CCCC(=O)OCN([C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(=O)N[C@H](C[C@H](C)C(=O)NNC(=O)OCCSSC[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CC[C@@H](NC(=O)c1ccc(NCc2c[nH]c3nc(N)nc(=O)c3n2)cc1)C(O)=O)C(O)=O)Cc1ccc(O)cc1)C(C)C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC

EC-1456是一个结合了叶酸和微管溶素的化合物，主要针对表达叶酸受体(FR)的肿瘤细胞显示出强效的抗增殖特性，效果包括对于耐药癌症模型亦然。该化合物广泛应用于癌症治疗研究领域。

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