Name: LY2510924
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212035587
Cas No:1088715-84-7
常用名:LY2510924
IUPAC:(2S)-2-{[(2S,5S,8S,11R,14S,20R)-2-benzyl-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-14-[(naphthalen-2-yl)methyl]-3,6,9,12,15,18,23-heptaoxo-8-{4-[(propan-2-yl)amino]butyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-20-yl]formamido}-6-[(propan-2-yl)amino]hexanamide
IUPAC:(2S)-2-{[(2S,5S,8S,11R,14S,20R)-2-benzyl-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-14-[(naphthalen-2-yl)methyl]-3,6,9,12,15,18,23-heptaoxo-8-{4-[(propan-2-yl)amino]butyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-20-yl]formamido}-6-[(propan-2-yl)amino]hexanamide
InChI key:IJHWVENTEFSNBC-BCGYILBZSA-N

分子式:C62H88N14O10
分子量:1189.474
氢键供体数 (HBD):15
氢键受体数 (HBA):15
LogP:0.06522537
SMILES:[H][C@]1(CCCNC(N)=N)NC(=O)[C@H](CCCCNC(C)C)NC(=O)[C@]([H])(Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CC[C@@H](NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O)C(=O)N[C@@H](CCCCNC(C)C)C(N)=O
SMILES:[H][C@]1(CCCNC(N)=N)NC(=O)[C@H](CCCCNC(C)C)NC(=O)[C@]([H])(Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CC[C@@H](NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O)C(=O)N[C@@H](CCCCNC(C)C)C(N)=O

LY2510924 is an effective and selective CXCR4 antagonist. It blocks SDF-1 binding to CXCR4 (IC50: 0.079 nM).

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