Name: SHU 9119
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214315352
Cas No:168482-23-3
常用名:SHU 9119
IUPAC:(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-15-[(2S)-2-acetamidohexanamido]-12-[(1H-imidazol-5-yl)methyl]-3-[(1H-indol-3-yl)methyl]-9-[(naphthalen-2-yl)methyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxamide
IUPAC:(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-15-[(2S)-2-acetamidohexanamido]-12-[(1H-imidazol-5-yl)methyl]-3-[(1H-indol-3-yl)methyl]-9-[(naphthalen-2-yl)methyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxamide
InChI key:GGYWLZFXFKFWKL-XOJVSUSESA-N

分子式:C54H71N15O9
分子量:1074.258
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
SMILES:CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O

SHU 9119 is an effective human melanocortin 3 and 4 receptors (MC3/4R) antagonist and a partial MC5R agonist (IC50: 0.23, 0.06, and 0.09 nM for human MC3R, MC4R and MC5R, respectively).

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