Name: Vapreotide diacetate
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212711107
Cas No:936560-75-7
常用名:Vapreotide diacetate
IUPAC:(2R)-2-amino-N-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-7-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]-3-phenylpropanamide; bis(acetic acid)
IUPAC:(2R)-2-amino-N-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-7-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]-3-phenylpropanamide; bis(acetic acid)
InChI key:NSSGLJZEFUPZRE-QJHAWANGSA-N

分子式:C61H78N12O13S2
分子量:1251.49
氢键供体数 (HBD):13
氢键受体数 (HBA):11
LogP:1.0666723
SMILES:CC(O)=O.CC(O)=O.CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)NC(=O)[C@H](N)Cc1ccccc1
SMILES:CC(O)=O.CC(O)=O.CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)NC(=O)[C@H](N)Cc1ccccc1

Vapreotide diacetate is a synthetic analog of somatostatin. It has analgesic activity most likely mediated through the blockade of the neurokinin-1 receptor (NK1R), the substance P (SP)-preferring receptor.

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