Name: Plecanatide acetate
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214314688
Cas No:1075732-84-1
常用名:Plecanatide acetate
别名:醋酸普卡那肽
IUPAC:(4S)-4-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-carboxypropanamido]-4-{[(1R,4S,10S,13S,16R,19S,22S,25R,32S,38R)-10-(carbamoylmethyl)-38-{[(1S)-1-carboxy-3-methylbutyl]carbamoyl}-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-4-methyl-19-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-7,13-bis(propan-2-yl)-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecaazabicyclo[14.13.13]dotetracontan-25-yl]carbamoyl}butanoic acid; acetic acid
IUPAC:(4S)-4-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-carboxypropanamido]-4-{[(1R,4S,10S,13S,16R,19S,22S,25R,32S,38R)-10-(carbamoylmethyl)-38-{[(1S)-1-carboxy-3-methylbutyl]carbamoyl}-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-4-methyl-19-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-7,13-bis(propan-2-yl)-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecaazabicyclo[14.13.13]dotetracontan-25-yl]carbamoyl}butanoic acid; acetic acid
InChI key:NTDAGCOLNINBIG-QDPGAZTQSA-N

分子式:C67H108N18O28S4
分子量:1741.94
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(O)=O.[H][C@@]1(CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@]([H])(CSSC[C@]2([H])NC(=O)[C@H](C)NC(=O)C(NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CNC(=O)[C@@]([H])(NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O)NC1=O)C(C)C)C(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC(N)=O |@:93|
SMILES:CC(O)=O.[H][C@@]1(CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@]([H])(CSSC[C@]2([H])NC(=O)[C@H](C)NC(=O)C(NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@]([H])(CSSC[C@H](NC(=O)CNC(=O)[C@@]([H])(NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O)NC1=O)C(C)C)C(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC(N)=O |@:93|

Plecanatide acetate is a agonist of guanylate cyclase-C (GC-C) receptor( EC50 of 190 nM in T84 cells), and shows anti-inflammatory activity in models of murine colitis.

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