Name: Recanaclotide
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212718943
Cas No:1667762-62-0
常用名:Recanaclotide
别名:IW-9179, IW9179, IW 9179
IUPAC:(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-amino-13-(carbamoylmethyl)-44-[(1R)-1-hydroxyethyl]-4-methyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-27-[(phosphonooxy)methyl]-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecaazatetracyclo[22.22.4.2^{16,33}.0^{7,11}]dopentacontane-38-carboxylic acid
IUPAC:(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-amino-13-(carbamoylmethyl)-44-[(1R)-1-hydroxyethyl]-4-methyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-27-[(phosphonooxy)methyl]-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecaazatetracyclo[22.22.4.2^{16,33}.0^{7,11}]dopentacontane-38-carboxylic acid
InChI key:GIUNZSCFWBGNLR-ATLORWJNSA-N

分子式:C45H71N14O20PS6
分子量:1351.47
氢键供体数 (HBD):17
氢键受体数 (HBA):20
LogP:-11.096597
SMILES:CC(C)C[C@@H]1NC(=O)[C@H](COP(O)(O)=O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](N)C(=O)N2)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC3=O)[C@@H](C)O)C(O)=O)NC1=O
SMILES:CC(C)C[C@@H]1NC(=O)[C@H](COP(O)(O)=O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](N)C(=O)N2)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC3=O)[C@@H](C)O)C(O)=O)NC1=O

Recanaclotide can be used to treat Gastroparesis, Functional Dyspepsia, and Other Gastrointestinal Disorders.

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