Name: TNF-α Antagonist
Rating: 5 (10 reviews)

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HIT ID:HIT214320982
Cas No:199999-60-5
常用名:TNF-α Antagonist
IUPAC:(2S)-2-{[(4R,7S,10S,13S,16S,19S,22R)-22-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-13-(2-carbamoylethyl)-16-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-19-[(1H-indol-3-yl)methyl]-7-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-4-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid
IUPAC:(2S)-2-{[(4R,7S,10S,13S,16S,19S,22R)-22-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-13-(2-carbamoylethyl)-16-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-19-[(1H-indol-3-yl)methyl]-7-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-4-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid
InChI key:OXRZFLLXMORPHO-XCLFSWKQSA-N

分子式:C58H71N11O15S2
分子量:1226.39
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
SMILES:CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1

TNF-α antagonist is an exocyclic peptide that mimics the critical TNF-α recognition loop on TNF receptor I complex and, thus, prevents ligand interaction with the receptor. By blocking the TNF receptor ligand contact site, this peptide interferes with both activating receptor activator of NF-κB (RANK) and TNF-α's recruitment and activation of osteoclasts. TNF-α antagonist has been used to block bone resorption in the study of systemic bone loss in rheumatoid arthritis and inflammatory bone destruction.

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