Name: Conopeptide rho-TIA
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT218851643
Cas No:381725-58-2
常用名:Conopeptide rho-TIA
IUPAC:(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-N-[(1S)-1-{[(1S)-1-{[(1R,6R,9S,12S,15S,18S,21S,24S,27S,30R,33S,36S,42S,45S,50R)-12,15-bis(4-aminobutyl)-9-benzyl-42-[(2S)-butan-2-yl]-24,27-bis(3-carbamimidamidopropyl)-6-carbamoyl-21-(carbamoylmethyl)-18-[(1H-imidazol-5-yl)methyl]-33-methyl-45-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,41,44,47,49-tetradecaoxo-3,4,52,53-tetrathia-7,10,13,16,19,22,25,28,31,34,40,43,46,48-tetradecaazatricyclo[28.17.7.0^{36,40}]tetrapentacontan-50-yl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]butanediamide
IUPAC:(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-N-[(1S)-1-{[(1S)-1-{[(1R,6R,9S,12S,15S,18S,21S,24S,27S,30R,33S,36S,42S,45S,50R)-12,15-bis(4-aminobutyl)-9-benzyl-42-[(2S)-butan-2-yl]-24,27-bis(3-carbamimidamidopropyl)-6-carbamoyl-21-(carbamoylmethyl)-18-[(1H-imidazol-5-yl)methyl]-33-methyl-45-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,41,44,47,49-tetradecaoxo-3,4,52,53-tetrathia-7,10,13,16,19,22,25,28,31,34,40,43,46,48-tetradecaazatricyclo[28.17.7.0^{36,40}]tetrapentacontan-50-yl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]butanediamide
InChI key:JOSBKXVAGAOPRY-WJKLNYSRSA-N

分子式:C105H160N36O21S4
分子量:2390.91
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc3ccccc3)C(=O)N1)NC(=O)[C@H](C)NC2=O)C(N)=O)[C@@H](C)CC
SMILES:[H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc3ccccc3)C(=O)N1)NC(=O)[C@H](C)NC2=O)C(N)=O)[C@@H](C)CC

Conopeptide rho-TIA为从掠食性海螺Conus tulipa毒液中提炼的多肽，对人类α1B-Adrenergic Receptor呈现非竞争性抑制作用，同时对α1A-Adrenergic Receptor和α1D-Adrenergic Receptor表现出竞争性抑制。Conopeptide rho-TIA与这些亚型的结合特性可能对开发针对α1-Adrenergic Receptor亚型的选择性新药具有参考价值。

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