Name: IRL-1620
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214315195
Cas No:142569-99-1
常用名:IRL-1620
IUPAC:(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S,2S)-1-{[(1S,2S)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-4-[(2S)-4-carboxy-2-[(2S)-3-carboxy-2-(3-carboxypropanamido)propanamido]butanamido]butanoic acid
IUPAC:(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S,2S)-1-{[(1S,2S)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-4-[(2S)-4-carboxy-2-[(2S)-3-carboxy-2-(3-carboxypropanamido)propanamido]butanamido]butanoic acid
InChI key:DXPHNGAMYPPTBJ-TZMIJSMNSA-N

分子式:C86H117N17O27
分子量:1820.974
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |@:102|
SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |@:102|

IRL-1620 is an effective and selective agonist of endothelin receptor type B (ETB) (Ki: 16 pM).

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