Name: PL-3994
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT217584929
Cas No:
常用名:PL-3994
IUPAC:2-[(4R,7S,10S,13S,16S,19R,22S,28R,31S,34S,37R)-31-benzyl-10-[(2S)-butan-2-yl]-19-butyl-13,22-bis(3-carbamimidamidopropyl)-4-{[(2S)-1-[(2S,5R)-2-(3-carbamimidamidopropyl)-5-carbamoyl-3-oxopiperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}-37-heptanamido-7-(hydroxymethyl)-34-[(1H-imidazol-5-yl)methyl]-28-methyl-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontan-16-yl]acetic acid
IUPAC:2-[(4R,7S,10S,13S,16S,19R,22S,28R,31S,34S,37R)-31-benzyl-10-[(2S)-butan-2-yl]-19-butyl-13,22-bis(3-carbamimidamidopropyl)-4-{[(2S)-1-[(2S,5R)-2-(3-carbamimidamidopropyl)-5-carbamoyl-3-oxopiperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}-37-heptanamido-7-(hydroxymethyl)-34-[(1H-imidazol-5-yl)methyl]-28-methyl-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontan-16-yl]acetic acid
InChI key:HSHVZRILAMZYHY-MYZIVMFASA-N

分子式:C82H127N27O20S2
分子量:1875.21
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]1(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H](NC(=O)[C@@H]1CCCNC(N)=N)C(N)=O)NC(=O)CCCCCC)[C@@H](C)CC
SMILES:[H][C@]1(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H](NC(=O)[C@@H]1CCCNC(N)=N)C(N)=O)NC(=O)CCCCCC)[C@@H](C)CC

PL-3994作为NPR-A的激动剂，展现了对中性肽酶的耐药特性，具有支气管扩张效应。对预收缩豚鼠气管，PL-3994表现出浓度依赖性的弛豫作用，其IC50值为42.7 nM。

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