Name: Roseltide rT1
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT219600459
Cas No:2206692-95-5
常用名:Roseltide rT1
IUPAC:(2S)-2-{[(1R,7S,13S,16S,19R,24R,27S,33S,36S,45S,48R,51S,54S,57S,60S,63S,69R,74R,77S,83S,86S)-24-amino-83-benzyl-27,45,77,86-tetrakis[(2S)-butan-2-yl]-36-(3-carbamimidamidopropyl)-16-(carbamoylmethyl)-13,63-bis(hydroxymethyl)-57-methyl-51,60-bis(2-methylpropyl)-3,6,12,15,18,25,28,34,37,40,43,46,49,52,55,58,61,64,67,76,79,82,85,88,93-pentacosaoxo-54-(propan-2-yl)-21,22,71,72,90,91-hexathia-2,5,11,14,17,26,29,35,38,41,44,47,50,53,56,59,62,65,68,75,78,81,84,87,94-pentacosaazapentacyclo[46.40.4.2^{19,69}.0^{7,11}.0^{29,33}]tetranonacontan-74-yl]formamido}propanoic acid
IUPAC:(2S)-2-{[(1R,7S,13S,16S,19R,24R,27S,33S,36S,45S,48R,51S,54S,57S,60S,63S,69R,74R,77S,83S,86S)-24-amino-83-benzyl-27,45,77,86-tetrakis[(2S)-butan-2-yl]-36-(3-carbamimidamidopropyl)-16-(carbamoylmethyl)-13,63-bis(hydroxymethyl)-57-methyl-51,60-bis(2-methylpropyl)-3,6,12,15,18,25,28,34,37,40,43,46,49,52,55,58,61,64,67,76,79,82,85,88,93-pentacosaoxo-54-(propan-2-yl)-21,22,71,72,90,91-hexathia-2,5,11,14,17,26,29,35,38,41,44,47,50,53,56,59,62,65,68,75,78,81,84,87,94-pentacosaazapentacyclo[46.40.4.2^{19,69}.0^{7,11}.0^{29,33}]tetranonacontan-74-yl]formamido}propanoic acid
InChI key:GLISJFAVPSLKHG-GVHIASHKSA-N

分子式:C110H177N31O31S6
分子量:2622.17
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@]1([H])CSSC[C@H](N)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N3CCC[C@@]3([H])C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)NCC(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@]3([H])CSSC[C@]([H])(NC(=O)CNC2=O)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CSSC[C@]([H])(NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC3=O)C(C)C)C(=O)N1)C(=O)N[C@@H](C)C(O)=O
SMILES:[H][C@@]12CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@]1([H])CSSC[C@H](N)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N3CCC[C@@]3([H])C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)NCC(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@]3([H])CSSC[C@]([H])(NC(=O)CNC2=O)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CSSC[C@]([H])(NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC3=O)C(C)C)C(=O)N1)C(=O)N[C@@H](C)C(O)=O

Roseltide rT1 是一种中性粒细胞弹性蛋白酶抑制剂 (IC50=0.47 μM)，半胱氨酸含量丰富，为 Roseltide (rT1-rT8) 系列之一。Roseltide rT1 在体外能够改善中性粒细胞弹性蛋白酶诱导的 cAMP 积累，显示出对相关疾病的抑制潜力。

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