Name: IMG-2005
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218903726
Cas No:
常用名:IMG-2005
IUPAC:(3S)-3-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-3-methylpentanamido]hexanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-3-phenylpropanamido]-4-carbamoylbutanamido]-3-carbamoylpropanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-(methylsulfanyl)butanamido]hexanamido]-3-(1H-indol-3-yl)propanamido]hexanamido]hexanamido]-5-carbamimidamidopentanamido]-3-{[(1S)-1-{[(2S)-1-[(2S)-2-[({[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}propanoic acid
IUPAC:(3S)-3-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-3-methylpentanamido]hexanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-3-phenylpropanamido]-4-carbamoylbutanamido]-3-carbamoylpropanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-(methylsulfanyl)butanamido]hexanamido]-3-(1H-indol-3-yl)propanamido]hexanamido]hexanamido]-5-carbamimidamidopentanamido]-3-{[(1S)-1-{[(2S)-1-[(2S)-2-[({[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}propanoic acid
InChI key:BEYOJVFJVYPVNN-ZZOOTKSUSA-N

分子式:C140H227N45O33S
分子量:3100.7
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(O)=O
SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(O)=O

IMG-2005 作为一种TLR信号通路抑制剂，其机制是模拟MyD88的Toll/白介素-1 受体 (TIR) 结构域，从而防止其同源二聚体化。这种阻断作用可导致气管上皮细胞损伤，并可能触发肺部免疫相关疾病的发生。

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规格
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1

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