Name: aStAx-35R
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218849896
Cas No:
常用名:aStAx-35R
IUPAC:2-[(3S,6S,9S,12S,21S)-9-[(2S)-butan-2-yl]-21-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-12-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-acetamidopentanamido]pentanamido]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]formamido}pentanamido]-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohenicos-16-en-3-yl]acetic acid
IUPAC:2-[(3S,6S,9S,12S,21S)-9-[(2S)-butan-2-yl]-21-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-12-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-acetamidopentanamido]pentanamido]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]formamido}pentanamido]-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohenicos-16-en-3-yl]acetic acid
InChI key:BTMNVNJATGXPJV-GXOYJAHXSA-N

分子式:C111H178N40O20
分子量:2392.905
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]1(NC(=O)[C@](C)(CCCC=CCCC[C@](C)(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)[C@@H](C)CC
SMILES:[H][C@]1(NC(=O)[C@](C)(CCCC=CCCC[C@](C)(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)[C@@H](C)CC

aStAx-35R 是一种钉合肽，能够拮抗核内β-catenin，并抑制Wnt信号传导。它通过竞争性阻止β-catenin与TCF4的结合来发挥作用，选择性地抑制Wnt依赖性癌细胞的生长。

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