Name: STAD 2
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214320286
Cas No:1542100-77-5
常用名:STAD 2
别名:STAD-2, STAD2
IUPAC:(2S)-6-amino-N-[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(3S,6S,9S,12S,21S)-21-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-carbamoylpentyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-3-(4-aminobutyl)-9,12,21-trimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohenicos-16-en-12-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}pentyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]-2-[(2S)-6-amino-2-(2-{2-[2-(2-aminoethoxy)ethoxy]ethoxy}acetamido)hexanamido]hexanamide
IUPAC:(2S)-6-amino-N-[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(3S,6S,9S,12S,21S)-21-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-carbamoylpentyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-3-(4-aminobutyl)-9,12,21-trimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohenicos-16-en-12-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}pentyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]-2-[(2S)-6-amino-2-(2-{2-[2-(2-aminoethoxy)ethoxy]ethoxy}acetamido)hexanamido]hexanamide
InChI key:FREADERNJMYCAI-SMFZKPLMSA-N

分子式:C102H182N24O22
分子量:2096.724
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@]1(C)CCCC=CCCC[C@](C)(NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCOCCN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCCN)C(N)=O |w:18.17,@@:108|
SMILES:CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@]1(C)CCCC=CCCC[C@](C)(NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCOCCN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCCN)C(N)=O |w:18.17,@@:108|

STAD-2 is a cell permeable akap disruptor, selectively binding to pka-rii and blocking the interaction of pka-ri with akap

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