Name: Cyclotraxin B
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218698082
Cas No:1203586-72-4
常用名:Cyclotraxin B
IUPAC:(3S,9S,12S,15S,18S,24R,29R,32S,37aS)-29-amino-15-(4-aminobutyl)-32-(carbamoylmethyl)-18-(2-carboxyethyl)-12-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3-[2-(methylsulfanyl)ethyl]-1,4,7,10,13,16,19,22,30,33-decaoxo-tetratriacontahydro-1H-pyrrolo[2,1-b1]1,2-dithia-5,8,11,14,17,20,23,26,29,32-decaazacyclopentatriacontane-24-carboxylic acid
IUPAC:(3S,9S,12S,15S,18S,24R,29R,32S,37aS)-29-amino-15-(4-aminobutyl)-32-(carbamoylmethyl)-18-(2-carboxyethyl)-12-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3-[2-(methylsulfanyl)ethyl]-1,4,7,10,13,16,19,22,30,33-decaoxo-tetratriacontahydro-1H-pyrrolo[2,1-b1]1,2-dithia-5,8,11,14,17,20,23,26,29,32-decaazacyclopentatriacontane-24-carboxylic acid
InChI key:JLBMMJHZUYBFGX-ZHTCEXBHSA-N

分子式:C48H73N13O17S3
分子量:1200.37
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O)[C@@H](C)O)C(O)=O
SMILES:CSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O)[C@@H](C)O)C(O)=O

Antagonist of TrkB receptors; inhibits BDNF-induced TrkB activity (IC50 = 0.30 nM). Allosterically alters TrkB receptor conformation but does not alter BDNF binding. Prevents BDNF-induced cold allodynia in mice. Also shown to exhibit putative anxiolytic properties in mice.

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