Name: SIRT1/2/3-IN-1
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218850615
Cas No:2413212-06-1
常用名:SIRT1/2/3-IN-1
IUPAC:(2S)-6-ethanethioamido-2-{[(8S,11S)-8-[(1H-imidazol-5-yl)methyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]formamido}-N-[(10S,13S)-10-[2-(methylsulfanyl)ethyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]hexanamide
IUPAC:(2S)-6-ethanethioamido-2-{[(8S,11S)-8-[(1H-imidazol-5-yl)methyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]formamido}-N-[(10S,13S)-10-[2-(methylsulfanyl)ethyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]hexanamide
InChI key:ZBRJJUKVURYJIL-HECCNADXSA-N

分子式:C46H63N9O8S2
分子量:934.19
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CSCC[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCCCNC1=O)cc2)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N1)cc2
SMILES:CSCC[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCCCNC1=O)cc2)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N1)cc2

SIRT1/2/3-IN-1 (compound 10) 为高效、选择性并具细胞渗透性的 SIRT1/2/3 抑制剂，其对 SIRT1、SIRT2 和 SIRT3 的 IC50 值分别为 0.54、0.253、0.72 μM，适用于癌症研究。

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