Name: CEM114
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214323290
Cas No:2279062-54-1
常用名:CEM114
IUPAC:3-({3-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-en-17-yl]propyl}sulfanyl)-N-(2-{2-[2-(2-{4-[(4-{2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-1H-1,3-benzodiazol-2-yl]ethyl}-2-fluorophenoxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethyl)propanamide
IUPAC:3-({3-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-en-17-yl]propyl}sulfanyl)-N-(2-{2-[2-(2-{4-[(4-{2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-1H-1,3-benzodiazol-2-yl]ethyl}-2-fluorophenoxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethyl)propanamide
InChI key:JPTHTRDMYPXUQU-RUIZCASWSA-N

分子式:C84H122FN9O19S
分子量:1613
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CCCCN1C(=O)C(=O)[C@]1(O)O[C@@]([H])([C@H](C[C@H]1C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CCCSCCC(=O)NCCOCCOCCOCCn1cc(COc3ccc(CCc4nc5cc(ccc5n4CCN4CCOCC4)-c4c(C)noc4C)cc3F)nn1)C(=O)C[C@H](O)[C@@H](C)[C@H](OC2=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC)OC |t:30|
SMILES:[H][C@@]12CCCCN1C(=O)C(=O)[C@]1(O)O[C@@]([H])([C@H](C[C@H]1C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CCCSCCC(=O)NCCOCCOCCOCCn1cc(COc3ccc(CCc4nc5cc(ccc5n4CCN4CCOCC4)-c4c(C)noc4C)cc3F)nn1)C(=O)C[C@H](O)[C@@H](C)[C@H](OC2=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC)OC |t:30|

CEM114 is a potent chemical compound known as a chemical epigenetic modifier (CEM). It functions by employing CRISPR-Cas9 systems to harness endogenous chromatin machinery, thereby exerting its epigenetic modifying effects.

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