Name: MRS5698
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212693136
Cas No:1377273-00-1
常用名:MRS5698
别名:MRS-5698, MRS 5698
IUPAC:(1S,2R,3S,4R,5S)-4-(6-{[(3-chlorophenyl)methyl]amino}-2-[2-(3,4-difluorophenyl)ethynyl]-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
IUPAC:(1S,2R,3S,4R,5S)-4-(6-{[(3-chlorophenyl)methyl]amino}-2-[2-(3,4-difluorophenyl)ethynyl]-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
InChI key:LYLLLJJYBWLGHW-CIZVZKTGSA-N

分子式:C28H23ClF2N6O3
分子量:564.98
氢键供体数 (HBD):4
氢键受体数 (HBA):7
LogP:3.5481384
SMILES:[H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1ccc(F)c(F)c1)C(=O)NC
SMILES:[H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1ccc(F)c(F)c1)C(=O)NC

MRS5698 is a high affinity and selective agonist of A3 adenosine receptor (Ki ~ 3 nM) protects against chronic neuropathic pain. MRS5698 displays >1000-fold selectivity over A1 and A2A adenosine receptors

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