Name: Ara-F-NAD+
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214322404
Cas No:133575-27-6
常用名:Ara-F-NAD+
IUPAC:1-[(2R,3S,4R,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3-fluoro-4-hydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium
IUPAC:1-[(2R,3S,4R,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3-fluoro-4-hydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium
InChI key:JSGNSBZQCQQLEF-IVHCLJLKSA-N

分子式:C21H26FN7O13P2
分子量:665.421
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H]1F
SMILES:NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H]1F

Ara-F-NAD+, an arabino analogue of NAD + , is a potent, slow-binding CD38 NADase inhibitor, with a K i of 169 nM.

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