Name: Posaconazole hydrate
Rating: 5 (10 reviews)

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HIT ID:HIT212688362
Cas No:1198769-38-8
常用名:Posaconazole hydrate
别名:泊沙康唑水合物
IUPAC:4-{4-[4-(4-{[(3R,5R)-5-(2,4-difluorophenyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]oxolan-3-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-1-[(2S,3S)-2-hydroxypentan-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one hydrate
IUPAC:4-{4-[4-(4-{[(3R,5R)-5-(2,4-difluorophenyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]oxolan-3-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-1-[(2S,3S)-2-hydroxypentan-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one hydrate
InChI key:TUNUVJALSUOKOC-VPJFHDDISA-N

分子式:C37H44F2N8O5
分子量:718.807
氢键供体数 (HBD):1
氢键受体数 (HBA):9
LogP:5.406185
SMILES:O.[H][C@@](C)(O)[C@]([H])(CC)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@]3([H])CO[C@](Cn4cncn4)(C3)c3ccc(F)cc3F)cc2)c1=O
SMILES:O.[H][C@@](C)(O)[C@]([H])(CC)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@]3([H])CO[C@](Cn4cncn4)(C3)c3ccc(F)cc3F)cc2)c1=O

Posaconazole is a broad-spectrum, second generation, triazole compound with antifungal activity. Posaconazole is a sterol C14ɑ demethylase inhibitor (IC50: 0.25 nM). Posaconazole strongly inhibits 14-alpha demethylase, a cytochrome P450-dependent enzyme.

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