O6BTG-octylglucoside | Glucose-conjugated MGMT inhibitor | CAS 382607-78-5 | AnyMole

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HIT212671254

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HIT212671254

HIT ID:HIT212671254
Cas No:382607-78-5
常用名:O6BTG-octylglucoside
别名:Glucose-conjugated MGMT inhibitor
IUPAC:(2R,3R,4R,5S,6R)-2-[(8-{2-amino-6-[(4-bromothiophen-2-yl)methoxy]-9H-purin-9-yl}octyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC:(2R,3R,4R,5S,6R)-2-[(8-{2-amino-6-[(4-bromothiophen-2-yl)methoxy]-9H-purin-9-yl}octyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
InChI key:WAAZBVOGWRQLMB-PUIBNRJISA-N

分子式:C24H34BrN5O7S
分子量:616.53
氢键供体数 (HBD):5
氢键受体数 (HBA):11
LogP:2.5145447
SMILES:[H][C@]1(CO)O[C@@]([H])(OCCCCCCCCn2cnc3c(OCc4cc(Br)cs4)nc(N)nc23)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
SMILES:[H][C@]1(CO)O[C@@]([H])(OCCCCCCCCn2cnc3c(OCc4cc(Br)cs4)nc(N)nc23)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

O6BTG-octylglucoside is a potent O6-methylguanine-DNAmethyl-transferase (MGMT) inhibitor (IC50s: 10 nM and 32 nM in HeLa S3 cells and in vitro (cell extracts)).

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