Isofistularin-3 | AnyMole

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HIT212672368

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HIT212672368

HIT ID:HIT212672368
Cas No:
常用名:Isofistularin-3
IUPAC:(5S,10R)-7,9-dibromo-N-[(2S)-3-{2,6-dibromo-4-[(1S)-2-{[(5R,10S)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-1-hydroxyethyl]phenoxy}-2-hydroxypropyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide
IUPAC:(5S,10R)-7,9-dibromo-N-[(2S)-3-{2,6-dibromo-4-[(1S)-2-{[(5R,10S)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-1-hydroxyethyl]phenoxy}-2-hydroxypropyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide
InChI key:TURTULDFIIAPTC-GIGRZPOESA-N

分子式:C31H30Br6N4O11
分子量:1114.022
氢键供体数 (HBD):6
氢键受体数 (HBA):13
LogP:2.2509513
SMILES:COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NC[C@H](O)COc2c(Br)cc(cc2Br)[C@H](O)CNC(=O)C2=NO[C@]3(C2)C=C(Br)C(OC)=C(Br)[C@H]3O)C=C1Br |c:2,9,53,t:36,42,47|
SMILES:COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NC[C@H](O)COc2c(Br)cc(cc2Br)[C@H](O)CNC(=O)C2=NO[C@]3(C2)C=C(Br)C(OC)=C(Br)[C@H]3O)C=C1Br |c:2,9,53,t:36,42,47|

Isofistularin-3, as a DNA demethylating agent, induces cell cycle arrest and sensitization to TRAIL in cancer cells. Isofistularin-3 can be used as an ADC cytotoxin.Isofistularin-3 is a direct, DNA-competitive DNMT1 inhibitor, with an IC50 of 13.5 μM.

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