Name: GNA002
Rating: 5 (10 reviews)

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HIT ID:HIT212671280
Cas No:1385035-79-9
常用名:GNA002
IUPAC:(2Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0^{2,11}.0^{2,15}.0^{4,9}]octadeca-4(9),5,7,11-tetraen-15-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide
IUPAC:(2Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0^{2,11}.0^{2,15}.0^{4,9}]octadeca-4(9),5,7,11-tetraen-15-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide
InChI key:HJJVIXXMFVHPER-QDCPMVOQSA-N

分子式:C42H55NO8
分子量:701.901
氢键供体数 (HBD):3
氢键受体数 (HBA):8
LogP:7.9567475
SMILES:[H][C@@]12[#6][C@@]3([H])[#6]=[#6]4-[#6](=O)-c5c(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c5-[#8][C@@]14[C@@]([#6]\[#6]=[#6](\[#6])-[#6](=O)-[#7]-[#6]-[#6]-[#8]-[#6]-[#6])([#8]C2([#6])[#6])[#6]3=O |t:5,TLB:35:34:1.2:5.6,47:34:1.2:5.6,32:33:47.48:51.2.3,5:3:47.48:33,THB:6:33:47.48:51.2.3|
SMILES:[H][C@@]12[#6][C@@]3([H])[#6]=[#6]4-[#6](=O)-c5c(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c5-[#8][C@@]14[C@@]([#6]\[#6]=[#6](\[#6])-[#6](=O)-[#7]-[#6]-[#6]-[#8]-[#6]-[#6])([#8]C2([#6])[#6])[#6]3=O |t:5,TLB:35:34:1.2:5.6,47:34:1.2:5.6,32:33:47.48:51.2.3,5:3:47.48:33,THB:6:33:47.48:51.2.3|

GNA002 is a highly potent, specific, and covalent EZH2 (Enhancer of zeste homolog 2) inhibitor (IC50: 1.1 μM).

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