Name: IST-622
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT220912039
Cas No:128201-92-3
常用名:IST-622
IUPAC:3-{[(2S,3aS,4R,6S,7R,7aS)-7-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methyl-2-phenyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy}-15-methyl-10,17-dioxo-11,18-dioxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(19),2(7),3,5,8,12(20),13,15-octaen-8-yl 3-ethoxypropanoate
IUPAC:3-{[(2S,3aS,4R,6S,7R,7aS)-7-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methyl-2-phenyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy}-15-methyl-10,17-dioxo-11,18-dioxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(19),2(7),3,5,8,12(20),13,15-octaen-8-yl 3-ethoxypropanoate
InChI key:InChIKey=YAZCVTSUQIJVMZ-SDMTUEQXSA-N

分子式:C44H44O16
分子量:828.82
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12O[C@@H](O[C@]1([H])[C@@H](O[C@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1O)[C@H](Oc1cccc3c(OC(=O)CCOCC)c4c5c(oc(=O)c6c(C)ccc(oc4=O)c56)c13)O[C@@H]2C)c1ccccc1
SMILES:[H][C@@]12O[C@@H](O[C@]1([H])[C@@H](O[C@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1O)[C@H](Oc1cccc3c(OC(=O)CCOCC)c4c5c(oc(=O)c6c(C)ccc(oc4=O)c56)c13)O[C@@H]2C)c1ccccc1

IST-622 is a unique topoisomerase inhibitor, showing significant growth-inhibitory effects against large-cell lung cancer (Lu-116) and gastric adenocarcinoma (St-4).

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