Name: Edotecarin
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212708563
Cas No:174402-32-5
常用名:Edotecarin
别名:PF 804950, J 107088
IUPAC:13-[(1,3-dihydroxypropan-2-yl)amino]-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione
IUPAC:13-[(1,3-dihydroxypropan-2-yl)amino]-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione
InChI key:QMVPQBFHUJZJCS-NTKFZFFISA-N

分子式:C29H28N4O11
分子量:608.56
氢键供体数 (HBD):10
氢键受体数 (HBA):12
LogP:-1.2619505
SMILES:OCC(CO)NN1C(=O)c2c(C1=O)c1c3ccc(O)cc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1c1[nH]c3cc(O)ccc3c21
SMILES:OCC(CO)NN1C(=O)c2c(C1=O)c1c3ccc(O)cc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1c1[nH]c3cc(O)ccc3c21

Edotecarin is a potent topoisomerase I inhibitor. It can decrease single-strand DNA cleavage (IC50: 50 nM).

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