ALDOXORUBICIN

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Synonyms
Status
Molecule Category Free-form
UNII C28MV4IM0B

Structure

InChI Key OBMJQRLIQQTJLR-USGQOSEYSA-N
Smiles COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChI
InChI=1S/C37H42N4O13/c1-17-32(46)20(38)13-27(53-17)54-22-15-37(51,23(16-42)39-40-24(43)9-4-3-5-12-41-25(44)10-11-26(41)45)14-19-29(22)36(50)31-30(34(19)48)33(47)18-7-6-8-21(52-2)28(18)35(31)49/h6-8,10-11,17,20,22,27,32,42,46,48,50-51H,3-5,9,12-16,38H2,1-2H3,(H,40,43)/b39-23+/t17-,20-,22-,27-,32+,37-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H42N4O13
Molecular Weight 750.76
AlogP 0.39
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 12.0
Polar Surface Area 267.84
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 54.0

Pharmacology

Mechanism of Action Action Reference
DNA topoisomerase II alpha inhibitor INHIBITOR PubMed

Target Conservation

Protein: DNA topoisomerase II alpha
Description: DNA topoisomerase 2-alpha
Organism : Homo sapiens
P11388 ENSG00000131747

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL2107818
DrugBank DB06013
FDA SRS C28MV4IM0B
PubChem 9810709
SureChEMBL SCHEMBL15221892
ZINC ZINC000085540119
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