BERUBICIN HYDROCHLORIDE

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Synonyms
Status
Molecule Category Salt-form
UNII 7BA3X03948

Structure

InChI Key GPMIHHFZKBVWAZ-LMMKTYIZSA-N
Smiles COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](OCc2ccccc2)[C@H](C)O1.Cl
InChI
InChI=1S/C34H35NO11.ClH/c1-16-33(44-15-17-7-4-3-5-8-17)20(35)11-24(45-16)46-22-13-34(42,23(37)14-36)12-19-26(22)32(41)28-27(30(19)39)29(38)18-9-6-10-21(43-2)25(18)31(28)40;/h3-10,16,20,22,24,33,36,39,41-42H,11-15,35H2,1-2H3;1H/t16-,20-,22-,24-,33+,34-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H36ClNO11
Molecular Weight 670.11
AlogP 2.23
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 195.07
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 46.0

Pharmacology

Mechanism of Action Action Reference
DNA topoisomerase II inhibitor INHIBITOR Other

Target Conservation

Protein: DNA topoisomerase II
Description: DNA topoisomerase 2-alpha
Organism : Homo sapiens
P11388 ENSG00000131747
Protein: DNA topoisomerase II
Description: DNA topoisomerase 2-beta
Organism : Homo sapiens
Q02880 ENSG00000077097

Cross References

Resources Reference
ChEMBL CHEMBL2103796
FDA SRS 7BA3X03948
PubChem 9874591
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