AMRUBICIN HYDROCHLORIDE

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Synonyms
Status
Molecule Category Salt-form
UNII EUL6MP8FZW
Parent Compound: AMRUBICIN

Structure

InChI Key BHMLHEQFWVQAJS-IITOGVPQSA-N
Smiles CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O.Cl
InChI
InChI=1S/C25H25NO9.ClH/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31;/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3;1H/t14-,15+,16-,17-,25-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H26ClNO9
Molecular Weight 519.93
AlogP 0.63
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 176.61
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
DNA topoisomerase II alpha inhibitor INHIBITOR PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 820-940 - - -

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL481958
FDA SRS EUL6MP8FZW
PubChem 114897
SureChEMBL SCHEMBL491010
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