Synonyms
Status
Molecule Category Free-form
ATC L01XX53
UNII K6A90IIZ19

Structure

InChI Key XZAFZXJXZHRNAQ-STQMWFEESA-N
Smiles CN[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1OC
InChI
InChI=1S/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)/t12-,13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19N5O4S
Molecular Weight 401.45
AlogP 0.96
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 109.58
Molecular species ZWITTERION
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
DNA inhibitor INHIBITOR PubMed

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 CHEMBL68117
DrugBank DB11999
FDA SRS K6A90IIZ19
PubChem 9952884
SureChEMBL SCHEMBL674441
ZINC ZINC000026186622