mitoxantrone   Click here for help

GtoPdb Ligand ID: 7242

Synonyms: CL-232315 | Novantrone®
Approved drug PDB Ligand
mitoxantrone is an approved drug (FDA (1987))
Compound class: Synthetic organic
Comment: Marketed formulations may contain mitoxantrone hydrochloride (PubChem CID 5458171).
Click here for help
IUPHAR Pharmacology Education Project (PEP) logo

View more information in the IUPHAR Pharmacology Education Project: mitoxantrone

2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 8
Hydrogen bond donors 8
Rotatable bonds 12
Topological polar surface area 163.18
Molecular weight 444.2
XLogP -0.6
No. Lipinski's rules broken 2
Click here for help
Canonical SMILES OCCNCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCNCCO
Isomeric SMILES OCCNCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCNCCO
InChI InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
1. Hasinoff BB, Liang H, Wu X, Guziec LJ, Guziec Jr FS, Marshall K, Yalowich JC. (2008)
The structure-based design, synthesis and biological evaluation of DNA-binding bisintercalating bisanthrapyrazole anticancer compounds.
Bioorg Med Chem, 16 (7): 3959-68. [PMID:18258442]