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).
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2D Structure
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Physico-chemical Properties
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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
SMILES / InChI / InChIKey
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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
InChI Key KKZJGLLVHKMTCM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1987))
IUPAC Name Click here for help
1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-dihydroanthracene-9,10-dione
International Nonproprietary Names Click here for help
INN number INN
4922 mitoxantrone
Synonyms Click here for help
CL-232315 | Novantrone®
Database Links Click here for help
CAS Registry No. 65271-80-9
ChEMBL Ligand CHEMBL58
DrugBank Ligand DB01204
DrugCentral Ligand 1821
GtoPdb PubChem SID 178103816
PubChem CID 4212
RCSB PDB Ligand MIX
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Wikipedia Mitoxantrone