MITOXANTRONE

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Synonyms
Status
Molecule Category Free-form
ATC L01DB07
UNII BZ114NVM5P
EPA CompTox DTXSID4046947

Structure

InChI Key KKZJGLLVHKMTCM-UHFFFAOYSA-N
Smiles O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H28N4O6
Molecular Weight 444.49
AlogP -0.14
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 12.0
Polar Surface Area 163.18
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase CK2 family
- 660 - - -
Enzyme Kinase Protein kinase regulatory subunit
- 660 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- - - - 29-81
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Purine receptor
- - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 18.9-84.4
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- 190-830 - - -
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- 27.5 - - -
Transporter Primary active transporter ATP-binding cassette ABCG subfamily
- 903.8 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
400 - - - -
Cricetulus griseus
- 1-10 - - -
Enterobacter cloacae
- - - - 0
Homo sapiens
30-760 0.024-960 - - -11-84.4
Mus musculus
- 0.04-395 - - 49.2
Mycobacterium tuberculosis
- 800 - - -
Plasmodium falciparum
- 0.59-630.96 - - -
Plasmodium falciparum 7G8
- 0.93 - - -
Plasmodium falciparum D10
- 1.48 - - -
Plasmodium falciparum HB3
- 0.83-794.33 - - -
Rattus norvegicus
- 10 - - 84.6

Cross References

Resources Reference
ChEBI 50729
ChEMBL CHEMBL58
DrugBank DB01204
DrugCentral 1821
FDA SRS BZ114NVM5P
Human Metabolome Database HMDB0015335
Guide to Pharmacology 7242
KEGG C11195
PDB MIX
PharmGKB PA450526
PubChem 4212
SureChEMBL SCHEMBL3000
ZINC ZINC000003794794
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