MITOXANTRONE

Search structure
Synonyms:
Status: Approved (1987)
Entry Type: Small molecule
Molecule Category: Parent
ATC: L01DB07
UNII: BZ114NVM5P

Structure
InChI Key KKZJGLLVHKMTCM-UHFFFAOYSA-N
Smile 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 Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- 76300 - - -
Enzyme Hydrolase
- 3800-8000 - - -
Enzyme Isomerase
- 5300 - - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase CK2 family
- 660 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Sev family
- 2999 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- 1000 - - -
Enzyme Kinase Protein kinase regulatory subunit
- 660 - - -
Enzyme Ligase
1300 - - - -
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 22500 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- - - - 29
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
- 3390 - 3100 19-27
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- 43900 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- 190-530 - - -
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 1501 - - -
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- 28 - - -
Transporter Primary active transporter ATP-binding cassette ABCG subfamily
- 904 - - -
Unclassified protein
1300 10000 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia, Myeloid, Acute 3 D015470 ClinicalTrials
Lymphoma, T-Cell, Peripheral 3 D016411 ClinicalTrials
Lymphoma, Mantle-Cell 2 D020522 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Granuloma, Lethal Midline 2 D006103 ClinicalTrials
Leukemia, Lymphoid 2 D007945 ClinicalTrials
Lymphoma, Large B-Cell, Diffuse 2 D016403 ClinicalTrials
Multiple Sclerosis 2 D009103 ClinicalTrials
Glioma 1 D005910 ClinicalTrials
Sarcoma 1 D012509 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 65271-80-9
ChEBI 50729
ChEMBL CHEMBL58
DrugBank DB01204
DrugCentral 1821
EPA CompTox DTXSID4046947
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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