METHYLENE BLUE

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Trade Names
Synonyms
Status
Molecule Category Mixture
UNII ZMZ79891ZH
EPA CompTox DTXSID3047009

Structure

InChI Key RBTBFTRPCNLSDE-UHFFFAOYSA-N
Smiles CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1
InChI
InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H24ClN3O3S
Molecular Weight 373.91
AlogP 2.5
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 19.14
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 20.0

Pharmacology

Mechanism of Action Action Reference
Reducing agent None FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 70 - - 24
Membrane receptor
- 550 - - 4.5
Unclassified protein
- - - - 54-67
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Escherichia coli
- - - - 54-67
Homo sapiens
- 70-550 - - 4.5
Plasmodium falciparum
- 4.2-12 - - -
Plasmodium falciparum K1
- 5.2 - - -
Setaria cervi
- - - - 24
Trypanosoma brucei brucei
400 - - - -

Cross References

Resources Reference
ChEBI 43830
ChEMBL CHEMBL191083
DrugBank DB08167
DrugCentral 1763
FDA SRS ZMZ79891ZH
PDB MBT
PubChem 104827
SureChEMBL SCHEMBL109755
ZINC ZINC000012414057
ChEMBL CHEMBL550495
FDA SRS T42P99266K
PubChem 104827
SureChEMBL SCHEMBL1207311
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