MBT

3,7-BIS(DIMETHYLAMINO)PHENOTHIAZIN-5-IUM

Created:	2007-04-13
Last modified:	2020-06-05

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6 entries where MBT is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	38
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	16

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Chemical Component Summary
Name	3,7-BIS(DIMETHYLAMINO)PHENOTHIAZIN-5-IUM
Synonyms	METHYLENE BLUE
Systematic Name (OpenEye OEToolkits)	N,N,N',N'-tetramethylphenothiazin-5-ium-3,7-diamine
Formula	C₁₆ H₁₈ N₃ S
Molecular Weight	284.399
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[s+]1c3c(nc2c1cc(cc2)N(C)C)ccc(N(C)C)c3
SMILES	CACTVS	3.341	CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C
SMILES	OpenEye OEToolkits	1.5.0	CN(C)c1ccc2c(c1)[s+]c3cc(ccc3n2)N(C)C
Canonical SMILES	CACTVS	3.341	CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	CN(C)c1ccc2c(c1)[s+]c3cc(ccc3n2)N(C)C
InChI	InChI	1.03	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
InChIKey	InChI	1.03	RBTBFTRPCNLSDE-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08167
Name	Methylthioninium
Groups	experimental investigational
Synonyms	Methylthioninium Methylene blue cation
Categories	Oxidation-Reduction Activity Oxidation-Reduction Agent Serotonergic Drugs Shown to Increase Risk of Serotonin Syndrome
CAS number	7060-82-4

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Acetylcholinesterase	MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRG...	unknown
Bacterial regulatory protein, TetR family	MRTSKKEMILRTAIDYIGEYSLETLSYDSLAEATGLSKSGLIYHFPSRHA...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource Name	Reference
Pharos	CHEMBL191083
PubChem	4139
ChEMBL	CHEMBL191083
ChEBI	CHEBI:43830
CCDC/CSD	KEZBIB, KEYZUK, KEZBAT, MAPAZT11, KEZBOH, ENEXON
COD	2206153, 2242479, 2242478, 4345293