IBD Research Resource Center

BioID	bio3139
Name	METHYLENE BLUE
ChEMBL ID	CHEMBL550495
Molecular Formula	C16H24ClN3O3S
Molecular Weight	373.91
Molecular Weight (Monoisotopic)	284.1216
Type	Small molecule
Max Phase	Phase 4
Target ID	Tar12
Target Name	Toll-like receptor 9 (TLR9)
Synonyms	BASIC BLUE 9\|BASIC BLUE 9 TRIHYDRATE\|C.I. 52015\|C.I. BASIC BLUE 9\|C.I. BASIC BLUE 9 TRIHYDRATE\|CHLORURE DE METHYLTHIONINIUM\|CI 52015\|CI-52015\|CLORURO DE METILTIONINIO\|LOWACRYL BLUE 9\|METHYLENE BLUE\|METHYLENE BLUE ANHYDROUS\|METHYLENE BLUE TRIHYDRATE\|METHYLENIUM CERULEUM\|METHYLTHIONINE CHLORIDE\|METHYLTHIONINE HYDROCHLORIDE\|METHYLTHIONINIUM CHLORIDE\|NSC-215213\|NSC-617593\|NSC-759135\|PROVAYBLUE\|TRX-0014\|TRX0014\|UROLENE BLUE
Smiles	CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.O.[Cl-]
Inchi	InChI=1S/C16H18N3S.ClH.3H2O/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;1H;3*1H2/q+1;;;;/p-1
Inchi Key	XQAXGZLFSSPBMK-UHFFFAOYSA-M
Molecular Species	NEUTRAL
Targets	38.0
Bioactivities	88.0
Np Likeness Score	-1.55
Records Key	['METHYLENE BLUE', 'SID17388909', 'MB trihydrate', 'SID144209723', 'METHYLENE BLUE', 'METHYLENE BLUE', 'METHYLENE BLUE', 'Methylene blue', 'METHYLENE BLUE', 'METHYLENE BLUE', 'METHYLENE BLUE', '52', 'METHYLENE BLUE']
Records Name	['METHYLENE BLUE', 'SID17388909', 'Methylene blue trihydrate', 'SID144209723', 'METHYLENE BLUE', 'METHYLENE BLUE', 'METHYLENE BLUE', 'Methylene blue trihydrate', 'METHYLENE BLUE', 'METHYLENE BLUE', 'METHYLENE BLUE', 'Methylene blue trihydrate', 'METHYLENE BLUE']
Withdrawn Flag	False
Orphan	0