KEGG   DRUG: Methylene blue
Entry
D02312                      Drug                                   

Name
Methylene blue (USP);
Methylthioninium chloride;
Methylthioninium chloride proveblue (TN)
Product
Formula
C16H18N3S. 3H2O. Cl
Exact mass
373.1227
Mol weight
373.8981
Structure
Simcomp
Class
Metabolizing enzyme inhibitor
 DG01634  CYP1A2 inhibitor
 DG02892  CYP2B6 inhibitor
 DG01643  CYP2C9 inhibitor
 DG01933  CYP2C19 inhibitor
Remark
ATC code: V03AB17 V04CG05
Chemical structure group: DG01156
Product (DG01156): D02312<US> D10537<JP>
Efficacy
Antimethemoglobinemic, Antidote (to cyanide poisoning)
  Disease
Methemoglobinemia [DS:H00235]
Interaction
CYP inhibition: CYP1A2 [HSA:1544], CYP2B6 [HSA:1555], CYP2C9 [HSA:1559], CYP2C19 [HSA:1557]
Structure map
map07029  Antipsychotics - phenothiazines
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 V VARIOUS
  V03 ALL OTHER THERAPEUTIC PRODUCTS
   V03A ALL OTHER THERAPEUTIC PRODUCTS
    V03AB Antidotes
     V03AB17 Methylthioninium chloride
      D02312  Methylene blue (USP) <US>
  V04 DIAGNOSTIC AGENTS
   V04C OTHER DIAGNOSTIC AGENTS
    V04CG Tests for gastric secretion
     V04CG05 Methylthioninium chloride
      D02312  Methylene blue (USP) <US>
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Methylene blue
    D02312  Methylene blue (USP)
Drug groups [BR:br08330]
 Metabolizing enzyme inhibitor
  DG01634  CYP1A2 inhibitor
   DG01156  Methylthioninium chloride
    D02312  Methylene blue
  DG02892  CYP2B6 inhibitor
   DG01156  Methylthioninium chloride
    D02312  Methylene blue
  DG01643  CYP2C9 inhibitor
   DG01156  Methylthioninium chloride
    D02312  Methylene blue
  DG01933  CYP2C19 inhibitor
   DG01156  Methylthioninium chloride
    D02312  Methylene blue
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D02312
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D02312
Pharmacogenomic biomarkers [br08341.html]
 Polymorphisms and mutations affecting drug response
  D02312
Drug groups [BR:br08330]
 Metabolizing enzyme inhibitor
  DG01634  CYP1A2 inhibitor
   DG01156  Methylthioninium chloride
  DG02892  CYP2B6 inhibitor
   DG01156  Methylthioninium chloride
  DG01643  CYP2C9 inhibitor
   DG01156  Methylthioninium chloride
  DG01933  CYP2C19 inhibitor
   DG01156  Methylthioninium chloride
Other DBs
CAS: 7220-79-3
PubChem: 7849371
ChEMBL: CHEMBL550495
LigandBox: D02312
NIKKAJI: J244.741J
LinkDB
KCF data

ATOM        24
            1   C8y C    21.0700  -14.3500
            2   C8y C    21.0700  -15.7500
            3   S2x S    22.2824  -16.4500 #+
            4   C8y C    23.4949  -15.7500
            5   C8y C    23.4949  -14.3500
            6   N5x N    22.2824  -13.6500
            7   C8x C    24.7073  -16.4500
            8   C8y C    25.9197  -15.7500
            9   C8x C    25.9197  -14.3500
            10  C8x C    24.7073  -13.6500
            11  C8x C    19.8576  -13.6500
            12  C8x C    18.6451  -14.3500
            13  C8y C    18.6451  -15.7500
            14  C8x C    19.8576  -16.4500
            15  N1c N    27.1173  -16.4415
            16  C1a C    28.3056  -15.7555
            17  C1a C    27.1174  -17.8497
            18  N1c N    17.4140  -16.4610
            19  C1a C    16.2088  -15.7653
            20  C1a C    17.4143  -17.8499
            21  X   Cl   22.3300  -18.0600 #-
            22  O0  O    33.7400  -16.1700
            23  O0  O    33.7400  -16.1700
            24  O0  O    33.7400  -16.1700
BOND        22
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    2  14 1
            17    8  15 1
            18   15  16 1
            19   15  17 1
            20   13  18 1
            21   18  19 1
            22   18  20 1
BRACKET     1    31.7800  -16.8700   31.7800  -15.1900
            1    34.3700  -15.1900   34.3700  -16.8700
            1  3
 ORIGINAL  1   22
 REPEAT    1   23  24

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