KEGG   DRUG: MontelukastHelp
Entry
D08229                      Drug                                   

Name
Montelukast (INN);
Brondilat (TN)
Formula
C35H36ClNO3S
Exact mass
585.2104
Mol weight
586.1832
Structure
Mol fileKCF fileDB searchJmolKegDraw
Class
Anti-allergic agent
 DG01541  Cysteinyl leukotriene receptor antagonist
Cyp substrate
 DG01633  CYP3A4 substrate
Cyp inhibitor
 DG01641  CYP2C8 inhibitor
Cyp inducer
 DG01637  CYP1A2 inducer
Remark
Same as: 
ATC code: 
Chemical group: 
Activity
Antiasthmatic, Leukotrien-receptor antagonist
Target
cysteinyl leukotriene receptor 1 (CYSLTR1) [HSA:10800] [KO:K04322]
  Pathway
Calcium signaling pathway
Neuroactive ligand-receptor interaction
Metabolism
Enzyme: CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
Interaction
CYP induction: CYP1A2 [HSA:1544]
CYP inhibition: CYP2C8 [HSA:1558]
Drug interaction
Structure map
Eicosanoids
Eicosanoid receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 R RESPIRATORY SYSTEM
  R03 DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
   R03D OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
    R03DC Leukotriene receptor antagonists
     R03DC03 Montelukast
      D08229  Montelukast (INN)
USP drug classification [BR:br08302]
 Respiratory Tract/Pulmonary Agents
  Antileukotrienes
   Montelukast
    D08229  Montelukast (INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Cysteinyl leukotriene
    cysteinyl leukotriene receptor 1
     Montelukast
      D08229  Montelukast (INN)
Cytochrome P450 interactions [BR:br08309]
 CYP inhbitors
  CYP2C8
   Montelukast
    D08229  Montelukast (INN)
 CYP inducers
  CYP1A2
   Montelukast
    D08229  Montelukast (INN)
 CYP substrates
  CYP2C8
   Montelukast
    D08229  Montelukast (INN)
  CYP2C9
   Montelukast
    D08229  Montelukast (INN)
  CYP3A4
   Montelukast
    D08229  Montelukast (INN)
BRITE hierarchy
Other DBs
CAS: 
158966-92-8
PubChem: 
DrugBank: 
PDB-CCD: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        41
            1   C1z C    28.9800  -14.8400
            2   C1x C    28.2800  -13.5800
            3   C1x C    27.5800  -14.8400
            4   C1b C    28.9800  -16.2400
            5   C1b C    30.2400  -14.1400
            6   S2a S    27.7900  -16.9400
            7   C1c C    27.7900  -18.3400
            8   C8y C    26.6000  -19.0400
            9   C1b C    28.9800  -19.0400
            10  C8x C    25.3400  -18.3400
            11  C8x C    26.6000  -20.4400
            12  C1b C    30.2400  -18.3400
            13  C8y C    24.1500  -19.0400
            14  C8x C    25.4100  -21.1400
            15  C8y C    31.4300  -18.9700
            16  C2b C    22.9600  -18.3400
            17  C8x C    24.1500  -20.4400
            18  C8y C    31.4300  -20.3700
            19  C8x C    32.6200  -18.2700
            20  C2b C    21.7000  -19.0400
            21  C8x C    32.6200  -21.0700
            22  C1d C    30.2400  -21.0700
            23  C8x C    33.8800  -18.9700
            24  C8y C    20.5100  -18.3400
            25  C8x C    33.8800  -20.3700
            26  C1a C    28.9800  -21.7700
            27  N5x N    19.3200  -19.0400
            28  C8x C    20.5100  -16.9400
            29  C8y C    18.1300  -18.3400
            30  C8x C    19.3200  -16.2400
            31  C8y C    18.1300  -16.9400
            32  C8x C    16.8700  -19.0400
            33  C8x C    16.8700  -16.2400
            34  C8y C    15.6800  -18.3400
            35  C8x C    15.6800  -16.9400
            36  X   Cl   14.4900  -19.0400
            37  C6a C    31.4300  -14.7700
            38  O6a O    32.6200  -14.0700
            39  O6a O    31.4300  -16.1700
            40  C1a C    30.9400  -22.3300
            41  O1a O    29.5400  -19.8800
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     4   6 1
            6     7   6 1 #Down
            7     7   8 1
            8     7   9 1
            9     8  10 2
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   15  18 2
            18   15  19 1
            19   16  20 2
            20   18  21 1
            21   18  22 1
            22   19  23 2
            23   20  24 1
            24   21  25 2
            25   22  26 1
            26   24  27 2
            27   24  28 1
            28   27  29 1
            29   28  30 2
            30   29  31 2
            31   29  32 1
            32   31  33 1
            33   32  34 2
            34   33  35 2
            35   34  36 1
            36    2   3 1
            37   14  17 1
            38   23  25 1
            39   30  31 1
            40   34  35 1
            41    5  37 1
            42   37  38 1
            43   37  39 2
            44   22  40 1
            45   22  41 1

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