KEGG   DRUG: D08229Help
Entry
D08229                      Drug                                   

Name
Montelukast (INN);
Brondilat (TN)
Formula
C35H36ClNO3S
Exact mass
585.2104
Mol weight
586.1832
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Antiasthmatic;
Leukotrien-receptor antagonist [DS:H00079]
Remark
Same as: 
ATC code: 
Target
cysteinyl leukotriene receptor 1 (CYSLTR1) antagonist [HSA:10800] [KO:K04322]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  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 [HSA:10800] [KO:K04322]
     Montelukast [ATC:R03DC03]
      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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