| Entry |
|
|---|
| Name |
Montelukast (INN);
Brondilat (TN) |
|---|
| Formula |
C35H36ClNO3S
|
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| Exact mass |
585.2104
|
|---|
| Mol weight |
586.1832
|
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| Structure |
|
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| Simcomp |
|
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| Class |
Anti-allergic agent
DG01541 Cysteinyl leukotriene receptor antagonist
Metabolizing enzyme substrate
DG02918 CYP2C8 substrate
DG01642 CYP2C9 substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
|
|---|
| Remark |
| Product (DG01066): | D00529<JP/US> |
|
|---|
| Efficacy |
Antiallergic, Antiasthmatic, Leukotriene receptor antagonist |
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Metabolism |
Enzyme: CYP2C8 [HSA: 1558], CYP2C9 [HSA: 1559], CYP3A4 [HSA: 1576]
|
|---|
| Interaction |
|
|---|
| Structure map |
| map07228 | 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)
Drug groups [BR:br08330]
Anti-allergic agent
DG01541 Cysteinyl leukotriene receptor antagonist
DG01066 Montelukast
D08229 Montelukast
Metabolizing enzyme substrate
DG02918 CYP2C8 substrate
DG01066 Montelukast
D08229 Montelukast
DG01642 CYP2C9 substrate
DG01066 Montelukast
D08229 Montelukast
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG01066 Montelukast
D08229 Montelukast
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Cysteinyl leukotriene
CYSLTR1
D08229 Montelukast (INN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D08229
Drug groups [BR:br08330]
Anti-allergic agent
DG01541 Cysteinyl leukotriene receptor antagonist
DG01066 Montelukast
Metabolizing enzyme substrate
DG02918 CYP2C8 substrate
DG01066 Montelukast
DG01642 CYP2C9 substrate
DG01066 Montelukast
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG01066 Montelukast
|
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| Other DBs |
|
|---|
| KCF data |
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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