| Entry |
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| Name |
Indacaterol acetate (JAN) |
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| Formula |
C24H28N2O3. C2H4O2
|
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| Exact mass |
452.2311
|
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| Mol weight |
452.54
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| Structure |
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| Simcomp |
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| Class |
Cardiovascular agent
DG01456 Adrenergic receptor agonist
DG01455 beta-Adrenergic receptor agonist
DG01452 beta2-Adrenergic receptor agonist
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
Transporter substrate
DG01665 ABCB1 substrate
|
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| Remark |
| Product (DG01057): | D09319<JP> |
| Product (mixture): | D11861<JP> D11862<JP> |
|
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| Efficacy |
Bronchodilator, beta2-Adrenergic receptor agonist |
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| Comment |
Phenethylamine derivative
|
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| Target |
|
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| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
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| Metabolism |
Enzyme: CYP3A4 [HSA: 1576]
Transporter: ABCB1 [HSA: 5243]
|
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| Interaction |
|
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
R RESPIRATORY SYSTEM
R03 DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03A ADRENERGICS, INHALANTS
R03AC Selective beta-2-adrenoreceptor agonists
R03AC18 Indacaterol
D11009 Indacaterol acetate (JAN)
Drug groups [BR:br08330]
Cardiovascular agent
DG01456 Adrenergic receptor agonist
DG01455 beta-Adrenergic receptor agonist
DG01452 beta2-Adrenergic receptor agonist
DG01057 Indacaterol
D11009 Indacaterol acetate
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG01057 Indacaterol
D11009 Indacaterol acetate
Transporter substrate
DG01665 ABCB1 substrate
DG01057 Indacaterol
D11009 Indacaterol acetate
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Adrenaline
ADRB2
D11009 Indacaterol acetate (JAN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D11009
Drug transporters
D11009
Drug groups [BR:br08330]
Cardiovascular agent
DG01456 Adrenergic receptor agonist
DG01455 beta-Adrenergic receptor agonist
DG01452 beta2-Adrenergic receptor agonist
DG01057 Indacaterol
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG01057 Indacaterol
Transporter substrate
DG01665 ABCB1 substrate
DG01057 Indacaterol
|
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 33
1 C1c C 16.5459 -17.5316
2 C1b C 17.8132 -16.8276
3 C8y C 15.3491 -16.8276
4 N1b N 19.0101 -17.4612
5 C1y C 20.2070 -16.8276
6 C1x C 20.3478 -15.4195
7 C8y C 21.6855 -15.1378
8 C8y C 22.4599 -16.3347
9 C1x C 21.4743 -17.3908
10 C8x C 22.3895 -13.9410
11 C8y C 23.8680 -13.9410
12 C8y C 24.5721 -15.1378
13 C8x C 23.8680 -16.3347
14 C1b C 25.9802 -15.1378
15 C1a C 26.6842 -13.9410
16 C1b C 24.5017 -12.7441
17 C1a C 25.9802 -12.7441
18 C8y C 14.2226 -17.4612
19 C8y C 12.9553 -16.7571
20 C8y C 12.9553 -15.3491
21 C8x C 14.2226 -14.7154
22 C8x C 15.3491 -15.3491
23 C8x C 14.2226 -18.8693
24 C8x C 12.9553 -19.5733
25 C8y C 11.7584 -18.8693
26 N4x N 11.7584 -17.4612
27 O5x O 10.5615 -19.5733
28 O1a O 11.7584 -14.7154
29 O1a O 16.5459 -18.9397
30 C6a C 27.7900 -18.9700
31 C1a C 29.0024 -19.6700
32 O6a O 26.5776 -19.6700
33 O6a O 27.7900 -17.5700
BOND 35
1 1 2 1
2 1 3 1
3 2 4 1
4 4 5 1
5 5 6 1
6 6 7 1
7 7 8 1
8 8 9 1
9 5 9 1
10 7 10 2
11 10 11 1
12 11 12 2
13 12 13 1
14 8 13 2
15 12 14 1
16 14 15 1
17 11 16 1
18 16 17 1
19 3 18 2
20 18 19 1
21 19 20 2
22 20 21 1
23 21 22 2
24 3 22 1
25 18 23 1
26 23 24 2
27 24 25 1
28 25 26 1
29 19 26 1
30 25 27 2
31 20 28 1
32 1 29 1 #Down
33 30 31 1
34 30 32 1
35 30 33 2
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