KEGG   DRUG: Indacaterol acetateHelp
Entry
D11009                      Drug                                   

Name
Indacaterol acetate (JAN)
Formula
C24H28N2O3. C2H4O2
Exact mass
452.2311
Mol weight
452.5427
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Cardiovascular agent
 DG01456  Adrenergic receptor agonist
  DG01455  beta-Adrenergic receptor agonist
   DG01452  beta2-Adrenergic receptor agonist
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Transporter substrate
 DG01665  ABCB1 (P-GP) substrate
Remark
ATC code: R03AC18
Chemical structure group: DG01057
Product (DG01057): D09319<JP/US>
Efficacy
Bronchodilator, beta2-Adrenergic receptor agonist
Comment
Phenethylamine derivative
Target
ADRB2 [HSA:154] [KO:K04142]
  Pathway
hsa04020  Calcium signaling pathway
hsa04024  cAMP signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Transporter: ABCB1 [HSA:5243]
Interaction
Drug interaction
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)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    ADRB2
     D11009  Indacaterol acetate (JAN)
BRITE hierarchy
Other DBs
CAS: 1000160-96-2
PubChem: 346930787
KCF data Show

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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