KEGG   DRUG: Indacaterol acetate
Entry
D11009                      Drug                                   

Name
Indacaterol acetate (JAN)
Formula
C24H28N2O3. C2H4O2
Exact mass
452.2311
Mol weight
452.5427
Structure
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>
Product (mixture): D11861<JP> D11862<JP>
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
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)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D11009
 Drug transporters
  D11009
Other DBs
CAS: 1000160-96-2
PubChem: 346930787
ChEMBL: CHEMBL4297657
LinkDB
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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