KEGG   DRUG: Aminophylline hydrate
Entry
D05429                      Drug                                   

Name
Aminophylline hydrate (JP18)
Formula
(C7H8N4O2)2. C2H8N2. xH2O
Structure
Simcomp
Class
Other
 DG01616  Xanthine derivative
  DG01609  Xanthine-type bronchodilator
Metabolizing enzyme substrate
 DG01892  CYP1A2 substrate
Remark
Therapeutic category: 2115
ATC code: R03DA05
Chemical structure group: DG01062
Product (DG01062): D05429<JP> D11630<US>
Efficacy
Bronchodilator, Cardiotonic, Phosphodiesterase inhibitor
  Disease
Asthma [DS:H00079]
Emphysema [DS:H01714]
Comment
Xanthine derivative
Target
  Pathway
hsa04020  Calcium signaling pathway
hsa04022  cGMP-PKG signaling pathway
hsa04024  cAMP signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04270  Vascular smooth muscle contraction
Metabolism
Enzyme: CYP1A2 [HSA:1544]
Interaction
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
    R03DA Xanthines
     R03DA05 Aminophylline
      D05429  Aminophylline hydrate (JP18) <JP>
USP drug classification [BR:br08302]
 Respiratory Tract/Pulmonary Agents
  Phosphodiesterase Inhibitors, Airways Disease
   Aminophylline
    D05429  Aminophylline hydrate (JP18)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  21  Cardiovascular agents
   211  Cardiotonics
    2115  Caffeines
     D05429  Aminophylline hydrate (JP18)
Risk category of Japanese OTC drugs [BR:br08312]
 First-class OTC drugs
  Inorganic and organic chemicals
   Aminophylline
    D05429  Aminophylline hydrate (JP18)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adenosine
    ADORA1
     D05429  Aminophylline hydrate (JP18) <JP>
    ADORA2B
     D05429  Aminophylline hydrate (JP18) <JP>
 Enzymes
  Hydrolases (EC3)
   Phosphodiesterases
    PDE
     D05429  Aminophylline hydrate (JP18) <JP>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D05429  Aminophylline hydrate
  D05429  Aminophylline injection
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D05429
Other DBs
PubChem: 47207100
DrugBank: DB01223
LigandBox: D05429
LinkDB
KCF data

ATOM        31
            1   C8y C    17.5000  -15.6800
            2   C8y C    17.5000  -17.0800
            3   C8y C    18.6900  -14.9800
            4   N4x N    16.1000  -15.2600
            5   N4y N    18.6900  -17.7800
            6   N5x N    16.1700  -17.5000
            7   N4y N    19.8800  -15.6800
            8   O5x O    18.6900  -13.5800
            9   C8x C    15.3300  -16.3800
            10  C8y C    19.8800  -17.0800
            11  C1a C    18.6900  -19.1800
            12  C1a C    21.1400  -14.9800
            13  O5x O    21.1400  -17.7800
            14  C1b C    27.7200  -15.9600
            15  C1b C    28.9100  -16.6600
            16  N1a N    26.5300  -16.6600
            17  N1a N    30.1700  -15.9600
            18  O0  O    35.2100  -16.0300
            19  C8y C    17.5000  -15.6800
            20  C8y C    17.5000  -17.0800
            21  N4y N    18.6900  -17.7800
            22  C8y C    19.8800  -17.0800
            23  O5x O    21.1400  -17.7800
            24  N4y N    19.8800  -15.6800
            25  C8y C    18.6900  -14.9800
            26  O5x O    18.6900  -13.5800
            27  C1a C    21.1400  -14.9800
            28  C1a C    18.6900  -19.1800
            29  N5x N    16.1700  -17.5000
            30  C8x C    15.3300  -16.3800
            31  N4x N    16.1000  -15.2600
BOND        31
            1    14  15 1
            2    14  16 1
            3    15  17 1
            4     1   2 2
            5     1   3 1
            6     1   4 1
            7     2   5 1
            8     2   6 1
            9     3   7 1
            10    3   8 2
            11    4   9 1
            12    5  10 1
            13    5  11 1
            14    7  12 1
            15   10  13 2
            16    6   9 2
            17    7  10 1
            18   19  20 2
            19   19  25 1
            20   19  31 1
            21   20  21 1
            22   20  29 1
            23   25  24 1
            24   25  26 2
            25   31  30 1
            26   21  22 1
            27   21  28 1
            28   24  27 1
            29   22  23 2
            30   29  30 2
            31   24  22 1
BRACKET     1    14.4900  -19.8100   14.4900  -12.5300
            1    22.4700  -12.5300   22.4700  -19.8100
            1  2
 ORIGINAL  1    1   2   5  10  13   7   3   8  12  11   6   9   4
 REPEAT    1   19  20  21  22  23  24  25  26  27  28  29  30  31
            2    33.1800  -16.8700   33.1800  -14.9800
            2    36.1900  -14.9800   36.1900  -16.8700
            2  x
 ORIGINAL  2   18
 REPEAT    2

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