KEGG   DRUG: AminophyllineHelp
Entry
D00227                      Drug                                   

Name
Aminophylline (USP/INN);
Somophyllin (TN);
Theophylline ethylenediamine (TN)
Formula
(C7H8N4O2)2. C2H8N2
Exact mass
420.1982
Mol weight
420.4264
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01616  Xanthine derivative
  DG01609  Xanthine-type bronchodilator
Enzyme substrate
 DG01892  CYP1A2 substrate
Remark
ATC code: R03DA05
Chemical structure group: DG01062
Product (DG01062): D05429<JP/US>
Efficacy
Bronchodilator, Cardiotonic, Phosphodiesterase inhibitor
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
Drug 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
      D00227  Aminophylline (USP/INN)
USP drug classification [BR:br08302]
 Respiratory Tract/Pulmonary Agents
  Phosphodiesterase Inhibitors, Airways Disease
   Aminophylline
    D00227  Aminophylline (USP/INN)
Classification of Japanese OTC drugs [BR:br08313]
 Agents for circulatory system and blood
  25 Other drugs for circulatory system and blood
   D00227  Aminophylline (USP/INN)
Risk category of Japanese OTC drugs [BR:br08312]
 First-class OTC drugs
  Inorganic and organic chemicals
   Aminophylline
    D00227  Aminophylline (USP/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adenosine
    ADORA1
     D00227  Aminophylline (USP/INN)
    ADORA2B
     D00227  Aminophylline (USP/INN)
 Enzymes
  Hydrolases (EC3)
   Phosphodiesterase
    PDE
     D00227  Aminophylline (USP/INN)
BRITE hierarchy
Other DBs
CAS: 317-34-0
PubChem: 7847294
ChEBI: 2659
ChEMBL: CHEMBL1370561
DrugBank: DB01223
LigandBox: D00227
NIKKAJI: J349.638D
LinkDB All DBs
KCF data Show

ATOM        30
            1   C8y C    16.4917  -16.7761
            2   C8y C    16.5033  -18.1777
            3   C8y C    17.7181  -16.0812
            4   N4x N    15.1545  -16.3558
            5   N4y N    17.7181  -18.8784
            6   N5x N    15.1719  -18.6273
            7   N4y N    18.9210  -16.7820
            8   O5x O    17.7181  -14.6856
            9   C8x C    14.3368  -17.5002
            10  C8y C    18.9210  -18.1777
            11  C1a C    17.7181  -20.2743
            12  C1a C    20.1299  -16.0870
            13  O5x O    20.1299  -18.8784
            14  C1b C    26.7502  -17.0716
            15  C1b C    27.9648  -17.7724
            16  N1a N    25.5356  -17.7724
            17  N1a N    29.1796  -17.0716
            18  C8y C    16.4917  -16.7761
            19  C8y C    16.5033  -18.1777
            20  N4y N    17.7181  -18.8784
            21  C8y C    18.9210  -18.1777
            22  O5x O    20.1299  -18.8784
            23  N4y N    18.9210  -16.7820
            24  C8y C    17.7181  -16.0812
            25  O5x O    17.7181  -14.6856
            26  C1a C    20.1299  -16.0870
            27  C1a C    17.7181  -20.2743
            28  N5x N    15.1719  -18.6273
            29  C8x C    14.3368  -17.5002
            30  N4x N    15.1545  -16.3558
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   18  19 2
            19   18  24 1
            20   18  30 1
            21   19  20 1
            22   19  28 1
            23   24  23 1
            24   24  25 2
            25   30  29 1
            26   20  21 1
            27   20  27 1
            28   23  26 1
            29   21  22 2
            30   28  29 2
            31   23  21 1
BRACKET     1    13.5800  -21.0000   13.5800  -13.7200
            1    21.5600  -13.7200   21.5600  -21.0000
            1  2
 ORIGINAL  1    1   2   5  10  13   7   3   8  12  11   6   9   4
 REPEAT    1   18  19  20  21  22  23  24  25  26  27  28  29  30

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