KEGG   DRUG: TheophyllineHelp
Entry
D00371                      Drug                                   

Name
Theophylline (JP17);
Elixophyllin (TN);
Quibron-t (TN);
Theo-24 (TN);
Theodur G (TN);
Theolair (TN);
Uniphyl (TN)
Product
  Generic
Formula
C7H8N4O2
Exact mass
180.0647
Mol weight
180.164
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01616  Xanthine derivative
  DG01609  Xanthine-type bronchodilator
Metabolizing enzyme substrate
 DG01892  CYP1A2 substrate
Remark
Same as: C07130
Therapeutic category: 2251
ATC code: R03DA04
Chemical structure group: DG01061
Product (DG01061): D00371<JP/US>
Product (mixture): D10297<US>
Efficacy
Bronchodilator, Phosphodiesterase inhibitor
  Disease
Chronic asthma [DS:H00079]
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
     R03DA04 Theophylline
      D00371  Theophylline (JP17) <JP/US>
USP drug classification [BR:br08302]
 Respiratory Tract/Pulmonary Agents
  Phosphodiesterase Inhibitors, Airways Disease
   Theophylline
    D00371  Theophylline (JP17)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  22  Respiratory organ agents
   225  Bronchodilators
    2251  Xanthines
     D00371  Theophylline (JP17)
Classification of Japanese OTC drugs [BR:br08313]
 Agents for respiratory organs
  26 Antitussives and expectorants
   D00371  Theophylline (JP17)
Risk category of Japanese OTC drugs [BR:br08312]
 First-class OTC drugs
  Inorganic and organic chemicals
   Theophylline
    D00371  Theophylline (JP17)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adenosine
    ADORA1
     D00371  Theophylline (JP17) <JP/US>
    ADORA2B
     D00371  Theophylline (JP17) <JP/US>
 Enzymes
  Hydrolases (EC3)
   Phosphodiesterases
    PDE
     D00371  Theophylline (JP17) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00371  Theophylline
BRITE hierarchy
Other DBs
CAS: 58-55-9
PubChem: 7847437
ChEBI: 28177
ChEMBL: CHEMBL190
DrugBank: DB00277
PDB-CCD: TEP[PDBj]
LigandBox: D00371
NIKKAJI: J2.333G
KCF data Show

ATOM        13
            1   C8y C    24.1848  -17.2082
            2   C8y C    24.1848  -18.6318
            3   C8y C    25.3867  -16.5023
            4   N4x N    22.8837  -16.7764
            5   N4y N    25.3867  -19.3144
            6   N5x N    22.8837  -19.0636
            7   N4y N    26.6061  -17.2374
            8   O5x O    25.3867  -15.1253
            9   C8x C    22.0669  -17.9317
            10  C8y C    26.6061  -18.5794
            11  C1a C    25.3867  -20.7440
            12  C1a C    27.8547  -16.5606
            13  O5x O    27.8547  -19.2794
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12   10  13 2
            13    6   9 2
            14    7  10 1

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