KEGG   DRUG: Theophylline sodium glycinateHelp
Entry
D06104                      Drug                                   

Name
Theophylline sodium glycinate (USP);
Asbron (TN)
Formula
C7H8N4O2. C2H4NO2. Na
Exact mass
277.0787
Mol weight
277.2124
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01616  Xanthine derivative
  DG01609  Xanthine-type bronchodilator
Metabolizing enzyme substrate
 DG01892  CYP1A2 substrate
Remark
ATC code: R03DA04
Chemical structure group: DG01061
Product (DG01061): D00371<JP/US>
Efficacy
Bronchodilator, Smooth muscle relaxant, 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
     R03DA04 Theophylline
      D06104  Theophylline sodium glycinate (USP)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adenosine
    ADORA1
     D06104  Theophylline sodium glycinate (USP)
    ADORA2B
     D06104  Theophylline sodium glycinate (USP)
 Enzymes
  Hydrolases (EC3)
   Phosphodiesterases
    PDE
     D06104  Theophylline sodium glycinate (USP)
BRITE hierarchy
Other DBs
CAS: 8000-10-0
PubChem: 47207762
ChEMBL: CHEMBL1200578
DrugBank: DB00277
LigandBox: D06104
NIKKAJI: J1.591.929I
KCF data Show

ATOM        19
            1   C8y C    10.8848  -16.0882
            2   C8y C    10.8848  -17.5118
            3   C8y C    12.0867  -15.3823
            4   N4x N     9.5837  -15.6564
            5   N4y N    12.0867  -18.1944
            6   N5x N     9.5837  -17.9436
            7   N4y N    13.3061  -16.1174
            8   O5x O    12.0867  -14.0053
            9   C8x C     8.7669  -16.8117
            10  C8y C    13.3061  -17.4594
            11  C1a C    12.0867  -19.6240
            12  C1a C    14.5546  -15.4406
            13  O5x O    14.5546  -18.1594
            14  O6a O    17.2705  -16.9413 #-
            15  C6a C    18.4784  -16.2439
            16  C1b C    19.6864  -16.9413
            17  O6a O    18.4784  -14.8493
            18  N1a N    20.9124  -16.2332
            19  Z   Na   17.0800  -18.7600 #+
BOND        18
            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
            15   14  15 1
            16   15  16 1
            17   15  17 2
            18   16  18 1

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