KEGG   DRUG: Theophylline sodium acetate
Entry
D01712                      Drug                                   

Name
Theophylline sodium acetate (JAN)
Formula
C7H8N4O2. C2H3O2. Na
Exact mass
262.0678
Mol weight
262.1978
Structure
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, 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
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
      D01712  Theophylline sodium acetate (JAN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adenosine
    ADORA1
     D01712  Theophylline sodium acetate (JAN)
    ADORA2B
     D01712  Theophylline sodium acetate (JAN)
 Enzymes
  Hydrolases (EC3)
   Phosphodiesterases
    PDE
     D01712  Theophylline sodium acetate (JAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D01712
Other DBs
CAS: 8002-89-9
PubChem: 7848775
ChEBI: 32214
DrugBank: DB00277
LigandBox: D01712
NIKKAJI: J262.907K
LinkDB
KCF data

ATOM        18
            1   C1a C    34.7458  -19.2205
            2   C6a C    35.9575  -18.5210
            3   O6a O    37.1692  -19.2205 #-
            4   O6a O    35.9575  -17.1219
            5   C8y C    27.1410  -17.1585
            6   C8y C    27.1760  -18.6063
            7   C8y C    28.3204  -16.5104
            8   N4x N    25.7575  -16.7848
            9   N4y N    28.3204  -19.3068
            10  N5x N    25.7750  -19.0558
            11  N4y N    29.5229  -17.2111
            12  O5x O    28.3204  -15.1152
            13  C8x C    24.9401  -17.9290
            14  C8y C    29.5229  -18.6063
            15  C1a C    28.3204  -20.7022
            16  C1a C    30.7315  -16.5162
            17  O5x O    30.7315  -19.3068
            18  Z   Na   39.0064  -19.2509 #+
BOND        17
            1     2   3 1
            2     2   4 2
            3     1   2 1
            4     5   6 2
            5     5   7 1
            6     5   8 1
            7     6   9 1
            8     6  10 1
            9     7  11 1
            10    7  12 2
            11    8  13 1
            12    9  14 1
            13    9  15 1
            14   11  16 1
            15   14  17 2
            16   10  13 2
            17   11  14 1

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