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
Respiratory system agent
 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
ADORA1 [HSA:134] [KO:K04265]
ADORA2B [HSA:136] [KO:K04267]
PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
  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)
Drug groups [BR:br08330]
 Respiratory system agent
  DG01616  Xanthine derivative
   DG01609  Xanthine-type bronchodilator
    DG01061  Theophylline
     D01712  Theophylline sodium acetate
 Metabolizing enzyme substrate
  DG01892  CYP1A2 substrate
   DG01061  Theophylline
    D01712  Theophylline sodium acetate
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
Drug groups [BR:br08330]
 Respiratory system agent
  DG01616  Xanthine derivative
   DG01609  Xanthine-type bronchodilator
    DG01061  Theophylline
 Metabolizing enzyme substrate
  DG01892  CYP1A2 substrate
   DG01061  Theophylline
Other DBs
CAS: 8002-89-9
PubChem: 7848775
ChEBI: 32214
LigandBox: D01712
NIKKAJI: J262.907K
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