| Entry |
|
|---|
| Name |
Theophylline sodium acetate (JAN) |
|---|
| Formula |
C7H8N4O2. C2H3O2. Na
|
|---|
| Exact mass |
262.0678
|
|---|
| Mol weight |
262.20
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Class |
Respiratory system agent
DG01616 Xanthine derivative
DG01609 Xanthine-type bronchodilator
Metabolizing enzyme substrate
DG01892 CYP1A2 substrate
|
|---|
| Remark |
| Product (DG01061): | D00371<JP/US> |
|
|---|
| Efficacy |
Bronchodilator, Phosphodiesterase inhibitor |
|---|
| Comment |
Xanthine derivative
|
|---|
| Target |
|
|---|
| 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
|
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| Other DBs |
|
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| 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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