KEGG   DRUG: Tonapofylline
Entry
D09684                      Drug                                   

Name
Tonapofylline (USAN/INN)
Formula
C22H32N4O4
Exact mass
416.2424
Mol weight
416.5139
Structure
Class
Other
 DG01616  Xanthine derivative
  DG01614  Xanthine-type vasodilator
Efficacy
Cardiotonic, Adenosine A1 receptor antagonist
Comment
Theophylline derivative
Treatment of heart failure
Target
ADORA1 [HSA:134] [KO:K04265]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adenosine
    ADORA1
     D09684  Tonapofylline (USAN/INN)
Other DBs
CAS: 340021-17-2
PubChem: 124490424
ChEBI: 177398
ChEMBL: CHEMBL386974 CHEMBL414157
LigandBox: D09684
LinkDB
KCF data

ATOM        30
            1   C1z C    23.0300  -21.5600
            2   C8y C    26.4600  -20.9300
            3   C8y C    26.4600  -22.2600
            4   N4y N    27.6500  -22.9600
            5   C8y C    28.8400  -22.2600
            6   N4y N    28.8400  -20.9300
            7   C8y C    27.6500  -20.2300
            8   N4x N    25.2000  -20.5100
            9   C8y C    24.3600  -21.5600
            10  N5x N    25.2000  -22.6800
            11  O5x O    27.6500  -18.9000
            12  C1b C    29.9600  -20.2300
            13  C1b C    31.2200  -20.9300
            14  C1a C    32.3400  -20.2300
            15  C1b C    27.6500  -24.2900
            16  C1b C    28.7700  -24.9900
            17  C1a C    28.7700  -26.3200
            18  O5x O    29.9600  -22.9600
            19  C1x C    21.5600  -20.3000
            20  C1x C    20.6500  -20.8600
            21  C1z C    21.7700  -21.6300
            22  C1x C    21.7700  -23.1000
            23  C1x C    23.0300  -23.1000
            24  C1x C    22.8900  -20.0200
            25  C1x C    23.8700  -20.7900
            26  C1b C    19.3900  -21.6300
            27  C1b C    20.5800  -22.3300
            28  C6a C    18.1719  -22.3201
            29  O6a O    16.9905  -21.6250
            30  O6a O    18.2302  -23.7294
BOND        33
            1     2   3 2
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     2   8 1
            8     8   9 1
            9     9  10 2
            10    3  10 1
            11    7  11 2
            12    1   9 1
            13    6  12 1
            14   12  13 1
            15   13  14 1
            16    4  15 1
            17   15  16 1
            18   16  17 1
            19    5  18 2
            20    1  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24    1  23 1
            25   23  22 1
            26   21  24 1
            27   24  25 1
            28   25   1 1
            29   26  27 1
            30   27  21 1
            31   26  28 1
            32   28  29 1
            33   28  30 2

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