KEGG   DRUG: ApaxifyllineHelp
Entry
D02964                      Drug                                   

Name
Apaxifylline (USAN/INN)
Formula
C16H22N4O3
Exact mass
318.1692
Mol weight
318.3709
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Neuropsychiatric agent
 DG01613  Xantine-type antiparkinsonian agent
 DG01967  Antiparkinson agent
  DG01613  Xantine-type antiparkinsonian agent
Efficacy
Neuroprotectant
Comment
Selective adenosine A1 antagonist
Target
ADORA1 [HSA:134] [KO:K04265]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Interaction
Drug interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adenosine
    ADORA1
     D02964  Apaxifylline (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 151581-23-6
PubChem: 17397121
ChEMBL: CHEMBL2104538
LigandBox: D02964
NIKKAJI: J596.931J
KCF data Show

ATOM        23
            1   C1y C    22.0626  -17.2992
            2   N4y N    28.0935  -16.5980
            3   C8y C    28.0935  -18.0005
            4   N4y N    26.9013  -18.7017
            5   C8y C    25.6391  -18.0005
            6   C8y C    25.6391  -16.5980
            7   C8y C    26.9013  -15.8967
            8   N5x N    24.3067  -18.4212
            9   C8y C    23.5353  -17.2992
            10  N4x N    24.3067  -16.1772
            11  O5x O    26.9013  -14.4942
            12  O5x O    29.2856  -18.7017
            13  C1b C    29.2856  -15.8967
            14  C1b C    30.5479  -16.5980
            15  C1a C    31.7401  -15.8967
            16  C1b C    26.9013  -20.1043
            17  C1b C    25.7092  -20.8055
            18  C1a C    25.7092  -22.2081
            19  C1x C    21.2310  -16.1545
            20  C1x C    19.8854  -16.5917
            21  C5x C    19.8853  -18.0066
            22  C1x C    21.2309  -18.4438
            23  O5x O    18.7571  -18.8261
BOND        25
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10    6  10 1
            11    7  11 2
            12    3  12 2
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16    4  16 1
            17   16  17 1
            18   17  18 1
            19    1   9 1 #Down
            20    1  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24    1  22 1
            25   21  23 2

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