KEGG   DRUG: Inupadenant
Entry
D11978                      Drug                                   
Name
Inupadenant (USAN)
Formula
C25H26F2N8O4S2
Exact mass
604.1486
Mol weight
604.6519
Structure
Remark
Chemical structure group: DG03145
Efficacy
Antineoplastic, Adenosine A2A receptor antagonist
Target
ADORA2A [HSA:135] [KO:K04266]
  Pathway
hsa04024  cAMP signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adenosine
    ADORA2A
     D11978  Inupadenant (USAN)
Other DBs
CAS: 2246607-08-7
LinkDB
KCF data

ATOM        41
            1   C1x C    19.0400  -18.0600
            2   N1y N    19.0400  -19.4600
            3   C1x C    20.2300  -20.1600
            4   C1x C    21.4900  -19.4600
            5   N1y N    21.4900  -18.0600
            6   C1x C    20.2300  -17.3600
            7   C8y C    22.6800  -17.3600
            8   C8y C    23.8700  -18.0600
            9   C8x C    25.0600  -17.3600
            10  C8y C    25.0600  -15.9600
            11  C8y C    23.9400  -15.2600
            12  C8x C    22.6800  -15.9600
            13  C1b C    17.8500  -20.1600
            14  C1b C    16.6600  -19.4600
            15  N4y N    15.4700  -20.1600
            16  C8y C    11.9700  -21.0700
            17  C8y C    13.3700  -21.0700
            18  C8y C    14.0700  -19.8800
            19  N5x N    13.3700  -18.6200
            20  C8y C    11.9700  -18.6200
            21  N4y N    11.2700  -19.8800
            22  S2x S    14.2800  -22.1200
            23  C8y C    15.6100  -21.5600
            24  N5x N     9.8700  -20.1600
            25  C8y C     9.7300  -21.5600
            26  N5x N    11.0600  -22.1200
            27  C8y C     8.5400  -22.2600
            28  O2x O     7.2800  -21.7000
            29  C8x C     6.3000  -22.7500
            30  C8x C     7.0000  -23.9400
            31  C8x C     8.4000  -23.6600
            32  N1a N    11.2700  -17.4300
            33  O5x O    16.8000  -22.2600
            34  X   F    26.2500  -15.2600
            35  X   F    23.8700  -19.4600
            36  O2a O    24.0100  -13.8600
            37  C1b C    25.2000  -13.1600
            38  C1b C    26.3900  -13.8600
            39  S4a S    27.6500  -13.2300
            40  C1a C    28.8400  -13.9300
            41  O3c O    27.6500  -11.8300
BOND        46
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    7  12 2
            14    2  13 1
            15   13  14 1
            16   14  15 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   16  21 1
            23   17  22 1
            24   22  23 1
            25   23  15 1
            26   18  15 1
            27   21  24 1
            28   24  25 2
            29   25  26 1
            30   16  26 2
            31   25  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 2
            35   30  31 1
            36   27  31 2
            37   20  32 1
            38   23  33 2
            39   10  34 1
            40    8  35 1
            41   11  36 1
            42   36  37 1
            43   37  38 1
            44   38  39 1
            45   39  40 1
            46   39  41 2

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