KEGG   DRUG: VatinoxanHelp
Entry
D11320                      Drug                                   

Name
Vatinoxan (USAN)
Formula
C20H26N4O4S
Exact mass
418.1675
Mol weight
418.5098
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG02987
Efficacy
Sedative
Comment
Reduces the negative cardiovascular effects of alpha-2 sedation
Target
ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
  Pathway
hsa04022  cGMP-PKG signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    ADRA2
     D11320  Vatinoxan (USAN)
BRITE hierarchy
Other DBs
CAS: 114914-42-0
PubChem: 384585298
KCF data Show

ATOM        29
            1   C8y C    15.8980  -17.5761
            2   C8y C    15.8980  -18.9766
            3   C1x C    17.0884  -19.6768
            4   C1x C    18.3489  -18.9766
            5   N1y N    18.3489  -17.5761
            6   C1y C    17.0884  -16.8759
            7   O2x O    14.5676  -17.1560
            8   C8y C    13.7273  -18.2764
            9   C8y C    14.5676  -19.3967
            10  C8x C    12.3268  -18.4164
            11  C8x C    11.7667  -19.6768
            12  C8x C    12.6069  -20.8672
            13  C8x C    14.0074  -20.6572
            14  C1x C    19.5393  -16.8759
            15  C1x C    19.5393  -15.4754
            16  C1z C    18.3489  -14.7752
            17  C1x C    17.0884  -15.4754
            18  N1x N    17.6486  -12.6045
            19  C1x C    17.2285  -13.9349
            20  N1y N    19.4692  -13.9349
            21  C5x C    19.0491  -12.6045
            22  O5x O    19.8894  -11.4841
            23  C1b C    20.6596  -14.6352
            24  C1b C    21.8500  -13.9349
            25  N1b N    23.0404  -14.6352
            26  S4a S    24.2308  -13.9349
            27  C1a C    25.4494  -14.6252
            28  O3c O    23.5308  -12.7225
            29  O3c O    24.9308  -12.7225
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    2   9 1
            11    8  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 2
            16    5  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20    6  17 1
            21   18  19 1
            22   16  19 1 #Up
            23   16  20 1 #Down
            24   20  21 1
            25   18  21 1
            26   21  22 2
            27   20  23 1
            28   23  24 1
            29   24  25 1
            30   25  26 1
            31   26  27 1
            32   26  28 2
            33   26  29 2

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