KEGG   DRUG: Edonentan
Entry
D03953                      Drug                                   
Name
Edonentan (USAN);
Edonentan monohydrate
Formula
C28H32N4O5S. H2O
Exact mass
554.2199
Mol weight
554.66
Structure
Class
Cardiovascular agent
 DG01502  Endothelin receptor antagonist
Efficacy
Vasodilator, Endothelin receptor type A antagonist
Comment
Treatment of heart failure
Target
EDNRA [HSA:1909] [KO:K04197]
  Pathway
hsa04022  cGMP-PKG signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04270  Vascular smooth muscle contraction
Interaction
Brite
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01502  Endothelin receptor antagonist
   D03953  Edonentan
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Endothelin
    EDNRA
     D03953  Edonentan (USAN)
Other DBs
CAS: 264609-13-4
PubChem: 47205940
LigandBox: D03953
LinkDB
KCF data

ATOM        39
            1   C8x C    28.4872  -18.5924
            2   C8x C    28.4872  -20.0006
            3   C8x C    29.7067  -20.7046
            4   C8x C    30.9262  -20.0006
            5   C8y C    30.9262  -18.5924
            6   C8y C    29.7067  -17.8883
            7   S4a S    32.1645  -17.8773
            8   N1b N    33.3767  -18.5770
            9   C8y C    34.5659  -17.8902
            10  C8y C    35.8754  -18.3369
            11  C8y C    36.7045  -17.2265
            12  O2x O    35.9046  -16.0949
            13  N5x N    34.5812  -16.5060
            14  C1a C    38.0753  -17.2438
            15  C1a C    36.2910  -19.6751
            16  O3c O    33.1602  -16.8815
            17  O3c O    31.1688  -16.8815
            18  C8y C    29.7067  -16.4804
            19  C8x C    30.9092  -15.7859
            20  C8x C    30.9090  -14.3777
            21  C8y C    29.6895  -13.6739
            22  C8x C    28.4870  -14.3683
            23  C8y C    28.4871  -15.7764
            24  C8y C    29.6894  -12.2558
            25  O2x O    30.8250  -11.4305
            26  C8x C    30.3911  -10.0953
            27  C8x C    28.9872  -10.0955
            28  N5x N    28.5535  -11.4307
            29  C1b C    27.2679  -16.4805
            30  N1c N    26.0651  -15.7861
            31  C5a C    24.8712  -16.4756
            32  C1a C    26.0648  -14.3683
            33  C1b C    23.6726  -15.7836
            34  O5a O    24.8712  -17.8881
            35  C1d C    22.4766  -16.4743
            36  C1a C    21.2742  -17.1687
            37  C1a C    21.7817  -15.2705
            38  C1a C    23.1896  -17.7094
            39  O0  O    36.8779  -13.1710
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14    9  13 2
            15   11  14 1
            16   10  15 1
            17    7  16 2
            18    7  17 2
            19    6  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   21  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   24  28 2
            32   23  29 1
            33   29  30 1
            34   30  31 1
            35   30  32 1
            36   31  33 1
            37   31  34 2
            38   33  35 1
            39   35  36 1
            40   35  37 1
            41   35  38 1

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