KEGG   DRUG: Aprocitentan
Entry
D11441                      Drug                                   
Name
Aprocitentan (USAN/INN)
Formula
C16H14Br2N6O4S
Exact mass
543.9164
Mol weight
546.1932
Structure
Simcomp
Efficacy
Antihypertensive
Comment
Treatment of hypertension
Target
EDNR [HSA:1909 1910] [KO:K04197 K04198]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04270  Vascular smooth muscle contraction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Endothelin
    EDNR
     D11441  Aprocitentan (USAN/INN)
Other DBs
CAS: 1103522-45-7
PubChem: 384585418
LinkDB
KCF data

ATOM        29
            1   S4a S    15.0073  -13.1840
            2   N1b N    16.1995  -13.8852
            3   N1a N    13.8151  -13.8852
            4   O3c O    15.9891  -12.2022
            5   O3c O    14.0255  -12.2022
            6   C8y C    16.1995  -15.2878
            7   N5x N    15.0073  -15.9891
            8   C8x C    15.0073  -17.3916
            9   N5x N    16.1995  -18.0929
            10  C8y C    17.3916  -17.3916
            11  C8y C    17.3916  -15.9891
            12  C8y C    18.5838  -15.2878
            13  C8x C    19.8461  -15.9891
            14  C8x C    21.1084  -15.2878
            15  C8y C    21.1084  -13.8852
            16  C8x C    19.9162  -13.1840
            17  C8x C    18.5838  -13.8852
            18  X   Br   22.3005  -13.1840
            19  O2a O    18.5838  -18.0929
            20  C1b C    19.8461  -17.3916
            21  C1b C    21.0382  -18.0929
            22  O2a O    22.2304  -17.3916
            23  C8y C    23.4226  -18.0929
            24  N5x N    23.4226  -19.4954
            25  C8x C    24.6849  -20.1967
            26  C8y C    25.8770  -19.4954
            27  C8x C    25.8770  -18.0929
            28  N5x N    24.6849  -17.3916
            29  X   Br   27.0692  -20.1967
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   10  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   26  29 1

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