KEGG   DRUG: Aprocitentan
Entry
D11441                      Drug                                   
Name
Aprocitentan (USAN/INN);
Tryvio (TN)
Product
Formula
C16H14Br2N6O4S
Exact mass
543.9164
Mol weight
546.20
Structure
Simcomp
Class
Cardiovascular agent
 DG01502  Endothelin receptor antagonist
Metabolizing enzyme substrate
 DG02924  UGT substrate
  DG03183  UGT1A1 substrate
  DG03190  UGT2B7 substrate
Remark
ATC code: C02KN01
Product: D11441<US>
Efficacy
Antihypertensive, Endothelin receptor antagonist
  Disease
Hypertension [DS:H01663]
Comment
Treatment of hypertension
Target
EDNR [HSA:1909 1910] [KO:K04197 K04198]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04270  Vascular smooth muscle contraction
Metabolism
Enzyme: UGT1A1 [HSA:54658], UGT2B7 [HSA:7364]
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C02 ANTIHYPERTENSIVES
   C02K OTHER ANTIHYPERTENSIVES
    C02KN Other antihypertensives
     C02KN01 Aprocitentan
      D11441  Aprocitentan (USAN/INN) <US>
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01502  Endothelin receptor antagonist
   D11441  Aprocitentan
 Metabolizing enzyme substrate
  DG02924  UGT substrate
   DG03183  UGT1A1 substrate
    D11441  Aprocitentan
   DG03190  UGT2B7 substrate
    D11441  Aprocitentan
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Endothelin
    EDNR
     D11441  Aprocitentan (USAN/INN) <US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D11441
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D11441
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D11441
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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