KEGG   DRUG: Tolvaptan
Entry
D01213                      Drug                                   
Name
Tolvaptan (JAN/USAN/INN);
Samsca (TN)
Product
JYNARQUE (Otsuka America Pharmaceutical), SAMSCA (Otsuka America Pharmaceutical)
  Generic
TOLVAPTAN (Apotex Corp.), TOLVAPTAN (Ascend Laboratories), TOLVAPTAN (Camber Pharmaceuticals), TOLVAPTAN (Novadoz Pharmaceuticals LLC), TOLVAPTAN (Par Pharmaceutical)
Formula
C26H25ClN2O3
Exact mass
448.1554
Mol weight
448.9413
Structure
Simcomp
Class
Cardiovascular agent
 DG01506  Arginine vasopressin receptor 2 (AVPR2) antagonist
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Transporter substrate
 DG01665  ABCB1 substrate
Transporter inhibitor
 DG01622  ABCB1 inhibitor
Remark
Therapeutic category: 2139 2499
ATC code: C03XA01
Chemical structure group: DG03074
Product (DG03074): D01213<JP/US> D11659<JP>
Efficacy
Diuretic, Vasopressin V2 receptor antagonist
Comment
Treatment of congestive heart failure and hyponatremia
Target
AVPR2 [HSA:554] [KO:K04228]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04962  Vasopressin-regulated water reabsorption
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Transporter: ABCB1 [HSA:5243]
Interaction
Transporter inhibition: ABCB1 [HSA:5243]
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C03 DIURETICS
   C03X OTHER DIURETICS
    C03XA Vasopressin antagonists
     C03XA01 Tolvaptan
      D01213  Tolvaptan (JAN/USAN/INN) <JP/US>
USP drug classification [BR:br08302]
 Electrolytes/Minerals/Metals/Vitamins
  Electrolyte/Mineral/Metal Modifiers
   Tolvaptan
    D01213  Tolvaptan (JAN/USAN/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  21  Cardiovascular agents
   213  Diuretics
    2139  Others
     D01213  Tolvaptan (JAN/USAN/INN)
  24  Hormones
   249  Miscellaneous
    2499  Others
     D01213  Tolvaptan (JAN/USAN/INN)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01506  Arginine vasopressin receptor 2 (AVPR2) antagonist
   DG03074  Tolvaptan
    D01213  Tolvaptan
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    D01213  Tolvaptan
 Transporter substrate
  DG01665  ABCB1 substrate
   D01213  Tolvaptan
 Transporter inhibitor
  DG01622  ABCB1 inhibitor
   D01213  Tolvaptan
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Vasopressin
    AVPR2
     D01213  Tolvaptan (JAN/USAN/INN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D01213
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D01213
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D01213
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D01213
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D01213
 Drug transporters
  D01213
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01506  Arginine vasopressin receptor 2 (AVPR2) antagonist
   DG03074  Tolvaptan
Other DBs
CAS: 150683-30-0
PubChem: 7848276
ChEBI: 32246
LigandBox: D01213
LinkDB
KCF data

ATOM        32
            1   C1x C    11.2700   -8.8200
            2   C1x C    10.4300   -7.7000
            3   C1x C    10.7800   -6.3700
            4   C1y C    12.0400   -5.8100
            5   N1y N    12.6700   -8.8200
            6   C8y C    13.3000   -6.4400
            7   C8y C    13.5800   -7.7700
            8   C8x C    14.9100   -8.1900
            9   C8x C    15.9600   -7.2800
            10  C8y C    15.6800   -5.8800
            11  C8x C    14.3500   -5.4600
            12  O1a O    12.0400   -4.4100
            13  X   Cl   16.7222   -4.9452
            14  O5a O    12.6700  -11.2449
            15  C5a C    13.3700  -10.0324
            16  C8y C    14.7698  -10.0324
            17  C8y C    15.4603  -11.2280
            18  C8x C    16.8603  -11.2278
            19  C8y C    17.5601  -10.0153
            20  C8x C    16.8697   -8.8198
            21  C8x C    15.4697   -8.8199
            22  C1a C    14.7749  -12.4152
            23  N1b N    18.9700  -10.0152
            24  C5a C    19.6721   -8.7988
            25  C8y C    21.0698   -8.7987
            26  O5a O    18.9805   -7.6015
            27  C8y C    21.7793  -10.0270
            28  C8x C    23.1793  -10.0268
            29  C8x C    23.8791   -8.8142
            30  C8x C    23.1696   -7.5859
            31  C8x C    21.7696   -7.5861
            32  C1a C    21.0845  -11.2307
BOND        35
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13    4  12 1 #Up
            14   10  13 1
            15   14  15 2
            16    5  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   17  22 1
            25   19  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 2
            29   25  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   25  31 1
            35   27  32 1

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