KEGG   DRUG: TolvaptanHelp
Entry
D01213                      Drug                                   

Name
Tolvaptan (JAN/USAN/INN);
Samsca (TN)
Product
Formula
C26H25ClN2O3
Exact mass
448.1554
Mol weight
448.9413
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Cardiovascular agent
 DG01506  Arginine vasopressin receptor 2 (AVPR2) antagonist
Transporter substrate
 DG01665  ABCB1(P-GP) substrate
Transporter inhibitor
 DG01622  ABCB1 (P-GP) inhibitor
Remark
Therapeutic category: 2139 2499
ATC code: C03XA01
Product: D01213<JP/US>
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]
Drug interaction
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)
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 Entity and New Therapeutic Biological Product Approvals
  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
BRITE hierarchy
Other DBs
CAS: 150683-30-0
PubChem: 7848276
ChEBI: 32246
LigandBox: D01213
LinkDB All DBs
KCF data Show

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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