KEGG   DRUG: Aripiprazole hydrateHelp
Entry
D10516                      Drug                                   

Name
Aripiprazole hydrate (JAN);
Aripiprazole monohydrate
Product
Formula
C23H27Cl2N3O2. H2O
Exact mass
465.1586
Mol weight
466.4007
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Metabolizing enzyme substrate
 DG01644  CYP2D6 substrate
 DG02913  CYP3A4 substrate
Remark
Therapeutic category: 1179
ATC code: N05AX12
Chemical structure group: DG00906
Product (DG00906): D01164<JP/US> D10364<US> D10516<JP/US>
Efficacy
Antipsychotic, Dopamine receptor partial agonist, Serotonin receptor agonist/antagonist
Comment
Phenylpiperazine derivative
Target
DRD2 [HSA:1813] [KO:K04145]
DRD3 [HSA:1814] [KO:K04146]
HTR1A [HSA:3350] [KO:K04153]
HTR2A [HSA:3356] [KO:K04157]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04726  Serotonergic synapse
hsa04728  Dopaminergic synapse
Metabolism
Enzyme: CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
Interaction
Drug interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N05 PSYCHOLEPTICS
   N05A ANTIPSYCHOTICS
    N05AX Other antipsychotics
     N05AX12 Aripiprazole
      D10516  Aripiprazole hydrate (JAN) <JP/US>
USP drug classification [BR:br08302]
 Antidepressants
  Antidepressants, Other
   Aripiprazole
    D10516  Aripiprazole hydrate (JAN)
 Antipsychotics
  2nd Generation/Atypical
   Aripiprazole
    D10516  Aripiprazole hydrate (JAN)
 Bipolar Agents
  Bipolar Agents, Other
   Aripiprazole
    D10516  Aripiprazole hydrate (JAN)
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  11  Agents affecting central nervous system
   117  Psychotropics
    1179  Others
     D10516  Aripiprazole hydrate (JAN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD2
     D10516  Aripiprazole hydrate (JAN) <JP/US>
    DRD3
     D10516  Aripiprazole hydrate (JAN) <JP/US>
   Serotonin
    HTR1A
     D10516  Aripiprazole hydrate (JAN) <JP/US>
    HTR2A
     D10516  Aripiprazole hydrate (JAN) <JP/US>
BRITE hierarchy
Other DBs
CAS: 851220-85-4
PubChem: 172232609
KCF data Show

ATOM        31
            1   C8y C    16.8000  -18.4800
            2   C8x C    16.8000  -17.0800
            3   C8x C    15.6100  -16.3800
            4   C8x C    15.6100  -19.1800
            5   C8y C    14.3500  -18.4800
            6   C8y C    14.3500  -17.0800
            7   C1x C    11.9700  -17.0100
            8   C5x C    11.9700  -18.4100
            9   N1x N    13.1600  -19.1800
            10  O5x O    10.7100  -19.1100
            11  O2a O    17.9900  -19.1800
            12  C1b C    19.2500  -18.4800
            13  C1b C    20.4400  -19.1800
            14  C1b C    21.6300  -18.4800
            15  C1b C    22.8900  -19.1800
            16  N1y N    24.0800  -18.4800
            17  C1x C    25.2700  -19.1800
            18  C1x C    26.5300  -18.4800
            19  N1y N    26.5300  -17.0800
            20  C1x C    25.2700  -16.3800
            21  C1x C    24.1500  -17.0800
            22  C8y C    27.7200  -16.3800
            23  C8y C    28.9100  -17.0800
            24  C8y C    30.1700  -16.3800
            25  C8x C    30.1700  -14.9800
            26  C8x C    28.9100  -14.2800
            27  C8x C    27.7200  -14.9800
            28  X   Cl   28.9100  -18.4800
            29  X   Cl   31.3600  -17.0800
            30  C1x C    13.1600  -16.3800
            31  O0  O    20.3000  -14.8400
BOND        33
            1     5   4 2
            2    14  15 1
            3     5   6 1
            4    15  16 1
            5    30   7 1
            6     7   8 1
            7     8   9 1
            8     9   5 1
            9     4   1 1
            10   16  17 1
            11   17  18 1
            12   18  19 1
            13   19  20 1
            14   20  21 1
            15   21  16 1
            16    8  10 2
            17   19  22 1
            18    1  11 1
            19    1   2 2
            20   11  12 1
            21    2   3 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  22 1
            28   12  13 1
            29   23  28 1
            30    3   6 2
            31   24  29 1
            32   13  14 1
            33    6  30 1

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