KEGG   DRUG: Atogepant hydrate
Entry
D13026                      Drug                                   
Name
Atogepant hydrate (JAN);
Aquipta (TN)
Formula
C29H23F6N5O3. H2O
Exact mass
621.1811
Mol weight
621.53
Structure
Class
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
Therapeutic category: 1190
ATC code: N02CD07
Chemical structure group: DG03330
Product (DG03330): D11313<US> D13026<JP>
Efficacy
Antimigraine, Calcitonin receptor-like receptor antagonist
Target
CALCRL [HSA:10203] [KO:K04577]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04270  Vascular smooth muscle contraction
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02C ANTIMIGRAINE PREPARATIONS
    N02CD Calcitonin gene-related peptide (CGRP) antagonists
     N02CD07 Atogepant
      D13026  Atogepant hydrate (JAN) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  11  Agents affecting central nervous system
   119  Miscellaneous
    1190  Miscellaneous
     D13026  Atogepant hydrate (JAN)
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG03330  Atogepant
     D13026  Atogepant hydrate
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Secretin receptor family
   Calcitonin
    CALCRL
     D13026  Atogepant hydrate (JAN) <JP>
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D13026
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D13026
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D13026
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG03330  Atogepant
Other DBs
CAS: 1488325-98-9
PubChem: 505120115
LinkDB
KCF data

ATOM        44
            1   C1y C    13.7872  -15.1170
            2   N1y N    13.7872  -16.5167
            3   C5x C    14.9770  -17.2165
            4   C1y C    16.2367  -16.5167
            5   C1x C    16.2367  -15.1170
            6   C1y C    14.9770  -14.4171
            7   O5x O    14.9770  -18.6163
            8   C8y C    14.9770  -13.0874
            9   C8y C    16.1667  -12.3875
            10  C8y C    16.1667  -10.9878
            11  C8x C    14.9770  -10.2879
            12  C8x C    13.7872  -10.9878
            13  C8y C    13.7872  -12.3875
            14  C1b C    12.5275  -17.2165
            15  C1d C    11.2677  -16.5167
            16  N1b N    17.4265  -17.2165
            17  C5a C    18.6163  -16.5167
            18  C8y C    19.8760  -17.2165
            19  C8x C    19.8760  -18.6163
            20  N5x N    21.0658  -19.3161
            21  C8y C    22.2555  -18.6163
            22  C8y C    22.2555  -17.2165
            23  C8x C    21.0658  -16.5167
            24  C1x C    23.6552  -19.0362
            25  C1z C    24.4951  -17.9164
            26  C1x C    23.6552  -16.7966
            27  C8y C    24.9850  -19.2461
            28  C8y C    26.3847  -19.2461
            29  N1x N    26.8046  -17.8464
            30  C5x C    25.6148  -17.0766
            31  C8x C    24.2851  -20.5059
            32  C8x C    25.0550  -21.6257
            33  C8x C    26.4547  -21.6257
            34  N5x N    27.0846  -20.4359
            35  O5a O    18.6163  -15.1170
            36  O5x O    25.6148  -15.6768
            37  X   F    12.5975  -13.0874
            38  X   F    17.3565  -13.0874
            39  X   F    17.4265  -10.2879
            40  X   F    10.0780  -17.2865
            41  C1a C    12.5975  -14.4171
            42  X   F    11.6177  -15.1869
            43  X   F    10.2879  -15.5369
            44  O0  O    26.5300  -11.7600
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 2
            8     6   8 1 #Down
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    2  14 1
            16   14  15 1
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   21  24 1
            26   25  24 1
            27   25  26 1
            28   22  26 1
            29   27  28 2
            30   28  29 1
            31   29  30 1
            32   25  30 1 #Down
            33   25  27 1 #Up
            34   27  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   28  34 1
            39   17  35 2
            40   30  36 2
            41    4  16 1 #Down
            42   13  37 1
            43    9  38 1
            44   10  39 1
            45   15  40 1
            46    1  41 1 #Down
            47   15  42 1
            48   15  43 1

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