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KEGG   DRUG: Atogepant
Entry
D11313                      Drug                                   
Name
Atogepant (USAN);
Qulipta (TN);
Aquipta (TN)
Product
QULIPTA (AbbVie)
Formula
C29H23F6N5O3
Exact mass
603.1705
Mol weight
603.51
Structure
Simcomp
Class
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
ATC code: N02CD07
Product: D11313<US>
Efficacy
Antimigraine, Calcitonin receptor-like receptor antagonist
Comment
Treatment of migraine
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
      D11313  Atogepant (USAN) <US>
USP drug classification [BR:br08302]
 Antimigraine Agents
  Calcitonin Gene-Related Peptide (CGRP) Receptor Antagonist
   Atogepant
    D11313  Atogepant (USAN)
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    D11313  Atogepant
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Secretin receptor family
   Calcitonin
    CALCRL
     D11313  Atogepant (USAN) <US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D11313
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D11313
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D11313
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D11313
Other DBs
CAS: 1374248-81-3
PubChem: 384585291
ChEBI: 196955
LinkDB
KCF data

ATOM        43
            1   C1y C    13.8811  -15.3547
            2   N1y N    13.8811  -16.7569
            3   C5x C    15.0730  -17.4580
            4   C1y C    16.3350  -16.7569
            5   C1x C    16.3350  -15.3547
            6   C1y C    15.0730  -14.6536
            7   O5x O    15.0730  -18.8602
            8   C8y C    15.0730  -13.3215
            9   C8y C    16.2649  -12.6204
            10  C8y C    16.2649  -11.2182
            11  C8x C    15.0730  -10.5171
            12  C8x C    13.8811  -11.2182
            13  C8y C    13.8811  -12.6204
            14  C1b C    12.6191  -17.4580
            15  C1d C    11.3572  -16.7569
            16  N1b N    17.5269  -17.4580
            17  C5a C    18.7187  -16.7569
            18  C8y C    19.9807  -17.4580
            19  C8x C    19.9807  -18.8602
            20  N5x N    21.1726  -19.5613
            21  C8y C    22.3644  -18.8602
            22  C8y C    22.3644  -17.4580
            23  C8x C    21.1726  -16.7569
            24  C1x C    23.6965  -19.2808
            25  C1z C    24.5379  -18.1591
            26  C1x C    23.6965  -17.0373
            27  C8y C    25.0286  -19.4911
            28  C8y C    26.4308  -19.4911
            29  N1x N    26.8515  -18.0889
            30  C5x C    25.6596  -17.3177
            31  C8x C    24.3275  -20.7531
            32  C8x C    25.0987  -21.8749
            33  C8x C    26.5009  -21.8749
            34  N5x N    27.1319  -20.6830
            35  O5a O    18.7187  -15.3547
            36  O5x O    25.6596  -15.9155
            37  X   F    12.6590  -13.3195
            38  X   F    17.4527  -13.2996
            39  X   F    17.4689  -10.5292
            40  X   F    10.1560  -17.4771
            41  C1a C    12.6392  -14.6446
            42  X   F    11.7195  -15.4046
            43  X   F    10.3672  -15.7669
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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