KEGG   DRUG: Rimegepant sulfate
Entry
D10663                      Drug                                   

Name
Rimegepant sulfate (USAN);
Nurtec odt (TN)
Product
Formula
(C28H28F2N6O3)2. H2SO4. 3H2O
Exact mass
1220.4373
Mol weight
1221.2386
Structure
Remark
Chemical structure group: DG01845
Product (DG01845): D10663<US>
Efficacy
Antimigraine, Calcitonin receptor-like receptor antagonist
Comment
Treatment of migraine
Target
CALCRL [HSA:10203] [KO:K04577]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Metabolism
Enzyme: CYP3A4 [HSA:1576]; CYP2C9 [HSA:1559]
Interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Secretin receptor family
   Calcitonin
    CALCRL
     D10663  Rimegepant sulfate (USAN) <US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D10663
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10663
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D10663
Other DBs
CAS: 1374024-48-2
PubChem: 254741624
ChEMBL: CHEMBL2364629
LinkDB
KCF data

ATOM        86
            1   O0  O    28.1400  -16.5200
            2   O1d O    26.3900  -22.1900
            3   S4a S    27.7900  -22.1900
            4   O1d O    29.1900  -22.1900
            5   O1d O    27.7900  -20.7900
            6   O1d O    27.7900  -23.5900
            7   N1y N    16.0953  -19.5614
            8   C1x C    16.0953  -20.9703
            9   C1x C    17.2929  -21.6747
            10  C1y C    18.4905  -20.9703
            11  C1x C    18.4905  -19.5614
            12  C1x C    17.2929  -18.9273
            13  N4y N    19.6881  -21.6747
            14  C8y C    20.1107  -23.0132
            15  C8y C    21.4492  -23.0132
            16  N4x N    21.8719  -21.6747
            17  C8y C    20.8152  -20.8294
            18  C8x C    19.4063  -24.2813
            19  C8x C    20.1107  -25.4789
            20  C8x C    21.4492  -25.4789
            21  N5x N    22.1537  -24.2813
            22  O5x O    20.8152  -19.4909
            23  C7a C    14.8273  -18.9273
            24  O7a O    13.6297  -19.6318
            25  O6a O    14.8273  -17.5889
            26  C1y C    12.4321  -18.9273
            27  C8x C    10.1073  -22.5201
            28  C8x C    11.5867  -22.5201
            29  N5x N    12.2912  -21.3225
            30  C8y C    11.5867  -20.0545
            31  C8y C    10.1073  -20.0545
            32  C8x C     9.4029  -21.3225
            33  C1y C     9.1915  -18.9978
            34  C1y C     9.5438  -17.7297
            35  C1x C    10.8822  -17.0253
            36  C1x C    12.1503  -17.6593
            37  C8y C     8.5575  -16.6730
            38  C8y C     7.2190  -17.0253
            39  X   F     6.8668  -18.3638
            40  C8x C     8.9097  -15.2641
            41  C8x C     7.8530  -14.2779
            42  C8x C     6.5146  -14.7005
            43  C8y C     6.1623  -16.0390
            44  X   F     4.8238  -16.3913
            45  N1a N     7.8530  -19.3500
            46  O0  O    28.1400  -16.5200
            47  O0  O    28.1400  -16.5200
            48  N1y N    16.0953  -19.5614
            49  C1x C    16.0953  -20.9703
            50  C1x C    17.2929  -21.6747
            51  C1y C    18.4905  -20.9703
            52  C1x C    18.4905  -19.5614
            53  C1x C    17.2929  -18.9273
            54  N4y N    19.6881  -21.6747
            55  C8y C    20.8152  -20.8294
            56  N4x N    21.8719  -21.6747
            57  C8y C    21.4492  -23.0132
            58  C8y C    20.1107  -23.0132
            59  C8x C    19.4063  -24.2813
            60  C8x C    20.1107  -25.4789
            61  C8x C    21.4492  -25.4789
            62  N5x N    22.1537  -24.2813
            63  O5x O    20.8152  -19.4909
            64  C7a C    14.8273  -18.9273
            65  O7a O    13.6297  -19.6318
            66  C1y C    12.4321  -18.9273
            67  C8y C    11.5867  -20.0545
            68  N5x N    12.2912  -21.3225
            69  C8x C    11.5867  -22.5201
            70  C8x C    10.1073  -22.5201
            71  C8x C     9.4029  -21.3225
            72  C8y C    10.1073  -20.0545
            73  C1y C     9.1915  -18.9978
            74  C1y C     9.5438  -17.7297
            75  C1x C    10.8822  -17.0253
            76  C1x C    12.1503  -17.6593
            77  C8y C     8.5575  -16.6730
            78  C8y C     7.2190  -17.0253
            79  X   F     6.8668  -18.3638
            80  C8y C     6.1623  -16.0390
            81  C8x C     6.5146  -14.7005
            82  C8x C     7.8530  -14.2779
            83  C8x C     8.9097  -15.2641
            84  X   F     4.8238  -16.3913
            85  N1a N     7.8530  -19.3500
            86  O6a O    14.8273  -17.5889
BOND        92
            1     2   3 1
            2     3   4 1
            3     3   5 2
            4     3   6 2
            5     7   8 1
            6     8   9 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10    7  12 1
            11   10  13 1
            12   14  15 2
            13   15  16 1
            14   16  17 1
            15   17  13 1
            16   14  13 1
            17   14  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   15  21 1
            22   17  22 2
            23    7  23 1
            24   23  24 1
            25   23  25 2
            26   26  24 1 #Up
            27   27  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   31  32 2
            32   27  32 1
            33   34  35 1
            34   35  36 1
            35   33  34 1
            36   30  26 1
            37   31  33 1
            38   36  26 1
            39   37  38 2
            40   38  39 1
            41   37  40 1
            42   40  41 2
            43   41  42 1
            44   42  43 2
            45   38  43 1
            46   43  44 1
            47   34  37 1 #Down
            48   33  45 1 #Up
            49   48  49 1
            50   49  50 1
            51   50  51 1
            52   51  52 1
            53   52  53 1
            54   48  53 1
            55   51  54 1
            56   58  57 2
            57   57  56 1
            58   56  55 1
            59   55  54 1
            60   58  54 1
            61   58  59 1
            62   59  60 2
            63   60  61 1
            64   61  62 2
            65   57  62 1
            66   55  63 2
            67   48  64 1
            68   64  65 1
            69   64  86 2
            70   66  65 1 #Up
            71   70  69 2
            72   69  68 1
            73   68  67 2
            74   67  72 1
            75   72  71 2
            76   70  71 1
            77   74  75 1
            78   75  76 1
            79   73  74 1
            80   67  66 1
            81   72  73 1
            82   76  66 1
            83   77  78 2
            84   78  79 1
            85   77  83 1
            86   83  82 2
            87   82  81 1
            88   81  80 2
            89   78  80 1
            90   80  84 1
            91   74  77 1 #Down
            92   73  85 1 #Up
BRACKET     1    26.3900  -17.2900   26.3900  -15.8200
            1    28.7700  -15.8200   28.7700  -17.2900
            1  3
 ORIGINAL  1    1
 REPEAT    1   46  47
            2     3.8500  -25.9700    3.8500  -13.6500
            2    23.1000  -13.6500   23.1000  -25.9700
            2  2
 ORIGINAL  2    7   8   9  10  11  12  13  17  16  15  14  18  19  20  21  22
            2   23  24  26  30  29  28  27  32  31  33  34  35  36  37  38  39
            2   43  42  41  40  44  45  25
 REPEAT    2   48  49  50  51  52  53  54  55  56  57  58  59  60  61  62  63
            2   64  65  66  67  68  69  70  71  72  73  74  75  76  77  78  79
            2   80  81  82  83  84  85  86

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