KEGG   DRUG: UbrogepantHelp
Entry
D10673                      Drug                                   

Name
Ubrogepant (USAN/INN)
Formula
C29H26F3N5O3
Exact mass
549.1988
Mol weight
549.5437
Structure
Mol fileKCF fileDB search
Efficacy
Antimigraine, Calcitonin receptor-like receptor antagonist
Comment
Treatment of migraine
Target
CALCRL [HSA:10203] [KO:K04577]
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Secretin receptor family
   Calcitonin
    CALCRL
     D10673  Ubrogepant (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 1374248-77-7
PubChem: 254741634
ChEMBL: CHEMBL2364638
LinkDB All DBs
KCF data Show

ATOM        40
            1   C1y C    13.3948  -15.7269
            2   N1y N    13.3948  -17.1311
            3   C5x C    14.5884  -17.8332
            4   C1y C    15.8522  -17.1311
            5   C1x C    15.8522  -15.7269
            6   C1y C    14.5884  -15.0248
            7   O5x O    14.5884  -19.2375
            8   C8y C    14.5884  -13.6905
            9   C8x C    15.7820  -12.9884
            10  C8x C    15.7820  -11.5841
            11  C8x C    14.5884  -10.8820
            12  C8x C    13.3948  -11.5841
            13  C8x C    13.3948  -12.9884
            14  C1a C    12.2012  -15.0248
            15  C1b C    12.2012  -17.8332
            16  C1d C    10.9374  -17.1311
            17  X   F    11.6395  -15.9375
            18  X   F    10.2353  -18.3247
            19  X   F     9.7438  -16.4290
            20  N1b N    17.0458  -17.8332
            21  C5a C    18.2395  -17.1311
            22  C8y C    19.5033  -17.8332
            23  C8x C    19.5033  -19.2375
            24  N5x N    20.6969  -19.9396
            25  C8y C    21.8905  -19.2375
            26  C8y C    21.8905  -17.8332
            27  C8x C    20.6969  -17.1311
            28  C1x C    23.2245  -19.6588
            29  C1z C    24.0671  -18.5354
            30  C1x C    23.2245  -17.4120
            31  C8y C    25.1260  -19.4576
            32  C8y C    26.3423  -18.7668
            33  N1x N    26.0486  -17.3935
            34  C5x C    24.6560  -17.2606
            35  C8x C    25.1160  -20.8619
            36  C8x C    26.3272  -21.5725
            37  C8x C    27.5437  -20.8815
            38  N5x N    27.5535  -19.4774
            39  O5a O    18.2395  -15.7269
            40  O5x O    23.9539  -16.0445
BOND        45
            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    1  14 1 #Down
            16    2  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 1
            20   16  19 1
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   22  27 1
            29   25  28 1
            30   28  29 1
            31   29  30 1
            32   26  30 1
            33   31  32 2
            34   32  33 1
            35   33  34 1
            36   29  34 1
            37   29  31 1 #Up
            38   31  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   32  38 1
            43   21  39 2
            44   34  40 2
            45    4  20 1 #Down

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