KEGG   DRUG: UbrogepantHelp
Entry
D10673                      Drug                                   

Name
Ubrogepant (USAN/INN);
Ubrelvy (TN)
Product
Formula
C29H26F3N5O3
Exact mass
549.1988
Mol weight
549.5437
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Product: D10673<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]
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Secretin receptor family
   Calcitonin
    CALCRL
     D10673  Ubrogepant (USAN/INN) <US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D10673
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10673
BRITE hierarchy
Other DBs
CAS: 1374248-77-7
PubChem: 254741634
ChEMBL: CHEMBL2364638
LinkDB All DBs
KCF data Show

ATOM        40
            1   C1y C    13.8434  -15.3404
            2   N1y N    13.8434  -16.7476
            3   C5x C    15.0395  -17.4512
            4   C1y C    16.3061  -16.7476
            5   C1x C    16.3061  -15.3404
            6   C1y C    15.0395  -14.6367
            7   O5x O    15.0395  -18.8584
            8   C8y C    15.0395  -13.2996
            9   C8x C    16.2357  -12.5961
            10  C8x C    16.2357  -11.1887
            11  C8x C    15.0395  -10.4851
            12  C8x C    13.8434  -11.1887
            13  C8x C    13.8434  -12.5961
            14  C1a C    12.6472  -14.6367
            15  C1b C    12.6472  -17.4512
            16  C1d C    11.3808  -16.7476
            17  X   F    12.0844  -15.5514
            18  X   F    10.6771  -17.9437
            19  X   F    10.1846  -16.0440
            20  N1b N    17.5022  -17.4512
            21  C5a C    18.6984  -16.7476
            22  C8y C    19.9649  -17.4512
            23  C8x C    19.9649  -18.8584
            24  N5x N    21.1610  -19.5621
            25  C8y C    22.3572  -18.8584
            26  C8y C    22.3572  -17.4512
            27  C8x C    21.1610  -16.7476
            28  C1x C    23.6941  -19.2807
            29  C1z C    24.5338  -18.1608
            30  C1x C    23.6941  -17.0291
            31  C8y C    25.0212  -19.4809
            32  C8y C    26.4228  -19.4586
            33  N1x N    26.8252  -18.1100
            34  C5x C    25.6647  -17.3233
            35  C8x C    24.3369  -20.7107
            36  C8x C    25.0601  -21.9179
            37  C8x C    26.4619  -21.8956
            38  N5x N    27.1459  -20.6659
            39  O5a O    18.6984  -15.3404
            40  O5x O    25.6324  -15.9165
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 #Down
            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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