KEGG   DRUG: D09391Help
Entry
D09391                      Drug                                   

Name
Telcagepant (USAN)
Formula
C26H27F5N6O3
Exact mass
566.2065
Mol weight
566.523
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Treatment of migraine
Target
calcitonin receptor-like (CALCRL) antagonist [HSA:10203] [KO:K04577]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04270  Vascular smooth muscle contraction  
 
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Secretin receptor family
   Calcitonin
    calcitonin receptor-like
     Telcagepant
      D09391  Telcagepant (USAN)
BRITE hierarchy
Other DBs
CAS: 
781649-09-0
PubChem: 
PDB-CCD: 
LigandBox: 
KCF data Show

ATOM        40
            1   C8x C     9.7300  -24.3600
            2   C8x C     9.7300  -25.7600
            3   C8y C    10.9200  -26.4600
            4   C8y C    12.1800  -25.7600
            5   C8y C    12.1800  -24.3600
            6   C8x C    10.9200  -23.6600
            7   C1y C    13.3700  -23.6600
            8   C1x C    14.2800  -24.7800
            9   C1x C    13.7200  -22.3300
            10  N1y N    14.9800  -21.7000
            11  C1x C    15.6800  -24.7800
            12  C5x C    16.2400  -22.3300
            13  C1y C    16.5200  -23.6600
            14  C1b C    14.9800  -20.3000
            15  O5x O    17.3600  -21.4900
            16  C1d C    16.1700  -19.6000
            17  X   F    17.3600  -20.3000
            18  X   F    16.1700  -18.2000
            19  X   F    17.4300  -18.9000
            20  N1y N    20.0900  -24.3600
            21  C1x C    20.0900  -25.7600
            22  C1x C    21.2800  -26.4600
            23  C1y C    22.5400  -25.7600
            24  C1x C    22.5400  -24.3600
            25  C1x C    21.2800  -23.6600
            26  C5a C    18.9000  -23.6600
            27  N1b N    17.7100  -24.3600
            28  O5a O    18.9000  -22.2600
            29  X   F    10.9200  -27.8600
            30  X   F    13.3700  -26.4600
            31  N4y N    23.7300  -26.4600
            32  C8y C    24.1500  -27.7900
            33  C8y C    25.5500  -27.7900
            34  N4x N    25.9700  -26.4600
            35  C8y C    24.8500  -25.6200
            36  C8x C    23.4500  -29.0024
            37  C8x C    24.1500  -30.2149
            38  C8x C    25.5500  -30.2149
            39  N5x N    26.2500  -29.0024
            40  O5x O    24.8500  -24.2200
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   5 1 #Up
            8     9  10 1
            9     8  11 1
            10   10  12 1
            11    7   9 1
            12   11  13 1
            13    8   7 1
            14   12  13 1
            15   10  14 1
            16   12  15 2
            17   14  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 1
            24   23  24 1
            25   24  25 1
            26   20  25 1
            27   20  26 1
            28   26  27 1
            29   13  27 1 #Down
            30   26  28 2
            31    3  29 1
            32    4  30 1
            33   23  31 1
            34   32  33 2
            35   33  34 1
            36   34  35 1
            37   35  31 1
            38   32  31 1
            39   32  36 1
            40   36  37 2
            41   37  38 1
            42   38  39 2
            43   33  39 1
            44   35  40 2

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