KEGG   DRUG: D09693Help
Entry
D09693                      Drug                                   

Name
Velusetrag (USAN/INN)
Formula
C25H36N4O5S
Exact mass
504.2406
Mol weight
504.6421
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Treatment of constipation
Target
5-HT4-receptor agonist [HSA:3360] [KO:K04160]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04726  Serotonergic synapse  
 
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Serotonin
    5-HT4-receptor
     Velusetrag
      D09693  Velusetrag (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 
866933-46-2
PubChem: 
LigandBox: 
KCF data Show

ATOM        35
            1   C8x C     9.8000  -21.7000
            2   C8x C     9.8000  -20.3700
            3   C8x C    10.9900  -19.6700
            4   C8y C    12.1800  -20.3700
            5   C8y C    12.1800  -21.7000
            6   C8x C    10.9900  -22.4000
            7   C8x C    13.3700  -19.6700
            8   C8y C    14.5600  -20.3700
            9   C8y C    14.5600  -21.7000
            10  N4y N    13.3700  -22.4000
            11  C1c C    13.3700  -23.8000
            12  C1a C    14.5600  -24.5000
            13  C1a C    12.1800  -24.5000
            14  O5x O    15.7500  -22.4000
            15  C5a C    15.7500  -19.6700
            16  N1b N    16.9400  -20.3700
            17  O5a O    15.7500  -18.2700
            18  C1y C    18.1300  -19.6700
            19  C1x C    18.9700  -19.1800
            20  C1y C    20.3700  -18.2000
            21  C1y C    20.4400  -19.1800
            22  N1y N    21.5600  -17.0800
            23  C1x C    21.3500  -18.8300
            24  C1x C    21.7700  -19.8800
            25  C1x C    18.9700  -18.2000
            26  C1b C    22.7500  -16.3800
            27  C1c C    23.9400  -17.0800
            28  C1b C    25.0600  -16.3800
            29  N1c N    26.2500  -17.0800
            30  S4a S    27.4400  -16.3800
            31  O1a O    23.9400  -18.4800
            32  C1a C    26.2500  -18.4800
            33  C1a C    28.6300  -15.6800
            34  O3c O    28.1400  -17.5700
            35  O3c O    26.7400  -15.1900
BOND        38
            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     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 1
            15    9  14 2
            16    8  15 1
            17   15  16 1
            18   15  17 2
            19   18  16 1 #Down
            20   25  20 1
            21   25  18 1
            22   19  21 1
            23   20  22 1
            24   20  23 1
            25   21  24 1
            26   21  22 1
            27   23  24 1
            28   18  19 1
            29   22  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   27  31 1 #Down
            35   29  32 1
            36   30  33 1
            37   30  34 2
            38   30  35 2

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