KEGG   DRUG: D09694Help
Entry
D09694                      Drug                                   

Name
Velusetrag hydrochloride (USAN)
Formula
C25H36N4O5S. HCl
Exact mass
540.2173
Mol weight
541.1031
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Treatment of constipation
Remark
Drug group: 
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
      D09694  Velusetrag hydrochloride (USAN)
BRITE hierarchy
Other DBs
CAS: 
866933-51-9
PubChem: 
LigandBox: 
KCF data Show

ATOM        36
            1   X   Cl   26.9554  -24.1910
            2   C8x C     9.8000  -21.7000
            3   C8x C     9.8000  -20.3700
            4   C8x C    10.9900  -19.6700
            5   C8y C    12.1800  -20.3700
            6   C8y C    12.1800  -21.7000
            7   C8x C    10.9900  -22.4000
            8   C8x C    13.3700  -19.6700
            9   C8y C    14.5600  -20.3700
            10  C8y C    14.5600  -21.7000
            11  N4y N    13.3700  -22.4000
            12  C1c C    13.3700  -23.8000
            13  C1a C    14.5600  -24.5000
            14  C1a C    12.1800  -24.5000
            15  O5x O    15.7500  -22.4000
            16  C5a C    15.7500  -19.6700
            17  N1b N    16.9400  -20.3700
            18  O5a O    15.7500  -18.2700
            19  C1y C    18.1300  -19.6700
            20  C1x C    18.9700  -19.1800
            21  C1y C    20.3700  -18.2000
            22  C1y C    20.4400  -19.1800
            23  N1y N    21.5600  -17.0800
            24  C1x C    21.3500  -18.8300
            25  C1x C    21.7700  -19.8800
            26  C1x C    18.9700  -18.2000
            27  C1b C    22.7500  -16.3800
            28  C1c C    23.9400  -17.0800
            29  C1b C    25.0600  -16.3800
            30  N1c N    26.2500  -17.0800
            31  S4a S    27.4400  -16.3800
            32  O1a O    23.9400  -18.4800
            33  C1a C    26.2500  -18.4800
            34  C1a C    28.6300  -15.6800
            35  O3c O    28.1400  -17.5700
            36  O3c O    26.7400  -15.1900
BOND        38
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 1
            15   10  15 2
            16    9  16 1
            17   16  17 1
            18   16  18 2
            19   19  17 1 #Down
            20   26  21 1
            21   26  19 1
            22   20  22 1
            23   21  23 1
            24   21  24 1
            25   22  25 1
            26   22  23 1
            27   24  25 1
            28   19  20 1
            29   23  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   28  32 1 #Down
            35   30  33 1
            36   31  34 1
            37   31  35 2
            38   31  36 2

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