KEGG   DRUG: Lergotrile
Entry
D04693                      Drug                                   

Name
Lergotrile (USAN/INN)
Formula
C17H18ClN3
Exact mass
299.1189
Mol weight
299.7979
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
  DG01468  Dopamine D2-receptor agonist
 DG01964  Ergot alkaloid
 DG01967  Antiparkinson agent
Remark
Chemical structure group: DG01319
Efficacy
Antiparkinsonian, Dopamine receptor agonist
Comment
Ergot alkaloid
Target
DRD2 [HSA:1813] [KO:K04145]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
Interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD2
     D04693  Lergotrile (USAN/INN)
Other DBs
CAS: 36945-03-6
PubChem: 47206526
ChEBI: 177579
ChEMBL: CHEMBL80937
LigandBox: D04693
NIKKAJI: J17.683D
LinkDB
KCF data

ATOM        21
            1   C8x C    38.0542  -26.1219
            2   C8x C    38.0542  -27.5042
            3   C8y C    39.2513  -28.1954
            4   C8y C    40.4485  -27.5042
            5   C8y C    40.4485  -26.1219
            6   C8x C    39.2513  -25.4307
            7   C8y C    41.6457  -28.1954
            8   C1x C    42.8428  -27.5042
            9   C1y C    42.8428  -26.1219
            10  C1y C    41.6457  -25.4307
            11  N1y N    44.0400  -25.4307
            12  C1x C    44.0400  -24.0483
            13  C1y C    42.8428  -23.3572
            14  C1x C    41.6457  -24.0483
            15  N4x N    39.7761  -29.6921
            16  C8y C    41.1509  -29.6858
            17  C1a C    45.2576  -26.1339
            18  C1b C    42.8428  -21.9749
            19  C3b C    44.0254  -21.2921
            20  N3a N    45.2225  -20.6009
            21  X   Cl   41.9816  -30.8311
BOND        24
            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 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    3  15 1
            18   15  16 1
            19    7  16 2
            20   11  17 1
            21   13  18 1 #Up
            22   18  19 1
            23   19  20 3
            24   16  21 1

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