KEGG   DRUG: Isometheptene mucate
Entry
D07097                      Drug                                   

Name
Isometheptene mucate (USP)
Formula
(C9H19N)2. C6H10O8
Exact mass
492.3411
Mol weight
492.6465
Structure
Simcomp
Remark
ATC code: A03AX10
Efficacy
Vasoconstrictor
Target
ADRA1A [HSA:148] [KO:K04135]
SLC18A2 (VMAT2) [HSA:6571] [KO:K08155]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04270  Vascular smooth muscle contraction
hsa04726  Serotonergic synapse
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A03 DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
   A03A DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
    A03AX Other drugs for functional gastrointestinal disorders
     A03AX10 Isometheptene
      D07097  Isometheptene mucate (USP)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    ADRA1A
     D07097  Isometheptene mucate (USP)
 Transporters
  Solute carrier family
   SLC18
    SLC18A2 (VMAT2)
     D07097  Isometheptene mucate (USP)
Other DBs
CAS: 7492-31-1
PubChem: 51091438
ChEMBL: CHEMBL2355839
LigandBox: D07097
NIKKAJI: J280.988E
LinkDB
KCF data

ATOM        34
            1   C1a C    10.8503  -19.3207
            2   C2c C    12.0628  -18.6207
            3   C2b C    13.2753  -19.3207
            4   C1b C    14.4878  -18.6207
            5   C1b C    15.7002  -19.3207
            6   C1c C    16.9128  -18.6207
            7   N1b N    18.1253  -19.3207
            8   C1a C    19.3377  -18.6207
            9   C1a C    12.0628  -17.2208
            10  C1a C    16.9128  -17.2209
            11  C6a C    25.8300  -18.4800
            12  C1c C    27.0424  -19.1800
            13  O6a O    24.6176  -19.1800
            14  C1c C    28.2379  -18.4896
            15  C1c C    29.4253  -19.1751
            16  C1c C    30.6165  -18.4871
            17  C6a C    31.8060  -19.1738
            18  O6a O    32.9961  -18.4865
            19  O6a O    25.8300  -17.0800
            20  O6a O    31.8062  -20.5798
            21  O1a O    30.6165  -17.0803
            22  O1a O    29.4255  -20.5798
            23  O1a O    28.2380  -17.0803
            24  O1a O    27.0425  -20.5798
            25  C1a C    10.8503  -19.3207
            26  C2c C    12.0628  -18.6207
            27  C2b C    13.2753  -19.3207
            28  C1b C    14.4878  -18.6207
            29  C1b C    15.7002  -19.3207
            30  C1c C    16.9128  -18.6207
            31  N1b N    18.1253  -19.3207
            32  C1a C    19.3377  -18.6207
            33  C1a C    16.9128  -17.2209
            34  C1a C    12.0628  -17.2208
BOND        31
            1    11  12 1
            2    11  13 1
            3    12  14 1
            4    14  15 1
            5    15  16 1
            6    16  17 1
            7    17  18 1
            8    11  19 2
            9    17  20 2
            10   16  21 1 #Down
            11   15  22 1 #Down
            12   14  23 1 #Up
            13   12  24 1 #Up
            14    1   2 1
            15    2   3 2
            16    3   4 1
            17    4   5 1
            18    5   6 1
            19    6   7 1
            20    7   8 1
            21    2   9 1
            22    6  10 1
            23   25  26 1
            24   26  27 2
            25   27  28 1
            26   28  29 1
            27   29  30 1
            28   30  31 1
            29   31  32 1
            30   26  34 1
            31   30  33 1
BRACKET     1     8.9600  -21.3500    8.9600  -15.6800
            1    21.2100  -15.6800   21.2100  -21.3500
            1  2
 ORIGINAL  1    1   2   3   4   5   6   7   8  10   9
 REPEAT    1   25  26  27  28  29  30  31  32  33  34

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