KEGG   DRUG: AlosetronHelp
Entry
D07129                      Drug                                   

Name
Alosetron (INN)
Formula
C17H18N4O
Exact mass
294.1481
Mol weight
294.351
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01489  5-HT3-receptor antagonist
Enzyme substrate
 DG01892  CYP1A2 substrate
 DG01642  CYP2C9 substrate
Remark
ATC code: A03AE01
Chemical structure group: DG00046
Product (DG00046): D02829<US>
Efficacy
Anti-emetic, Serotonin 5-HT3 receptor antagonist
Target
  Pathway
hsa04726  Serotonergic synapse
Metabolism
Enzyme: CYP1A2 [HSA:1544]; CYP3A4 [HSA:1576], CYP2C9 [HSA:1559]
Interaction
Drug interaction
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
    A03AE Serotonin receptor antagonists
     A03AE01 Alosetron
      D07129  Alosetron (INN)
USP drug classification [BR:br08302]
 Gastrointestinal Agents
  Irritable Bowel Syndrome Agents
   Alosetron
    D07129  Alosetron (INN)
Target-based classification of drugs [BR:br08310]
 Ion channels
  Ligand-gated ion channels
   Serotonin
    HTR3
     D07129  Alosetron (INN)
BRITE hierarchy
Other DBs
CAS: 122852-42-0
PubChem: 51091468
ChEBI: 253342
ChEMBL: CHEMBL1110
DrugBank: DB00969
LigandBox: D07129
NIKKAJI: J532.750D
LinkDB All DBs
KCF data Show

ATOM        22
            1   C1x C    25.9059  -17.5588
            2   N1y N    25.9059  -18.9636
            3   C5x C    27.1000  -19.6661
            4   C8y C    28.2941  -18.9636
            5   C8y C    28.2941  -17.5588
            6   C1x C    27.1000  -16.8564
            7   O5x O    27.1000  -21.0709
            8   C8y C    29.6990  -19.3851
            9   C8y C    30.4716  -18.2612
            10  N4y N    29.6990  -17.0671
            11  C8x C    30.2609  -20.6494
            12  C8x C    31.6657  -20.7899
            13  C8x C    32.4384  -19.6661
            14  C8x C    31.8764  -18.4017
            15  C1b C    24.6416  -19.6661
            16  C8y C    23.4475  -18.9636
            17  C1a C    30.1204  -15.7326
            18  C8y C    23.4475  -17.5588
            19  C1a C    24.6416  -16.8564
            20  N4x N    22.1129  -17.1374
            21  C8x C    21.3403  -18.2612
            22  N5x N    22.1129  -19.3851
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     3   7 2
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17    2  15 1
            18   15  16 1
            19   10  17 1
            20   16  18 2
            21   18  19 1
            22   18  20 1
            23   20  21 1
            24   21  22 2
            25   16  22 1

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