KEGG   DRUG: Almotriptan
Entry
D02824                      Drug                                   
Name
Almotriptan (USAN)
Formula
C17H25N3O2S
Exact mass
335.1667
Mol weight
335.4643
Structure
Simcomp
Class
Analgesic
 DG01484  5-HT1B-receptor agonist
 DG01485  5-HT1D-receptor agonist
 DG01518  5-HT1B/1D-receptor agonist
 DG01943  Triptan
Metabolizing enzyme substrate
 DG01644  CYP2D6 substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
 DG02917  MAO substrate
  DG03178  MAOA substrate
Unclassified
 DG03306  FMO substrate
  DG02950  FMO3 substrate
Remark
ATC code: N02CC05
Chemical structure group: DG00839
Product (DG00839): D02825<US>
Efficacy
Antimigraine, Serotonin receptor agonist
Comment
Sumatriptan derivative
Target
HTR1B [HSA:3351] [KO:K04153]
HTR1D [HSA:3352] [KO:K04153]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04726  Serotonergic synapse
Metabolism
Enzyme: MAOA [HSA:4128], CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]; FMO3 [HSA:2328]
Interaction
Structure map
map07048  Antimigraines
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02C ANTIMIGRAINE PREPARATIONS
    N02CC Selective serotonin (5HT1) agonists
     N02CC05 Almotriptan
      D02824  Almotriptan (USAN)
Drug groups [BR:br08330]
 Analgesic
  DG01484  5-HT1B-receptor agonist
   DG00839  Almotriptan
    D02824  Almotriptan
  DG01485  5-HT1D-receptor agonist
   DG00839  Almotriptan
    D02824  Almotriptan
  DG01518  5-HT1B/1D-receptor agonist
   DG00839  Almotriptan
    D02824  Almotriptan
  DG01943  Triptan
   DG00839  Almotriptan
    D02824  Almotriptan
 Metabolizing enzyme substrate
  DG01644  CYP2D6 substrate
   DG00839  Almotriptan
    D02824  Almotriptan
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00839  Almotriptan
     D02824  Almotriptan
  DG02917  MAO substrate
   DG03178  MAOA substrate
    DG00839  Almotriptan
     D02824  Almotriptan
 Unclassified
  DG03306  FMO substrate
   DG02950  FMO3 substrate
    DG00839  Almotriptan
     D02824  Almotriptan
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Serotonin
    HTR1B
     D02824  Almotriptan (USAN)
    HTR1D
     D02824  Almotriptan (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D02824
Drug groups [BR:br08330]
 Analgesic
  DG01484  5-HT1B-receptor agonist
   DG00839  Almotriptan
  DG01485  5-HT1D-receptor agonist
   DG00839  Almotriptan
  DG01518  5-HT1B/1D-receptor agonist
   DG00839  Almotriptan
  DG01943  Triptan
   DG00839  Almotriptan
 Metabolizing enzyme substrate
  DG01644  CYP2D6 substrate
   DG00839  Almotriptan
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00839  Almotriptan
  DG02917  MAO substrate
   DG03178  MAOA substrate
    DG00839  Almotriptan
 Unclassified
  DG03306  FMO substrate
   DG02950  FMO3 substrate
    DG00839  Almotriptan
Other DBs
CAS: 154323-57-6
PubChem: 17396981
ChEBI: 520985
LigandBox: D02824
LinkDB
KCF data

ATOM        23
            1   C8y C    28.7441  -18.7760
            2   C8y C    28.7441  -20.1826
            3   C8y C    30.0803  -18.3540
            4   C8x C    27.5484  -18.0726
            5   N4x N    30.0803  -20.6046
            6   C8x C    27.5484  -20.8859
            7   C8x C    30.9243  -19.4792
            8   C8y C    26.3528  -18.7760
            9   C8x C    26.3528  -20.1826
            10  C1b C    25.0869  -18.0726
            11  S4a S    23.8912  -18.7760
            12  O3c O    24.8759  -19.7606
            13  O3c O    22.9066  -19.7606
            14  N1y N    22.8980  -17.7801
            15  C1x C    23.3329  -16.4424
            16  C1x C    22.1950  -15.6153
            17  C1x C    21.0569  -16.4419
            18  C1x C    21.4913  -17.7797
            19  C1b C    30.0803  -16.9521
            20  C1b C    31.2827  -16.2579
            21  N1c N    31.2827  -14.8400
            22  C1a C    32.5006  -14.1368
            23  C1a C    30.0757  -14.1432
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 2
            12   11  13 2
            13    5   7 1
            14    8   9 2
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   14  18 1
            21    3  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 1

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KEGG   DRUG: Almotriptan malate
Entry
D02825                      Drug                                   
Name
Almotriptan malate (USP);
Axert (TN)
Product
  Generic
Formula
C17H25N3O2S. C4H6O5
Exact mass
469.1883
Mol weight
469.5517
Structure
Simcomp
Class
Analgesic
 DG01484  5-HT1B-receptor agonist
 DG01485  5-HT1D-receptor agonist
 DG01518  5-HT1B/1D-receptor agonist
 DG01943  Triptan
Metabolizing enzyme substrate
 DG01644  CYP2D6 substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
 DG02917  MAO substrate
  DG03178  MAOA substrate
Unclassified
 DG03306  FMO substrate
  DG02950  FMO3 substrate
Remark
ATC code: N02CC05
Chemical structure group: DG00839
Product (DG00839): D02825<US>
Efficacy
Antimigraine, Serotonin receptor agonist
Comment
Sumatriptan derivative
Acute treatment of migraine attacks
Target
HTR1B [HSA:3351] [KO:K04153]
HTR1D [HSA:3352] [KO:K04153]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04726  Serotonergic synapse
Metabolism
Enzyme: MAOA [HSA:4128], CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]; FMO3 [HSA:2328]
Interaction
Structure map
map07048  Antimigraines
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02C ANTIMIGRAINE PREPARATIONS
    N02CC Selective serotonin (5HT1) agonists
     N02CC05 Almotriptan
      D02825  Almotriptan malate (USP) <US>
USP drug classification [BR:br08302]
 Antimigraine Agents
  Serotonin (5-HT) Receptor Agonists
   Almotriptan
    D02825  Almotriptan malate (USP)
Drug groups [BR:br08330]
 Analgesic
  DG01484  5-HT1B-receptor agonist
   DG00839  Almotriptan
    D02825  Almotriptan malate
  DG01485  5-HT1D-receptor agonist
   DG00839  Almotriptan
    D02825  Almotriptan malate
  DG01518  5-HT1B/1D-receptor agonist
   DG00839  Almotriptan
    D02825  Almotriptan malate
  DG01943  Triptan
   DG00839  Almotriptan
    D02825  Almotriptan malate
 Metabolizing enzyme substrate
  DG01644  CYP2D6 substrate
   DG00839  Almotriptan
    D02825  Almotriptan malate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00839  Almotriptan
     D02825  Almotriptan malate
  DG02917  MAO substrate
   DG03178  MAOA substrate
    DG00839  Almotriptan
     D02825  Almotriptan malate
 Unclassified
  DG03306  FMO substrate
   DG02950  FMO3 substrate
    DG00839  Almotriptan
     D02825  Almotriptan malate
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Serotonin
    HTR1B
     D02825  Almotriptan malate (USP) <US>
    HTR1D
     D02825  Almotriptan malate (USP) <US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D02825
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D02825
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D02825
Drug groups [BR:br08330]
 Analgesic
  DG01484  5-HT1B-receptor agonist
   DG00839  Almotriptan
  DG01485  5-HT1D-receptor agonist
   DG00839  Almotriptan
  DG01518  5-HT1B/1D-receptor agonist
   DG00839  Almotriptan
  DG01943  Triptan
   DG00839  Almotriptan
 Metabolizing enzyme substrate
  DG01644  CYP2D6 substrate
   DG00839  Almotriptan
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00839  Almotriptan
  DG02917  MAO substrate
   DG03178  MAOA substrate
    DG00839  Almotriptan
 Unclassified
  DG03306  FMO substrate
   DG02950  FMO3 substrate
    DG00839  Almotriptan
Other DBs
CAS: 181183-52-8
PubChem: 17396982
ChEBI: 53781
LigandBox: D02825
LinkDB
KCF data

ATOM        32
            1   O6a O    32.3870  -18.3686
            2   C6a C    33.5912  -19.0639
            3   C1c C    34.7956  -18.3686
            4   C1b C    35.9998  -19.0639
            5   C6a C    37.2041  -18.3686
            6   O6a O    38.4085  -19.0639
            7   O6a O    33.5912  -20.4544
            8   O6a O    37.2041  -16.9782
            9   O1a O    34.7956  -16.9783
            10  C8y C    27.2363  -19.5213
            11  C8y C    27.2363  -20.9261
            12  C8y C    28.5707  -19.0999
            13  C8x C    26.0422  -18.8188
            14  N4x N    28.5707  -21.3475
            15  C8x C    26.0422  -21.6284
            16  C8x C    29.4136  -20.2236
            17  C8y C    24.8481  -19.5213
            18  C8x C    24.8481  -20.9261
            19  C1b C    23.5839  -18.8188
            20  S4a S    22.3898  -19.5213
            21  O3c O    23.3732  -20.5046
            22  O3c O    21.4065  -20.5046
            23  N1y N    21.3979  -18.5267
            24  C1x C    21.8322  -17.1908
            25  C1x C    20.6958  -16.3648
            26  C1x C    19.5592  -17.1903
            27  C1x C    19.9930  -18.5263
            28  C1b C    28.5707  -17.6998
            29  C1b C    29.7716  -17.0065
            30  N1c N    29.7716  -15.5905
            31  C1a C    30.9879  -14.8882
            32  C1a C    28.5662  -14.8946
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
            8     3   9 1
            9    10  11 1
            10   10  12 1
            11   10  13 2
            12   11  14 1
            13   11  15 2
            14   12  16 2
            15   13  17 1
            16   15  18 1
            17   17  19 1
            18   19  20 1
            19   20  21 2
            20   20  22 2
            21   14  16 1
            22   17  18 2
            23   20  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   23  27 1
            29   12  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   30  32 1

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