KEGG   DRUG: Secobarbital
Entry
D00430                      Drug                                   

Name
Secobarbital (USP/INN);
Seconal (TN)
Formula
C12H18N2O3
Exact mass
238.1317
Mol weight
238.2829
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01837  Barbiturate sedative-hypnotics
 DG01567  GABA-A receptor agonist
Metabolizing enzyme inducer
 DG02886  CYP2C9 inducer
Remark
ATC code: N05CA06
Chemical structure group: DG00917
Product (DG00917): D01310<JP>
Efficacy
Sedative-hypnotic
Comment
Barbiturates
Target
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04727  GABAergic synapse
Interaction
CYP induction: CYP2C9 [HSA:1559]
Structure map
map07032  Hypnotics
map07230  GABA-A receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N05 PSYCHOLEPTICS
   N05C HYPNOTICS AND SEDATIVES
    N05CA Barbiturates, plain
     N05CA06 Secobarbital
      D00430  Secobarbital (USP/INN)
Target-based classification of drugs [BR:br08310]
 Ion channels
  Ligand-gated ion channels
   GABA (ionotropic)
    GABR
     D00430  Secobarbital (USP/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00430
Other DBs
CAS: 76-73-3
PubChem: 7847496
ChEBI: 9073
ChEMBL: CHEMBL447
DrugBank: DB00418
LigandBox: D00430
NIKKAJI: J4.551I
LinkDB
KCF data

ATOM        17
            1   C1z C    25.4856  -18.1010
            2   C5x C    25.4856  -19.5018
            3   C5x C    24.2717  -17.4006
            4   C1c C    26.8747  -18.1010
            5   C1b C    25.4799  -16.7060
            6   N1x N    24.2717  -20.2079
            7   O5x O    26.6997  -20.2079
            8   N1x N    23.0519  -18.1010
            9   O5x O    24.2717  -15.9998
            10  C1b C    27.5634  -16.8928
            11  C1a C    27.5751  -19.3149
            12  C2b C    26.6938  -16.0056
            13  C5x C    23.0519  -19.5018
            14  C1b C    28.9642  -16.8928
            15  C2a C    26.6938  -14.6108
            16  O5x O    21.8380  -20.2079
            17  C1a C    29.6587  -15.6847
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   12  15 2
            15   13  16 2
            16   14  17 1
            17    8  13 1

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KEGG   DRUG: Secobarbital sodium
Entry
D01310                      Drug                                   

Name
Secobarbital sodium (JAN/USP);
Seconal sodium (TN)
Formula
C12H17N2O3. Na
Exact mass
260.1137
Mol weight
260.2647
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01837  Barbiturate sedative-hypnotics
 DG01567  GABA-A receptor agonist
Metabolizing enzyme inducer
 DG02886  CYP2C9 inducer
Remark
Therapeutic category: 1125
ATC code: N05CA06
Chemical structure group: DG00917
Product (DG00917): D01310<JP>
Efficacy
Sedative-hypnotic
  Disease
Insomnia [DS:H01609]
Comment
Barbiturates
Target
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04727  GABAergic synapse
Interaction
Structure map
map07032  Hypnotics
map07230  GABA-A receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N05 PSYCHOLEPTICS
   N05C HYPNOTICS AND SEDATIVES
    N05CA Barbiturates, plain
     N05CA06 Secobarbital
      D01310  Secobarbital sodium (JAN/USP) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  11  Agents affecting central nervous system
   112  Hypnotics and sedatives, anxiolytics
    1125  Barbiturates and thiobarbiturates
     D01310  Secobarbital sodium (JAN/USP)
Target-based classification of drugs [BR:br08310]
 Ion channels
  Ligand-gated ion channels
   GABA (ionotropic)
    GABR
     D01310  Secobarbital sodium (JAN/USP) <JP>
Other DBs
CAS: 309-43-3
PubChem: 7848373
ChEBI: 32124
ChEMBL: CHEMBL1200903
DrugBank: DB00418
LigandBox: D01310
NIKKAJI: J5.656A
LinkDB
KCF data

ATOM        18
            1   Z   Na   29.6499  -20.4862 #+
            2   C1z C    25.4921  -17.8486
            3   C5x C    25.4921  -19.2487
            4   C5x C    24.2767  -17.1486
            5   N1x N    23.0684  -17.8486
            6   C5x C    23.0684  -19.2487
            7   N1x N    24.2767  -19.9487 #-
            8   O5x O    21.8554  -19.9478
            9   O5x O    26.7043  -19.9494
            10  O5x O    24.2750  -15.7485
            11  C1b C    25.4850  -16.4485
            12  C2b C    26.6940  -15.7424
            13  C2a C    26.6801  -14.3414
            14  C1c C    26.8922  -17.8486
            15  C1b C    27.5922  -16.6362
            16  C1a C    27.5922  -19.0611
            17  C1b C    28.9923  -16.6362
            18  C1a C    29.6923  -15.4237
BOND        17
            1     3   9 2
            2     3   2 1
            3     4  10 2
            4     2   4 1
            5     2  11 1
            6     4   5 1
            7    11  12 1
            8     5   6 1
            9    12  13 2
            10    6   7 1
            11    2  14 1
            12    7   3 1
            13   14  15 1
            14   14  16 1
            15    6   8 2
            16   15  17 1
            17   17  18 1

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