KEGG   DRUG: Phenobarbital diethylamineHelp
Entry
D08356                      Drug                                   

Name
Phenobarbital diethylamine;
Gratusminal (TN)
Formula
C12H12N2O3. C4H11N
Exact mass
305.1739
Mol weight
305.3721
Structure
Mol fileKCF fileDB searchJmolKegDraw
Simcomp SIMCOMP
Class
Neuropsychiatric agent
 DG01567  GABA-A receptor agonist
 DG01904  Barbiturate antiepileptics
Cyp substrate
 DG01639  CYP2C19 substrate
Cyp inducer
 DG01637  CYP1A2 inducer
 DG01635  CYP3A4 inducer
Transporter inducer
 DG01893  P-glycoprotein inducer
Remark
ATC code: 
Chemical group: 
Activity
Anticonvulsant, Sedative-hypnotic
Comment
Barbiturates
Target
GABRA/GABRB/GABRD/GABRE/GABRG/GABRP/GABRQ [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
  Pathway
Neuroactive ligand-receptor interaction
GABAergic synapse
Metabolism
Enzyme: CYP2C19 [HSA:1557]
Interaction
CYP induction: CYP1A2 [HSA:1544], CYP2B6 [HSA:1555], CYP2C9 [HSA:1559], CYP3A [HSA:1576 1577 1551]
Transporter induction: ABCB1 [HSA:5243]
Drug interaction
Structure map
Hypnotics
GABA-A receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N03 ANTIEPILEPTICS
   N03A ANTIEPILEPTICS
    N03AA Barbiturates and derivatives
     N03AA02 Phenobarbital
      D08356  Phenobarbital diethylamine
Target-based classification of drugs [BR:br08310]
 Ion channels
  Cys-loop superfamily
   GABA-A
    GABAA-receptor (picrotoxin binding site)
     Phenobarbital
      D08356  Phenobarbital diethylamine
Cytochrome P450 interactions [BR:br08309]
 CYP inducers
  CYP1A2
   Phenobarbital
    D08356  Phenobarbital diethylamine
  CYP2B6
   Phenobarbital
    D08356  Phenobarbital diethylamine
  CYP2C9
   Phenobarbital
    D08356  Phenobarbital diethylamine
  CYP3A4
   Phenobarbital
    D08356  Phenobarbital diethylamine
  CYP3A5
   Phenobarbital
    D08356  Phenobarbital diethylamine
  CYP3A7
   Phenobarbital
    D08356  Phenobarbital diethylamine
  CYP3A
   Phenobarbital
    D08356  Phenobarbital diethylamine
 CYP substrates
  CYP2C19
   Phenobarbital
    D08356  Phenobarbital diethylamine
  CYP3A
   Phenobarbital
    D08356  Phenobarbital diethylamine
 Transporter inhibitors
  ABCB1
   Phenobarbital
    D08356  Phenobarbital diethylamine
BRITE hierarchy
Other DBs
PubChem: 
LigandBox: 
KCF data Show

ATOM        22
            1   C1z C    19.9500  -18.3400
            2   C8y C    21.1400  -17.6400
            3   C5x C    18.6900  -17.6400
            4   C5x C    19.9500  -19.7400
            5   C1b C    21.1400  -19.0400
            6   C8x C    22.3300  -18.2700
            7   C8x C    21.1400  -16.2400
            8   N1x N    17.5000  -18.3400
            9   O5x O    18.6900  -16.2400
            10  N1x N    18.6900  -20.4400
            11  O5x O    21.1400  -20.4400
            12  C1a C    22.5400  -19.0400
            13  C8x C    23.5900  -17.5700
            14  C8x C    22.3300  -15.4700
            15  C5x C    17.5000  -19.7400
            16  C8x C    23.5900  -16.1700
            17  O5x O    16.3100  -20.4400
            18  C1a C    27.4400  -19.1100
            19  C1b C    28.6524  -18.4100
            20  N1b N    29.8649  -19.1100
            21  C1b C    31.0773  -18.4100
            22  C1a C    32.2897  -19.1100
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   13  16 2
            16   15  17 2
            17   10  15 1
            18   14  16 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1

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