KEGG   DRUG: Arotinolol hydrochloride
Entry
D01830                      Drug                                   

Name
Arotinolol hydrochloride (JP18);
Almarl (TN)
Formula
C15H21N3O2S3. HCl
Exact mass
407.0563
Mol weight
408.0021
Structure
Simcomp
Class
Cardiovascular agent
 DG01653  Antiarrhythmics
  DG01806  Class II antiarrhythmic agent
 DG01466  Adrenergic receptor antagonist
  DG01464  beta-Adrenergic receptor antagonist
   DG01461  beta1-Adrenergic receptor antagonist
   DG01462  beta2-Adrenergic receptor antagonist
   DG01463  beta3-Adrenergic receptor antagonist
  DG01465  alpha-Adrenergic receptor antagonist
   DG01457  alpha1-Adrenergic receptor antagonist
Remark
Therapeutic category: 2123
Chemical structure group: DG01303
Product (DG01303): D01830<JP>
Efficacy
Antiarrhythmic, Antihypertensive, Vasodilator, Adrenergic receptor antagonist
Target
ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
ADRB1 [HSA:153] [KO:K04141]
ADRB2 [HSA:154] [KO:K04142]
  Pathway
hsa04020  Calcium signaling pathway
hsa04022  cGMP-PKG signaling pathway
hsa04024  cAMP signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04261  Adrenergic signaling in cardiomyocytes
hsa04270  Vascular smooth muscle contraction
Interaction
Structure map
map07214  beta-Adrenergic receptor agonists/antagonists
Brite
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  21  Cardiovascular agents
   212  Antiarrhythmic agents
    2123  Beta blockers
     D01830  Arotinolol hydrochloride (JP18)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    ADRA1
     D01830  Arotinolol hydrochloride (JP18) <JP>
    ADRB1
     D01830  Arotinolol hydrochloride (JP18) <JP>
    ADRB2
     D01830  Arotinolol hydrochloride (JP18) <JP>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D01830  Arotinolol hydrochloride
Other DBs
CAS: 68377-91-3
PubChem: 7848892
ChEBI: 31239
ChEMBL: CHEMBL3185966
LigandBox: D01830
NIKKAJI: J365.013H
LinkDB
KCF data

ATOM        24
            1   X   Cl   25.4183  -19.9577
            2   C1d C    26.1100  -13.5100
            3   C1a C    27.3000  -14.2100
            4   N1b N    24.9200  -14.2100
            5   C1a C    26.1100  -12.1100
            6   C1a C    27.3000  -12.8100
            7   C1b C    23.7300  -13.5100
            8   C1c C    22.5400  -14.2100
            9   C1b C    21.3500  -13.5100
            10  S2a S    20.1600  -14.2100
            11  O1a O    22.5400  -15.6100
            12  C8y C    20.1600  -15.6100
            13  N5x N    19.0400  -16.4500
            14  C8y C    19.4600  -17.7100
            15  C8x C    20.8600  -17.7100
            16  S2x S    21.2800  -16.4500
            17  C8y C    18.6200  -18.8300
            18  S2x S    17.2200  -18.8300
            19  C8y C    16.8000  -20.1600
            20  C8x C    17.9200  -21.0000
            21  C8x C    19.0400  -20.1600
            22  C5a C    15.4000  -20.1600
            23  O5a O    14.7000  -18.9700
            24  N1a N    14.7000  -21.3500
BOND        24
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1
            5     4   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     8  11 1
            10   10  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   12  16 1
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   17  21 2
            22   19  22 1
            23   22  23 2
            24   22  24 1

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KEGG   DRUG: Arotinolol
Entry
D07465                      Drug                                   

Name
Arotinolol (INN)
Formula
C15H21N3O2S3
Exact mass
371.0796
Mol weight
371.5411
Structure
Simcomp
Class
Cardiovascular agent
 DG01653  Antiarrhythmics
  DG01806  Class II antiarrhythmic agent
 DG01466  Adrenergic receptor antagonist
  DG01464  beta-Adrenergic receptor antagonist
   DG01461  beta1-Adrenergic receptor antagonist
   DG01462  beta2-Adrenergic receptor antagonist
   DG01463  beta3-Adrenergic receptor antagonist
  DG01465  alpha-Adrenergic receptor antagonist
   DG01457  alpha1-Adrenergic receptor antagonist
Remark
Chemical structure group: DG01303
Product (DG01303): D01830<JP>
Efficacy
Antiarrhythmic, Antihypertensive, Vasodilator, Adrenergic receptor antagonist
Target
ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
ADRB1 [HSA:153] [KO:K04141]
ADRB2 [HSA:154] [KO:K04142]
  Pathway
hsa04020  Calcium signaling pathway
hsa04022  cGMP-PKG signaling pathway
hsa04024  cAMP signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04261  Adrenergic signaling in cardiomyocytes
hsa04270  Vascular smooth muscle contraction
Interaction
Structure map
map07214  beta-Adrenergic receptor agonists/antagonists
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    ADRA1
     D07465  Arotinolol (INN)
    ADRB1
     D07465  Arotinolol (INN)
    ADRB2
     D07465  Arotinolol (INN)
Other DBs
CAS: 68377-92-4
PubChem: 51091795
ChEMBL: CHEMBL93298
LigandBox: D07465
NIKKAJI: J252.818E
LinkDB
KCF data

ATOM        23
            1   C1d C    24.5700  -20.4400
            2   C1a C    25.7824  -21.1400
            3   N1b N    23.3576  -21.1400
            4   C1a C    24.5700  -19.0400
            5   C1a C    25.7824  -19.7400
            6   C1b C    22.1621  -20.4496
            7   C1c C    20.9747  -21.1351
            8   C1b C    19.7835  -20.4471
            9   S2a S    18.5940  -21.1338
            10  O1a O    20.9745  -22.5398
            11  C8y C    18.5940  -22.5338
            12  N5x N    17.4757  -23.3466
            13  C8y C    17.9032  -24.6613
            14  C8x C    19.2856  -24.6611
            15  S2x S    19.7126  -23.3462
            16  C8y C    17.0964  -25.7721
            17  S2x S    15.6801  -25.7726
            18  C8y C    15.2428  -27.1198
            19  C8x C    16.3889  -27.9520
            20  C8x C    17.5345  -27.1191
            21  C5a C    13.8428  -27.1198
            22  O5a O    13.1340  -25.8929
            23  N1a N    13.1601  -28.3025
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     3   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   11  15 1
            16   13  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   16  20 2
            22   18  21 1
            23   21  22 2
            24   21  23 1

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