KEGG   DRUG: Diltiazem malateHelp
Entry
D03830                      Drug                                   

Name
Diltiazem malate (USAN);
Tiamate (TN)
Formula
C22H26N2O4S. C4H6O5
Exact mass
548.1829
Mol weight
548.6053
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Cardiovascular agent
 DG01653  Antiarrhythmics
Other
 DG01575  Calcium channel blocker
  DG01496  Calcium channel L type blocker
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
ATC code: C05AE03 C08DB01
Chemical structure group: DG00331
Product (DG00331): D00616<JP/US>
Efficacy
Antiarrhythmic, Antihypertensive, Vasodilator (coronary), Calcium channel blocker
Comment
Benzothiazepine derivative
Target
CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
  Pathway
hsa04024  cAMP signaling pathway
hsa04260  Cardiac muscle contraction
hsa04261  Adrenergic signaling in cardiomyocytes
hsa04270  Vascular smooth muscle contraction
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug interaction
Structure map
map07036  Calcium channel blocking drugs
map07037  Antiarrhythmic drugs
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C05 VASOPROTECTIVES
   C05A AGENTS FOR TREATMENT OF HEMORRHOIDS AND ANAL FISSURES FOR TOPICAL USE
    C05AE Muscle relaxants
     C05AE03 Diltiazem
      D03830  Diltiazem malate (USAN)
  C08 CALCIUM CHANNEL BLOCKERS
   C08D SELECTIVE CALCIUM CHANNEL BLOCKERS WITH DIRECT CARDIAC EFFECTS
    C08DB Benzothiazepine derivatives
     C08DB01 Diltiazem
      D03830  Diltiazem malate (USAN)
Target-based classification of drugs [BR:br08310]
 Ion channels
  Voltage-gated ion channels
   Calcium channels
    CACNA1-L
     D03830  Diltiazem malate (USAN)
BRITE hierarchy
Other DBs
CAS: 144604-00-2
PubChem: 17397916
DrugBank: DB00343
LigandBox: D03830
NIKKAJI: J2.207.575F
LinkDB All DBs
KCF data Show

ATOM        38
            1   O6a O    34.0743  -12.2942
            2   C6a C    35.2673  -12.9960
            3   C1c C    36.4603  -12.2942
            4   C1b C    37.6533  -12.9960
            5   O1a O    36.4603  -10.8907
            6   C6a C    38.8463  -12.2942
            7   O6a O    40.0393  -12.9960
            8   O6a O    38.8463  -10.8907
            9   O6a O    35.2673  -14.3995
            10  C5x C    27.3293  -15.0813
            11  C1y C    26.4860  -13.9702
            12  C1y C    26.8217  -12.6115
            13  S2x S    28.0844  -12.0327
            14  N1y N    28.7370  -15.0366
            15  C8y C    29.3397  -12.6558
            16  C8y C    29.6266  -14.0264
            17  C8x C    30.9596  -14.4641
            18  C8x C    32.0052  -13.5284
            19  C8x C    31.7185  -12.1578
            20  C8x C    30.3852  -11.7201
            21  O5x O    26.6066  -16.2826
            22  C1b C    29.4160  -16.3330
            23  C8y C    25.8132  -11.6418
            24  C8x C    25.8132  -10.2399
            25  C8x C    24.5991   -9.5390
            26  C8y C    23.3850  -10.2399
            27  C8x C    23.3850  -11.6418
            28  C8x C    24.5991  -12.3428
            29  O2a O    22.1882   -9.5487
            30  C1a C    21.0032  -10.2327
            31  O7a O    25.1254  -14.2508
            32  C7a C    24.6867  -15.5726
            33  C1a C    23.3018  -15.8579
            34  O6a O    25.6068  -16.6076
            35  C1b C    30.8405  -16.2886
            36  N1c N    31.5091  -17.5659
            37  C1a C    32.9435  -17.5909
            38  C1a C    30.7826  -18.7741
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1 #Up
            5     4   6 1
            6     6   7 1
            7     6   8 2
            8     2   9 2
            9    12  13 1
            10   10  14 1
            11   13  15 1
            12   11  12 1
            13   14  16 1
            14   10  11 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   15  20 2
            21   10  21 2
            22   14  22 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   27  28 2
            28   23  28 1
            29   12  23 1 #Down
            30   26  29 1
            31   29  30 1
            32   11  31 1 #Down
            33   31  32 1
            34   32  33 1
            35   32  34 2
            36   22  35 1
            37   35  36 1
            38   36  37 1
            39   36  38 1

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