KEGG   DRUG: Isoconazole nitrate
Entry
D01480                      Drug                                   

Name
Isoconazole nitrate (JAN);
Adestan-G (TN)
Formula
C18H14Cl4N2O. HNO3
Exact mass
476.9817
Mol weight
479.1414
Structure
Simcomp
Class
Antifungal
 DG01883  Imidazole antifungal
Remark
Therapeutic category: 2529 2655
ATC code: D01AC05 G01AF07
Chemical structure group: DG00365
Product (DG00365): D01480<JP>
Efficacy
Antifungal, Ergosterol biosynthesis inhibitor
Comment
Imidazole derivative
Target
sterol 14alpha-demethylase [KO:K05917]
  Pathway
ko00100  Steroid biosynthesis
Interaction
Structure map
map07026  Antifungal agents
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 D DERMATOLOGICALS
  D01 ANTIFUNGALS FOR DERMATOLOGICAL USE
   D01A ANTIFUNGALS FOR TOPICAL USE
    D01AC Imidazole and triazole derivatives
     D01AC05 Isoconazole
      D01480  Isoconazole nitrate (JAN) <JP>
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G01 GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS
   G01A ANTIINFECTIVES AND ANTISEPTICS, EXCL. COMBINATIONS WITH CORTICOSTEROIDS
    G01AF Imidazole derivatives
     G01AF07 Isoconazole
      D01480  Isoconazole nitrate (JAN) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  25  Urogenital and anal organ agents
   252  Genital organ agents
    2529  Others
     D01480  Isoconazole nitrate (JAN)
  26  Epidermides
   265  Antiparasitic dermatosis agents
    2655  Imidazoles
     D01480  Isoconazole nitrate (JAN)
Classification of Japanese OTC drugs [BR:br08313]
 Drugs for women
  51 Other drugs for women
   D01480  Isoconazole nitrate (JAN)
Risk category of Japanese OTC drugs [BR:br08312]
 Drugs requiring guidance
  New approved switch OTC drugs
   Isoconazole nitrate
    D01480  Isoconazole nitrate (JAN)
 First-class OTC drugs
  Inorganic and organic chemicals
   Isoconazole
    D01480  Isoconazole nitrate (JAN)
Antimicrobials [BR:br08307]
 Antifungals
  Ergosterol biosynthesis inhibitor
   Imidazole
    D01480  Isoconazole nitrate (JAN) <JP>
Rx-to-OTC switch list in Japan [br08314.html]
 D01480
Other DBs
CAS: 24168-96-5
PubChem: 7848543
ChEBI: 31728
LigandBox: D01480
NIKKAJI: J290.379B
LinkDB
KCF data

ATOM        29
            1   N2b N    38.9133  -18.1612 #+
            2   O3a O    38.9061  -16.7693
            3   O1b O    37.7115  -18.8632
            4   O3a O    40.1222  -18.8512 #-
            5   C8y C    31.6468  -17.5319
            6   C1c C    31.6526  -16.1344
            7   C8y C    30.4296  -18.2250
            8   C8x C    32.8580  -18.2309
            9   C1b C    32.8696  -15.4354
            10  O2a O    30.4412  -15.4237
            11  C8x C    30.4237  -19.6226
            12  X   Cl   29.2184  -17.5202
            13  C8x C    32.8521  -19.6341
            14  N4y N    34.0810  -16.1460
            15  C1b C    29.2242  -16.1226
            16  C8y C    31.6352  -20.3331
            17  C8x C    35.4156  -15.7059
            18  C8x C    34.0957  -17.5440
            19  C8y C    28.0128  -15.4180
            20  X   Cl   31.6293  -21.7306
            21  C8x C    36.2435  -16.8224
            22  N5x N    35.4314  -17.9645
            23  C8y C    26.8073  -16.1169
            24  C8y C    28.0244  -14.0203
            25  C8x C    25.5961  -15.4121
            26  X   Cl   26.8015  -17.5144
            27  C8x C    26.8189  -13.3156
            28  C8x C    25.6020  -14.0086
            29  X   Cl   29.2358  -13.3322
BOND        30
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     5   6 1
            5     5   7 2
            6     5   8 1
            7     6   9 1
            8     6  10 1
            9     7  11 1
            10    7  12 1
            11    8  13 2
            12    9  14 1
            13   10  15 1
            14   11  16 2
            15   14  17 1
            16   14  18 1
            17   15  19 1
            18   16  20 1
            19   17  21 2
            20   18  22 2
            21   19  23 1
            22   19  24 2
            23   23  25 2
            24   23  26 1
            25   24  27 1
            26   25  28 1
            27   13  16 1
            28   21  22 1
            29   27  28 2
            30   24  29 1

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KEGG   DRUG: Isoconazole
Entry
D04624                      Drug                                   

Name
Isoconazole (USAN/INN)
Formula
C18H14Cl4N2O
Exact mass
413.986
Mol weight
416.1286
Structure
Simcomp
Class
Antifungal
 DG01883  Imidazole antifungal
Remark
ATC code: D01AC05 G01AF07
Chemical structure group: DG00365
Product (DG00365): D01480<JP>
Efficacy
Antifungal, Ergosterol biosynthesis inhibitor
Comment
Imidazole derivative
Target
sterol 14alpha-demethylase [KO:K05917]
  Pathway
ko00100  Steroid biosynthesis
Interaction
Structure map
map07026  Antifungal agents
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 D DERMATOLOGICALS
  D01 ANTIFUNGALS FOR DERMATOLOGICAL USE
   D01A ANTIFUNGALS FOR TOPICAL USE
    D01AC Imidazole and triazole derivatives
     D01AC05 Isoconazole
      D04624  Isoconazole (USAN/INN)
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G01 GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS
   G01A ANTIINFECTIVES AND ANTISEPTICS, EXCL. COMBINATIONS WITH CORTICOSTEROIDS
    G01AF Imidazole derivatives
     G01AF07 Isoconazole
      D04624  Isoconazole (USAN/INN)
Risk category of Japanese OTC drugs [BR:br08312]
 First-class OTC drugs
  Inorganic and organic chemicals
   Isoconazole
    D04624  Isoconazole (USAN/INN)
Antimicrobials [BR:br08307]
 Antifungals
  Ergosterol biosynthesis inhibitor
   Imidazole
    D04624  Isoconazole (USAN/INN)
Other DBs
CAS: 27523-40-6
PubChem: 47206467
ChEBI: 82865
ChEMBL: CHEMBL1571863
LigandBox: D04624
NIKKAJI: J9.900G
LinkDB
KCF data

ATOM        25
            1   C8y C    32.7681  -17.1826
            2   C1c C    32.7739  -15.7850
            3   C8y C    31.5509  -17.8757
            4   C8x C    33.9794  -17.8816
            5   C1b C    33.9910  -15.0860
            6   O2a O    31.5625  -15.0743
            7   C8x C    31.5450  -19.2734
            8   X   Cl   30.3396  -17.1709
            9   C8x C    33.9735  -19.2849
            10  N4y N    35.2024  -15.7966
            11  C1b C    30.3454  -15.7732
            12  C8y C    32.7565  -19.9839
            13  C8x C    36.5371  -15.3565
            14  C8x C    35.2171  -17.1947
            15  C8y C    29.1340  -15.0686
            16  X   Cl   32.7506  -21.3815
            17  C8x C    37.3650  -16.4731
            18  N5x N    36.5529  -17.6152
            19  C8y C    27.9284  -15.7675
            20  C8y C    29.1456  -13.6709
            21  C8x C    26.7172  -15.0627
            22  X   Cl   27.9226  -17.1651
            23  C8x C    27.9400  -12.9661
            24  C8x C    26.7231  -13.6592
            25  X   Cl   30.3570  -12.9827
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 2
            18   15  19 1
            19   15  20 2
            20   19  21 2
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24    9  12 1
            25   17  18 1
            26   23  24 2
            27   20  25 1

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