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)
Drug groups [BR:br08330]
 Antifungal
  DG01883  Imidazole antifungal
   DG00365  Isoconazole
    D04624  Isoconazole
Antimicrobials [BR:br08307]
 Antifungals
  Ergosterol biosynthesis inhibitor
   Imidazole
    D04624  Isoconazole (USAN/INN)
Drug groups [BR:br08330]
 Antifungal
  DG01883  Imidazole antifungal
   DG00365  Isoconazole
Other DBs
CAS: 27523-40-6
PubChem: 47206467
ChEBI: 82865
LigandBox: D04624
NIKKAJI: J9.900G
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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Ontology (4)   
   KEGG BRITE (4)   
Pathway (1)   
   KEGG PATHWAY (1)   
Drug (2)   
   KEGG DGROUP (1)   
   LigandBox (1)   
Chemical substance (3)   
   PubChem (1)   
   ChEBI (1)   
   NIKKAJI (1)   
Gene (1)   
   KEGG ORTHOLOGY (1)   
All databases (11)   

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