KEGG   DRUG: PosaconazoleHelp
Entry
D02555                      Drug                                   

Name
Posaconazole (JAN/USAN/INN);
Noxafil (TN)
Product
Formula
C37H42F2N8O4
Exact mass
700.3297
Mol weight
700.7774
Structure
Mol fileKCF fileDB searchJmolKegDraw
Simcomp SIMCOMP
Class
Antifungal
 DG01523  Triazole antifungal
Cyp inhibitor
 DG01522  CYP3A4 inhibitor
Transporter substrate
 DG01665  P-glycoprotein substrate
Remark
ATC code: 
Activity
Antifungal, Ergosterol biosynthesis inhibitor
Comment
Triazole derivative
alpha-demethylase fungal P450 cytochrome system inhibitor
Target
sterol 14alpha-demethylase [KO:K05917]
  Pathway
Steroid biosynthesis
Metabolism
Transporter: ABCB1 [HSA:5243]
Interaction
CYP inhibition: CYP3A [HSA:1576 1577 1551]
Drug interaction
Structure map
Antifungal agents
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J02 ANTIMYCOTICS FOR SYSTEMIC USE
   J02A ANTIMYCOTICS FOR SYSTEMIC USE
    J02AC Triazole derivatives
     J02AC04 Posaconazole
      D02555  Posaconazole (JAN/USAN/INN)
USP drug classification [BR:br08302]
 Antifungals
  Posaconazole
   D02555  Posaconazole (JAN/USAN/INN)
Antiinfectives [BR:br08307]
 Antifungals
  Ergosterol biosynthesis inhibitor
   sterol 14alpha-demethylase inhibitor
    Triazoles
     Posaconazole
      D02555  Posaconazole (JAN/USAN/INN)
Cytochrome P450 interactions [BR:br08309]
 CYP inhbitors
  CYP3A
   Posaconazole
    D02555  Posaconazole (JAN/USAN/INN)
 Transporter substrates
  ABCB1
   Posaconazole
    D02555  Posaconazole (JAN/USAN/INN)
Antifungals [br08352.html]
 D02555
New drug approvals in the USA [br08319.html]
 New Molecular Entity and New Therapeutic Biological Product Approvals
  D02555
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D02555
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D02555
BRITE hierarchy
Other DBs
CAS: 
171228-49-2
PubChem: 
ChEBI: 
ChEMBL: 
DrugBank: 
PDB-CCD: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        51
            1   C8x C    12.1804  -16.5648
            2   C8x C    13.5842  -16.5648
            3   C8y C    14.2861  -15.3716
            4   C8x C    13.5842  -14.1082
            5   C8x C    12.1804  -14.1082
            6   C8y C    11.4785  -15.3716
            7   N1y N    15.6900  -15.3716
            8   C1x C    16.3918  -16.5648
            9   C1x C    17.7956  -16.5648
            10  N1y N    18.4975  -15.3716
            11  C1x C    17.7956  -14.1082
            12  C1x C    16.3918  -14.1082
            13  C8y C    19.9014  -15.3716
            14  C8x C    20.6033  -16.5648
            15  C8x C    22.0070  -16.5648
            16  C8y C    22.7090  -15.3716
            17  C8x C    22.0070  -14.1783
            18  C8x C    20.6033  -14.1783
            19  O2a O    24.1128  -15.3716
            20  C1b C    24.8147  -16.5648
            21  C1y C    26.2185  -16.5648
            22  C1x C    27.0608  -17.6878
            23  C1z C    28.3945  -17.2667
            24  O2x O    28.3945  -15.8630
            25  C1x C    27.0608  -15.4418
            26  N4y N    10.0748  -15.3888
            27  C8y C     9.2274  -14.2523
            28  N4y N     7.8845  -14.7071
            29  N5x N     7.9021  -16.1247
            30  C8x C     9.2557  -16.5461
            31  C1c C     6.6606  -14.0204
            32  C1c C     5.4540  -14.7372
            33  O1a O     5.4715  -16.1548
            34  C1b C     6.6432  -12.6299
            35  C1a C     5.4099  -11.9383
            36  C1a C     4.2170  -14.0432
            37  O5x O     9.6469  -12.9046
            38  C8y C    29.3867  -18.2590
            39  C1b C    29.3867  -16.2744
            40  N5x N    30.0790  -12.9852
            41  C8x C    28.6752  -12.9852
            42  N5x N    28.2541  -14.3188
            43  N4y N    29.3771  -15.1610
            44  C8x C    30.5002  -14.3188
            45  C8y C    29.3867  -19.6624
            46  C8x C    30.6022  -20.3641
            47  C8y C    31.8175  -19.6624
            48  C8x C    31.8175  -18.2590
            49  C8x C    30.6022  -17.5573
            50  X   F    33.0290  -20.3618
            51  X   F    28.1626  -20.3694
BOND        57
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
            22   19  20 1
            23   21  20 1 #Down
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   21  25 1
            29    6  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 2
            34   26  30 1
            35   28  31 1
            36   31  32 1
            37   32  33 1 #Up
            38   31  34 1 #Down
            39   34  35 1
            40   32  36 1
            41   27  37 2
            42   23  38 1
            43   23  39 1 #Down
            44   40  41 1
            45   41  42 2
            46   42  43 1
            47   43  44 1
            48   40  44 2
            49   39  43 1
            50   38  45 2
            51   45  46 1
            52   46  47 2
            53   47  48 1
            54   48  49 2
            55   38  49 1
            56   47  50 1
            57   45  51 1

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